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Catalysis

Potential-dependent polaron formation activates TiO2 for the hydrogen evolution reaction

Tongwei Wu, Xiaoxi Guo, Guangjie Zhang, Yanning Zhang, Li Song, Zheng Liu, Marko M. Melander, Karoliina Honkala

377

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Organometallic Chemistry

Metal Electronics Mediate Steric and Coordination Number Effects on Palladium (II) C–X Reductive Elimination

Michael Bogdos, Sven Roediger, Florian Ruepp, Patrick Müller, Nathalie Rowlinson, Fabio Masero, Bill Morandi

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Theoretical and Computational Chemistry

RetroSynFormer: Planning multi-step chemical synthesis routes via a Decision Transformer

Emma Granqvist, Rocío Mercado, Samuel Genheden

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Theoretical and Computational Chemistry

Molecular insights on the pre-reactive complex between SHAPE probe and RNA molecules and its role in the SHAPE reaction: a multiscale study

Cécilia Hognon, Ameni Ben Abdeljaoued, Pierre Hardouin, Mélanie Etheve-Quelquejeu, Bruno Sargueil, Damien Laage, Elisa Frezza

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Materials Chemistry

Crystallinity-Enhanced CO2 Adsorption by Sodium Poly(Heptazine Imide) Frameworks

Pedro Ouro, Álvaro Cuevas, Johannes Liessem, Dariusz Mitoraj, Radim Beranek, Eva Díaz, Salvador Ordóñez, Ildefonso Marin-Montesinos, Daniel Pereira, Mariana Sardo, Igor Krivtsov, Luís Mafra, Marina Ilkaeva

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Physical Chemistry

Isomerization-assisted Proton Transfers in MeOH-(H2O)2H+

Diego Hunt, László Turi, Daniel Laria, Krisztián Golobits

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Materials Science

BeamStop: A software for analysing chemical imaging and tomography data

Hongyang Dong, Simon D.M. Jacques, Evangelos Papoutsellis, Andrew M. Beale, Antonis Vamvakeros

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Analytical Chemistry

Monitoring the Nuclear-Cytosolic Shuttling and Phosphorylation Level of Class IIa Histone Deacetylases by Small-Molecule Fluorogenic Probe

Yi-Xuan Fu, Wu-Yingzheng Guo, Zhi-Wen Li, Min Li, Xuan-Jian Peng, Yin-Hua Li, Jun Yin, Da-Wei Wang, Guang-Fu Yang

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Catalysis

Synthesis of γ-Alkylidene Lactones via Molecular Stitching of Carboxylic Acids and Olefins

Edis Crnovrsanin, Sourjya Mal, Manuel van Gemmeren

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Physical Chemistry

Long-lived photoluminescence of unnatural quinine analogues

Ruth Pollard, Ashanti Leone, Paul Waddell, Mark Sims, Jonathan Knowles, Marc Etherington

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Catalysis

One-Pot Electrocatalytic Lignin Depolymerization with In-Situ Extraction: A Feasible Approach Toward Biomass-Based Oils

Lucie Lindenbeck, Silas Brand, Finn Schatz, Franka Stallmann, Nele Petersen, Björn Beele, Jessica Pichler, Marcella Frauscher, Raphaela Süss, Pascal Olschowski, Serhiy Budnyk, Adam Slabon, Bruno Vinicius Manzolli Rodrigues

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Organic Chemistry

Do’s and don’ts when visiting circularly polarized luminescence

Rafael G. Uceda, Sandra Miguez-Lago, Carlos M. Cruz, Sara P. Morcillo, Luis Álvarez de Cienfuegos, Victor Blanco, Araceli G. Campaña, Maria Ribagorda, Delia Miguel, Juan M. Cuerva

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Catalysis

1,2-Dibromoarylalkanes from simple hydrocarbons. DDQ-mediated one-pot reaction.

Karolina Hurej, Dominika Elmerych, Kinga Szydełko, Audrey Pranowo

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Materials Chemistry

Tunable Multicolor Luminescent Carbon Dots from Birch Leaves via a Sequential Segregation Approach

Jia Wang, Henry Opoku, Junkai Ren, Peijuan Zhang, Xin Zhou, Sikha Sanjay Menon, Shi Tang, Dongfeng Dang, Leif J. Jönsson, Ludvig Edman

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Earth, Space, and Environmental Chemistry

Is there an optimal wavelength for germicidal ultraviolet air disinfection?

Zhe Peng, Ben Ma, Daven Henze, Shelly Miller, Joost de Gouw, Jose Jimenez

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Chemical Education

Exploring Feature Engineering for Crystal Structure Classification: Interactive Applications of PCA and PLS-DA Clustering

Danila Shiryaev, Yujing Sun, Emil Jaffal, Anton Oliynyk

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Materials Science

Soft Photo-Ionotronics

Xu Liu, Steven Adelmund, Shahriar Safaee, Wenyang Pan, Robert Shepherd, Thomas Wallin

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Materials Science

Controlling Metal-Organic Framework Crystallization via Computer Vision and Robotic Handling

Kai Xiang Chong, Qusai Alsabia, Zuyang Ye, Andrew McDaniel, Douglas Baumgardner, Dianne Xiao, Shijing Sun

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Chemical Education

Communicating Chemistry Innovation to the Public

Rosaria Ciriminna, Rafael Luque, Cristina Della Pina, Mario Pagliaro

121

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Nanoscience

Charge-based molecular separation using conical nanopores in SiO2 membranes

Nahid Afrin, Shankar Dutt, Alexander Kiy, Vincent Craig, Maria Eugenia Toimil-Molares, Patrick Kluth

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Theoretical and Computational Chemistry

Role of Active Site Residues and Weak Noncovalent Interactions In Substrate Positioning in N,N-Dimethylformamidase

Clorice Reinhardt, David Kastner, Heather Kulik

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Theoretical and Computational Chemistry

Orbital Optimization with Spin-unrestricted and Projected Geminals Reference

Agnes Szabados, Zsuzsanna É. Mihálka, Péter Surján

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Polymer Science

Membrane-anchored polyproline provides protein-like multimerization, controlled permeability and release from lipid vesicles

Rosanna Le Scouarnec, Emmanuel Ibarboure, Lena Léna Alembik, Sébastien Lecommandoux, Jeanne Leblond Chain, Colin Bonduelle

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Biological and Medicinal Chemistry

Dual Organelle Targeting for Intra-Organelle Click: Mitochondria and Endoplasmic Reticulum-Directed Benzothiophene-Fused Cycloalkyne Probes

Aleksandra A. Vidyakina, Sergey A. Silonov, Alexander Y. Ivanov, Elena A. Shpakova, Mia D. Kim, Ekaterina P. Podolskaya, Alexey S. Gladchuk, Irina A. Balova, Stefan Bräse, Natalia A. Danilkina

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Theoretical and Computational Chemistry

AIQM2: Organic Reaction Simulations Beyond DFT

Yuxinxin Chen, Pavlo O. Dral

509

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Biological and Medicinal Chemistry

A Multi-Task Learning Approach for Data Imputation of Compound Bioactivity Values for the SLC Transporter Superfamily

Tarik Cerimagic, Sergey Sosnin, Gerhard Ecker

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Theoretical and Computational Chemistry

Optimizing Absolute Binding Free Energy Calculations for Production Usage

Zhiyi Wu, Gerhard Koenig, Stefan Boresch, Benjamin Cossins

171

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Biological and Medicinal Chemistry

Structure-Based Discovery of a Cryptic Druggable Pocket in TP53 C238Y: Implications for Targeted Therapy

hoosdally shakeel

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Inorganic Chemistry

Diastereomeric ratio affecting the spin transition behaviour of three Fe4L6 tetrahedral cages in solid and solution phases

ARINDAM GUPTA, ANUBHAB PATRA, SANJIT KONAR

135

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Theoretical and Computational Chemistry

Mechanistic study of the light-initiated generation of free diazoalkanes: Towards photo-orthogonal synthesis

Ferdinand L. Pointner, Jonas Poll, Elina K. Taskinen, Vincent George, Tristan Ruff, Florian Rott, Gabriel Mayer, Niklas Gessner, Roger-Jan Kutta, Burkhard König, Patrick Nuernberger, Christian Ochsenfeld, Regina de Vivie-Riedle

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Materials Chemistry

Low-Temperature Oxidation of Simulated Diesel Exhaust Catalyzed by Polyoxovanadate Clusters Stabilized in the Metal-Organic Framework NU-1000

Qin Liu, Zhenhao Hou, Yanghong Yu, Zhihengyu Chen, Yucheng Huang, Chuanqiang Wu, Haofan Yang, Wentuan Bi, Karena W. Chapman, Joseph T. Hupp

144

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Inorganic Chemistry

C=O and C=S bond activation by an annulated 1,4,2-diazaborole

Vignesh Pattathil, Conor Pranckevicius

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Energy

Electrosorption-Induced Deformation of Nanoporous Carbons: Solvation Pressure from Molecular Dynamics and Continuum Theory

Andrei Kolesnikov, Patrick Huber, Michael Fröba, Gennady Gor

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Theoretical and Computational Chemistry

Accurate and Affordable Simulation of Molecular Infrared Spectra with AIQM Models

Yi-Fan Hou, Cheng Wang, Pavlo O. Dral

259

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Earth, Space, and Environmental Chemistry

Methodological considerations for anticipating wildfire ash-associated organic carbon changes in water supplies

Soosan Bahramian, Fariba Amiri, Uldis Silins, William B. Anderson, Mike Stone, Monica B. Emelko

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Theoretical and Computational Chemistry

On the Reproducibility of Free Energy Surfaces in Machine-Learned Collective Variable Spaces

Florian M. Dietrich, Matteo Salvalaglio

206

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Materials Science

Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions

Massimiliano Lupo Pasini, Pei Zhang, Jong Youl Choi, German Samolyuk, Markus Eisenbach, Ying Yang

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Inorganic Chemistry

Rhenium-Selenido Corroles: Reflections on 5d Metalloporphyrins and Metallocorroles as Triplet Emitters and Photosensitizers

Abraham Alemayehu, Jeanet Conradie, Simon Larsen, Bjørn Cicerôn Lukas Pérez, Nicholas S. Settineri, Abhik Ghosh

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Biological and Medicinal Chemistry

Assessing Campylobacter jejuni Extracellular Vesicle-Host Interaction Using a Microfluidic Platform with Caco-2 Spheroides-on-Chip

Silvia Tea Calzuola, Debora Pinamonti, Francesco Rizzotto, Jeanne Malet-Villemagne, Céline Henry, Christine Péchaux, Jean-Baptiste Blondé, Emmanuel Roy, Marisa Manzano, Goran Lakisic, Sandrine Truchet, Jasmina Vidic

361

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Catalysis

Synthesis of a library of bifunctional N-heterocyclic carbene ligand precursors with hydrogen bond donor subunits

Dimitrios-Ioannis Tzaras, Maximilian Voigtländer, Birte Zimmermann, Tobias Rüffer, Teichert Johannes

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Theoretical and Computational Chemistry

Data-driven Coarse-Graining with Simple Functional Forms

Dylan Fortney, Brett Savoie

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Theoretical and Computational Chemistry

A Foundation Model for Accurate Atomistic Simulations in Drug Design

Thomas Plé, Olivier Adjoua, Anouar Benali, Evgeny Posenitskiy, Corentin Villot, Louis Lagardère, Jean-Philip Piquemal

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Chemical Education

A 3–D Printed Millifluidic Reactor for Continuous Flow Photocatalysis in the Teaching Laboratory

Ryan Snyder, Alan Wortman, Yue Xin, Laura Penabad, Lauren Rich, Corinna Schindler, Robert Kennedy, Corey Stephenson

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Chemical Engineering and Industrial Chemistry

Repurposing a conventional oil refinery for biomass processing to aviation fuel: process design and techno-environmental evaluation for a real operating plant

Valeria González, Alejandro Pedezert, Lucia Pittaluga, Soledad Gutierrez, Roberto Kreimerman, Ana Inés Torres

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Theoretical and Computational Chemistry

A Class of Carbon Allotropes: One-Dimensional Interlocked Carbon Chains

Quanjie Zhong

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Energy

Biohydrogen Production via Genetically Optimized Dual-Stage Fermentation with Directed CO2 Capture and Biological Recycling: A Theoretical Framework

Rafsan Aziz Khan

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Physical Chemistry

Mechanism of Ag+-induced Folding of a Bacterial Peptide from Replica-Exchange Molecular Simulations

Florian E.C. Blanc, Maggy Hologne, Mélodie Demontrond, Henry Chermette, Olivier Walker

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Biological and Medicinal Chemistry

Generative protein design meets synthetic porphyrin assembly

Hiroaki Inaba, Hiroki Onoda, Takayuki Uchihashi, Atsunori Oshima, Osami Shoji

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Theoretical and Computational Chemistry

Unraveling the Role of Counter-Cations in the Pd-Catalyzed Carboxylic Acid C-H Activation

Zhewei Li, Yanhui Tang, Ming Lei

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Materials Science

Amplification of photochemical chiroptical activity of chiral gold nanocubes

Shashank K. Gahlaut, Oscar Avalos Ovando, Ryeong Myeong Kim, Ridwan Hussein, Sabrina Juergensen, Stephanie Reich, Alexander O. Govorov, Ki Tae Nam, Ilko Bald

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Inorganic Chemistry

Steric Control in Low-Valent Mn Diamide Complexes: Contrasting Magnesium and Manganese in N₂ and Benzene Activation

Siad Wolff, Matthew J. Evans, Thayalan Rajeshkumar, Dat. T. Nguyen, Konstantin B. Krause, Christian Herwig, Laurent Maron, Cameron Jones, Christian Limberg

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Theoretical and Computational Chemistry

Revolutionizing Spectroscopic Analysis Using Sequence-to-Sequence Models I: From Infrared Spectra to Molecular Structures

Ethan French, Xianqi Deng, Siqi Chen, Cheng-Wei Ju, Xi Cheng, Lijun Zhang, Xiao Liu, Hui Guan, Zhou Lin

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Inorganic Chemistry

Concurrent formation of ice network within mineral colloids with suppressed volume expansion

Hongkun LI, YUNCHEN LONG, JUNDA SHEN, XINXUE TANG, JIAHUA LIU, CHONG WANG, BINBIN ZHOU, BO LI, JING ZHONG, xiao ma, JIAN LU, YANG YANG LI

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Polymer Science

Synthesis of high glass transition temperature (meth)acrylic polymers bearing norbornadiene dimer via Lewis pair polymerization

Miona Iwai, Shin-ichi Matsuoka

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Theoretical and Computational Chemistry

Understanding cation and surface charging effects at electrified interfaces using neural network interatomic potentials

Jiawei Guo, Marcos Calegari Andrade, Christopher Hahn, Ambarish Kulkarni, Nitish Govindarajan

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Inorganic Chemistry

Machine Learning-Assisted Parameter Dataset Establishment and Query System Design of the “POSTParamQuery” Web Application within the Preferential Occupancy Site Theory (POST) Framework: Practical Applications in Doped Luminescent Materials

ling li, Xiaoguang Liu

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Earth, Space, and Environmental Chemistry

Photolysis at the Speed of Light: Chemical Free Degradation of Trace Organic Contaminants by Bespoke Photolysis Using High Intensity UV LEDs

Jessica L. Bennett, Sean A. MacIsaac, Jin Li, Metyn B. Rehman, Rae E. Fitzgerald, Amina K. Stoddart, Graham A. Gagnon

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Polymer Science

Ultrathin surface-attached hydrogel coating for potential reversible nanogluing of implants

Laura Finck, Valentin Hagemann, Nina Ehlert, Sebastian Polarz, Henning Menzel, Jana Schwieger, Verena Scheper

194

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Physical Chemistry

Composite hydrogels of phenylalanine dipeptides with trivalent metal cations

Vanessa Jerschabek, Chife Fidelis, Melissa Kemesies, Jonas Volmer, Anna Roth, Christian Schwieger, Haleh Hashemi-Haeri, Dariush Hinderberger

100

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Materials Chemistry

Polymorph-induced reducibility and electron trapping energetics of Nb and W dopants in TiO2

Amit Chaudhari, Andrew Logsdail, Andrea Folli

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Biological and Medicinal Chemistry

Fluorescence Quenching Properties and Bioimaging Applications of Readily Accessible Blue to Far-Red Fluorogenic Triazinium Salts

Veronika Šlachtová, Daniel Bím, Krisztina Németh, Eliza Barańska, Simona Bellová, Martin Dračínský, Rastislav Dzijak, Péter Kele, Tomáš Slanina, Milan Vrabel

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Theoretical and Computational Chemistry

Navigating the Electronic Grand Potential Surface with Analytical Nuclear Derivatives of Grand-Canonical Density-Functional Theory

Yichi ZHANG, Ka Lok Chan, Fu Kit Sheong

414

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Catalysis

Ligand Controlled Regioselectivities in C–H Activation - A Case Study on Approaches for the Rationalization and Prediction of Selectivities

Fritz Deufel, Manuel van Gemmeren

155

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Theoretical and Computational Chemistry

High throughput tight binding calculation of electronic HOMO-LUMO gaps and its prediction for natural compounds

Sascha Thinius

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Analytical Chemistry

Fragmentation of deprotonated plumeran indole alkaloids by electrospray ionization tandem mass spectrometry

Yan Robles, Ricardo Vessecchi, Ivo Vieira, Raimundo Braz-Filho, Antônio Crotti

107

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Theoretical and Computational Chemistry

BigSolDB 2.0: a dataset of solubility values for organic compounds in organic solvents and water at various temperatures

Lev Krasnov, Dmitry Malikov, Marina Kiseleva, Sergei Tatarin, Stanislav Bezzubov

165

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Materials Chemistry

Programmable Hydrogels by Combining Persistent and Transient Dynamic Bonds

Chamoni W. H. Rajawasam, Nirob K. Saha, Corvo Tran, Sophia M. Costantino, Michael Weeks, Kathleen McCoy, Jessica L. Sparks, C. Scott Hartley, Dominik Konkolewicz

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Chemical Engineering and Industrial Chemistry

A consistent set of thermophysical properties of methane curated with machine learning

Matheus Maximo-Canadas, Rubens Caio Souza, Julio Cesar Duarte, Jakler Nichele, Leonardo Santos de Brito Alves, Luis Octavio Vieira Pereira, Ligia Gaigher Franco, Itamar Borges Jr

101

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Materials Science

Optimizing mixtures of metal–organic frameworks for robust and bespoke passive atmospheric water harvesting

Charles Harriman, Qia Ke, Thijs Vlugt, Ashlee Howarth, Cory Simon

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Catalysis

Contrary to Popular Belief, B2pin2 is Not Air Stable

Wesley Hatcher, Satheesh Vanaparthi, Michael Young, Erik Romero

203

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Materials Chemistry

A multi-objective platform for autonomous targeting and optimization of colloidal quantum dots

Neal Munyebvu, Steven Dunn, Philip Howes

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Catalysis

Green-light Cerium Photocatalysis enabled by Pyridine N-oxide Ligands

Nicolas Mueller, Jessica Stahl, Julia Stoiber, Burkhard Koenig

126

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Polymer Science

Crosslinking 1,4-Polybutadiene via Allylic Amination: A New Strategy for Deconstructable Rubbers

Mercie Hodges, Ana Paula Kitos Vasconcelos, Laura Reed, Matthew Golder

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Catalysis

Deazaflavin-Catalyzed Arylation of White Phosphorus with Aryl Bromides and Chlorides

Jannes Rückel, Tetiana Pavlovska, Martin Gawron, Radek Cibulka, Robert Wolf

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Theoretical and Computational Chemistry

Quantification of the basis set error for molecules in strong magnetic fields and general orientation

Raunak Farhaz, Florian A. Bischoff, Simon Blaschke, Stella Stopkowicz

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Catalysis

1,2-Aminosulfonylation of Alkenes via Photoexcited Cu(I)- Sub-strate Complex: A Three-Component Coupling Approach

Prithwa Das, Marco A. Henriquez, Camilo Verdugo, Alan R. Cabrera, Oliver Reiser

153

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Analytical Chemistry

Self-supervised learning of molecular representations from millions of tandem mass spectra using DreaMS

Roman Bushuiev, Anton Bushuiev, Raman Samusevich, Corinna Brungs, Josef Sivic, Tomáš Pluskal

2,735

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Analytical Chemistry

Understanding m/z range settings for MS/MS scans: a case study with intact glycopeptides

Tim Veth, Kathryn Kothlow, Nicholas Riley

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Physical Chemistry

Sustained formation, movement and destruction of complex coacervates in a waste-less system driven by electricity

Svetlana Samokhvalova, Kalliopi Fourli, Luis Calahorra Río, Guillermo Monreal Santiago

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Chemical Engineering and Industrial Chemistry

Scaling Laws for Electroosmotic Flow of Power-Law Fluids in Fractal Branching Networks

Ashish Garg

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Materials Chemistry

Impact of Octahedral Aluminium Sites on Guest Molecule Adsorption in Zeolites: A Computational Study of 5-Fluorouracil in Zeolite FAU

Michael Fischer

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Nanoscience

Mechanically Robust, Thermally Stable, and Fully Bio-Sourced Eutectogel Electrolytes for MXene-based Flexible Supercapacitor

Omish Sethi, Akshidha Singla, Gagandeep Singh, Kanica Sharma, Iqbal Singh, Aman Mahajan, Ashwani Kumar Sood, Tejwant Singh KANG

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Organic Chemistry

Photochemical arylation reactions mediated by a terpyridine cobalt complex

Alexander Erhard, Benjamin Falge, Felice Arp, Jesús Lucia Tamudo, Thomas Rittner, Enrico Tapavicza, Patrick Nuernberger, Robert Wolf

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Theoretical and Computational Chemistry

Binding Free Energy Calculations for Bromodomain Ligands: A Binding Affinity Tool-Based Approach

Jetmir Haxhija, Marius Amann, Stefan Günther, Thorsten Koslowski

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Theoretical and Computational Chemistry

Wiggle150: Benchmarking Density Functionals And Neural Network Potentials On Highly Strained Conformers

Rebecca Brew, Ian Nelson, Meruyert Binayeva, Amlan Nayak, Wyatt Simmons, Joseph Gair, Corin Wagen

688

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Theoretical and Computational Chemistry

MolSculptor: a diffusion-evolution framework for multi-site inhibitor design

Yanheng Li, Xiaohan Lin, Yize Hao, Jun Zhang, Yi Qin Gao

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Analytical Chemistry

Carbon Quantum Dots Prepared by Hydrothermal Method for Drug Delivery, Photocatalysis, and Bioimaging Applications

Sarmistha Panigrahi

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Nanoscience

Precision-Controlled Single-Molecule Piezoelectric Devices

Yutian Zhang, Jin Qiu, Rui Wang, Xuanying Chen, Qi Zou, He Tian

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Theoretical and Computational Chemistry

Improved Solubility Predictions in scCO2 Using Thermodynamics-Informed Machine Learning Models

Dmitriy Makarov, Nikolai Kalikin, Yury Budkov, Pavel Gurikov, Sergey Kruchinin, Abolghasem Jouyban, Michael Kiselev

145

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Materials Chemistry

A Multiscale Investigation of a Cation Water Exchange Mechanism for Reversible K+ Insertion into Prussian Blue Analogs

Saida Cora, Vincent Briselli, Caitlyn M. Cannan, Joel Gardner, Paul A. Kempler, Veronica Augustyn, Shannon Boettcher, Yogesh Surendranath, Niya Sa

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Analytical Chemistry

Ion Dynamics and Polarizations in Simulated Nanopore under Alternating Current Controls

Zicheng Yang, Nick D’Antona, Shannon W. Boettcher, Niya Sa

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Physical Chemistry

Nanoplastic-induced Disruption of DPPC and Palmitic Acid Films: Implications for Membrane Integrity

Shamma Jabeen Proma, Biswajit Biswas, Mohamed Yaseen Noor, Heather C. Allen

234

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Theoretical and Computational Chemistry

Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods

Mukunda Mandal, Matthew R. Hermes, Fabian Berger, Joachim Sauer, Laura Gagliardi

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Theoretical and Computational Chemistry

Benchmarking Classical Molecular Dynamics Simulations for Computational Screening of Lithium Polymer Electrolytes

Jurgis Ruza, Pablo Leon, KyuJung Jun, Jeremiah Johnson, Yang Shao-Horn, Rafael Gomez-Bombarelli

581

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Inorganic Chemistry

Exploring the Synthesis of a Rare-Earth Cluster-Based Metal–Organic Framework Using Alternative Yttrium(III) Precursors

Hudson A. Bicalho, Isabella Lopez-Delgado, Clara V. Diniz, Zoey Davis, Ashlee J. Howarth

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Analytical Chemistry

Accelerating Biotherapeutics Discovery: Blueprint for a Universal LC-MALDI-MS Offline Approach

Elizabeth Bayne, Zhuo Gao, Yuan Jiang, Raffeal Bennett, Erik Regalado, Gregory Pirrone, Alexey Makarov

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Biological and Medicinal Chemistry

Covalent Modification of Glutamic Acid Inspired by HaloTag Technology

Herbert Waldmann, Ruirui Zhang, Jie liu, Raphael Gasper, Petra Janning

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Organometallic Chemistry

Photo/Thermally Induced Reversible (De-)Coordination of the Perfluorinated Cp* Ligand in Metallocenes

Robin Sievers, Nick Hartmann, Paulin S. Riemann, Tim-Niclas Streit, Moritz Malischewski

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Inorganic Chemistry

Utilizing Single-Crystalline Transformations for Precise Atom Placement in Multicomponent Cluster-Based Coordination Networks

Linfeng Chen, Erika Samolova, Mingjie Xu, Hang Yin, Hengchuan Zhang, Milan Gembicky, Alina Schimpf

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Theoretical and Computational Chemistry

Kinetic predictions for SN2 reactions using the BERT architecture: Comparison and interpretation.

Chloe Wilson, María Calvo, Stamatia Zavitsanou, James Somper, Ewa Wieczorek, Tom Watts, Jason Crain, Fernanda Duarte

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Polymer Science

Suppression of macroscopic phase separation in polymer blends confined within the interstitial pores of dense nanoparticle packings

Trevor Devine, Dean DeLongchamp, Daniel Sunday, Lilin He, Robert Riggleman, Daeyeon Lee

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Biological and Medicinal Chemistry

Mitochondria-targeting abasic site-reactive probe (mTAP) enables the manipulation of mitochondrial DNA repair and turnover

Anal Jana, Yu-Hsuan Chen, Linlin Zhao

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Biological and Medicinal Chemistry

Bioselective Materials

Sanjukta Mohan, Debasish Mishra

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Nanoscience

Orthogonal investigation at single-particle and ensemble levels uncovers lipoprotein-extracellular vesicle binding

Angelo Musicò, Roberto Frigerio, Karl Normak, Sabrina Scolari, Alessandro Gori, Paolo Arosio, Annalisa Radeghieri, Lucia Paolini, Irantzu Llarena, Sergio Moya, Andrea Zendrini, Paolo Bergese

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Nanoscience

An Integrated Plasmonic Sensing Array for Chemical Fingerprinting and Flavour Profiling in Beverages and Other Liquids

Justin Sperling, Daniel Osbourne, Badri Aekbote, Anthony Perri, Rebecca Setford, Hanyu Gao, Liam Wilson, Chad Sipperley, Rudolf Schick, Caroline Gauchotte-Lindsay, William Peveler, Alasdair Clark

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Materials Chemistry

Electrochemical Generation of Chlorine and Hydrogen from Waste Poly(vinyl chloride)

Bertrand Neyhouse, Grace Cook, Rahul Jha, Anne McNeil

103

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Chemical Engineering and Industrial Chemistry

Reaction Exploration Reveals Strong Kinetic Filtering in Li-Ion Battery Electrolyte Degradation

Hsuan-Hao Hsu, Tianfan Jin, Brett Savoie

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Materials Chemistry

Ubiquitous Chiral Symmetry Breaking of Conjugated Polymers via Liquid-Liquid Phase Separation

Zhuang Xu, Ziming Wang, Rui Zhang, Archana Verma, Justin S. Neu, Priyotosh Bairagya, Sanghyun Jeon, Alec M. Damron, Joshua M. Rinehart, Justine S. Wagner, Sina Sabury, Xuyi Luo, Anna M. Österholm, Jianguo Mei, Jeffrey S. Moore, Wei You, John R. Reynolds, Nicholas E. Jackson, Ying Diao

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Materials Chemistry

Impact of Crystal Structure on the Thermoelectric Properties of n-Type SrTiO3

Alveena Khan, Joseph Flitcroft, Jonathan Skelton

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Biological and Medicinal Chemistry

Reaction-based Ratiometric Sensors for Imaging Bio-Analytes in Living Cells Using Spontaneous Raman Scattering

Sujit Kumar Das, Heqi Xi, Itsuki Yamamoto, Katsumasa Fujita, Ankona Datta

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Catalysis

Optimising Bromination of Phenols: Investigating the Role of pH and Oxidizer in Electrophilic Substitution Reaction

Hamdan Malani

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Theoretical and Computational Chemistry

Discriminant Analysis Optimizes Progress Coordinate in Weighted Ensemble Simulations of Rare Event Kinetics

Praveen Ranganath Prabhakar, Dhiman Ray, Ioan Andricioaei

251

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Theoretical and Computational Chemistry

Hydrogen Bonds under Electric Fields with Quantum Accuracy

Alessandro Amadeo, Marco Francesco Torre, Klaudia Mràzikovà, Franz Saija, Sebastiano Trusso, Jing Xie, Matteo Tommasini, Giuseppe Cassone

182

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Materials Chemistry

Spring-Like Behavior in [8]Helicene Diimides: How Helical Pitch Governs Optical Anisotropy and Electronic Conjugation

Fridolin Saal, Vincenzo Brancaccio, Krzysztof Radacki, Holger Braunschweig, Prince Ravat

116

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Theoretical and Computational Chemistry

Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design

Helle W. van den Maagdenberg, Jikke de Mol van Otterloo, J. G. Coen van Hasselt, Piet H. van der Graaf, Gerard J. P. van Westen

312

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Theoretical and Computational Chemistry

Automated Annotation of Sites of Metabolism from Biotransformation Data

Roxane Axel Jacob, Angelica Mazzolari, Johannes Kirchmair

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Energy

A transition-metal-and-solvent-free dual-graphite battery for grid-scale energy storage

Minh Canh Vu, Hrishikesh Srinivasan, Priyadarshini Mirmira, Emily Doyle, Reginaldo Gomes, Chibueze Amanchukwu

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Energy

Beyond Lithium Lanthanum Titanate: Metal-Stable Hafnium Perovskite Electrolytes for Solid-State Batteries

Ahmed Biby, Basant Ali, Charles Musgrave

175

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Theoretical and Computational Chemistry

Computationally efficient DFT-based sampling of ion diffusion in crystalline solids

Hannes Gustafsson, Fabian Schwarz, Thijs Smolders, Senja Barthel, Amber Mace

147

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Materials Science

ZnGa₂Te₄ Thin-Film Photocathodes for Photoelectrochemical CO₂ Reduction

Shaham Quadir, Yungchieh Lai, Melissa Gish, John Mangum, Wayne Zhao, Ruo Xi Yang, Mona Abdelgaid, Christopher Muzzillo, Kristin Persson, Joel Haber, Sage Bauers, Andriy Zakutayev

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Biological and Medicinal Chemistry

Preorganized electric fields in voltage-gated sodium channels

Yi Zheng, Taoyi Chen, Valerie Vaissier Welborn

296

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Biological and Medicinal Chemistry

Exploring a Druggable Hydrophobic Tunnel in the 5-HT2A Receptor with Potent Phenethylamines

Icaro A. Simon, Eline Pottie, Kasper Harpsøe, Anders A. Jensen, Jesper L. Kristensen, Christophe P. Stove, Christian B. M. Poulie

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Catalysis

The role of Anions and Additives in Electrochemical CO2 Reduction

Katharina Trapp, Jimun Yoo, Maria R. Lukatskaya

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Nanoscience

Cost-efficient folding of functionalized DNA origami nanostructures via staple recycling

Emilia Tomm, Guido Grundmeier, Adrian Keller

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Materials Chemistry

Glutathione-Nucleotide Supramolecular Hydrogels with Intrinsic Antiviral, Antibacterial, and Anticancer Activities

Tridib K. Sarma, Vidhi Agarwal, Vaishali Saini, Aditya Prasun, Nidhi Varshney, Amrita Chakraborty, Hem Chandra Jha

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Biological and Medicinal Chemistry

Advanced computational methods in protein simulations — A case study of enhanced sampling applied to membrane transporters

Jonathan Colburn, Simon Lichtinger, Philip Biggin

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Physical Chemistry

On the retrieval of genuine ultraviolet liquid-microjet photoelectron spectra

Edoardo Simonetti, Helen Fielding

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Materials Chemistry

Strong Magnetic Exchange Coupling of a Dibenzo-fused Rhomboidal Nanographene and its Homocoupling with Tunable Periodicities on a Metal Surface

Ana Barragán, Goudappagouda -, Manish Kumar, Diego Soler-Polo, Elena Pérez-Elvira, Andrés Pinar Solé, Alba García-Frutos, Zhiqiang Gao, Koen Lauwaet, José M. Gallego, Rodolfo Miranda, David Écija, Pavel Jelínek, Akimitsu Narita, José I. Urgel

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Organic Chemistry

How London Dispersion Affects Intrinsic Reactivity

Nilangshu Mandal, Guanqi Qiu

171

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Catalysis

Interfacial Proton-Transfer Kinetics Using Model Tungsten Oxide Thin Films

Dwaipayan Roychowdhury, Nick D’Antona, Yang Zhao, Yogesh Surendranath, Veronica Augustyn, Paul Kempler, Shannon Boettcher

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Nanoscience

Photo-induced and Thermal Bistability of Spin Crossover Nano-particles

Nadeem Natt, Benjamin Powell

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Analytical Chemistry

High-throughput Fluorescence-guided Sequential Single-Cell MALDI-ICC Mass Spectrometry

Marisa Asadian, Seth Croslow, Timothy Trinklein, Stanislav Rubakhin, Fan Lam, Jonathan Sweedler

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Organic Chemistry

Disubstituted fluorocyclopropanes for 2-heterosubstituted electron-rich indolizine synthesis

Angelina Bobrova, Maxim A. Novikov, Julia V. Burykina, Konstantin P. Trainov, Yury V. Tomilov

111

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Organic Chemistry

Designer tetrazine probes for chemical labeling of isocyanide-containing natural products

Annika E. Esch, Dana C. Schneider, Alena Strüder, Gabriel Castro-Falcon, Giovanni Andrea Vitale, Maximilian Knab, Grant S. Seiler, Tadeusz F. Molinski, Daniel Petras, Evi Stegmann, Heike Brötz-Oesterhelt, Chambers C. Hughes

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Polymer Science

Ultrasmall Poly-L-Lysine Nanoparticles

Thu Phuong Le, Joachim Kohlbrecher, Paula Malo de Molina

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Materials Chemistry

Molecular simulation of CO2 and H2O adsorption/deformation on model cement materials

Carlos Nieto-Draghi, Theodorus De Bruin, Kateryna Voronetska

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Organic Chemistry

Selective Cycloaddition Reactions of Sulfo-Biginelli Derived 1,2,6-Thiadiazines

Clare Hill, Michael Sambor, Peter Wipf

145

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Earth, Space, and Environmental Chemistry

Mitigation of indoor air pollution from air cleaners using a catalyst

Rebecca Mesburis, Madison Rutherford, Anne V. Handschy, Douglas A. Day, Melissa A. Morris, Anna C. Ziola, Zhe Peng, Joost de Gouw, Jose L. Jimenez

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Energy

Evaluating and Interpreting the Predictive Power of Features in Battery Lifetime Prediction

Xiao Cui, Shijing Sun, William Chueh

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Materials Science

Fast potassium ion transport in sub-1 nm pores of self-assembled polymer membranes derived from linoleic acid

Christopher Johnson, Ruiqi Dong, Chinedum Osuji

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Theoretical and Computational Chemistry

Constructing Accurate Potential Energy Surfaces with Limited High-Level Data Using Atom-Centered Potentials and Density Functional Theory

Mahsa Nazemi Ashani, Alberto Otero-de-la-Roza, Gino A. DiLabio

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Physical Chemistry

Ion Specific Effects on the Rheology of Cellulose Nanofibrils in the Presence of Salt

Ravisara Wattana, Daehwan Park, Chinedum Osuji

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Physical Chemistry

Fouling Resistant Nanofiltration Membranes From Self-Assembled Quaternary Ammonium Monomers

Junkyu Hwang, Na Kyung Kim, Chinedum Osuji

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Analytical Chemistry

Energetics of Carboxylate-Metal Bonds in Polymetallic Rings

Niklas Geue, Tim Renningholtz, George F. S. Whitehead, Grigore A. TImco, Cristina Trujillo, Perdita E. Barran, Richard E. P. Winpenny

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Materials Science

Agentic Assistant for Material Scientists

Ruozhu Feng, Yangang Liang, Tianzhixi Yin, Peiyuan Gao, Wei Wang

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Materials Chemistry

Surface Oxidation of Transition Metal Nitrides

Ji Liu, Jean Pierre Glauber, Julian Lorenz, Detlef Rogalla, Corinna Harms, Anjana Devi, Michael Nolan

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Organic Chemistry

Lewis Acid-Mediated Intermolecular [2π+2σ] Cycloaddition Between Enol Ethers and Bicyclo[1.1.0]butanes

Shi-Wu Li, Shijie Zhu, Yukun Meng

377

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Theoretical and Computational Chemistry

Lattice free energies of molecular crystals using normalizing flow

Edgar Olehnovics, Yifei Michelle Liu, Nada Mehio, Ahmad Y Sheikh, Michael Shirts, Matteo Salvalaglio

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Theoretical and Computational Chemistry

Design of CO2-philic Molecular Units with Large Language Models

Konstantinos Vogiatzis

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Catalysis

Achieving versatile Cu-catalyzed multicomponent 1,1-aminosilylation reactions from feedstock reagents

Leonel Jimenez Barrios, Manuel Manzanares, Melissa Zamora, Erik Romero

169

Downloads

Biological and Medicinal Chemistry

Mapping the L-tryptophan Capped Copper Nanocluster Mediated Binding and Targeted pH-Responsive Release of Doxorubicin via Fluorescence Resonance Energy Transfer (FRET)

Aarya ., Anna Sebastian, Kavya P., Indrajit Bhattacharjee, Abhishek S. Shekhawat, Bibhu Ranjan Sarangi, Supratik Sen Mojumdar

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Analytical Chemistry

From Solution to Gas Phase: Revealing Ligand-Dependent Confor-mations of Ribonuclease A with Tandem-Trapped Ion Mobility Spectrometry

Fanny Liu, Mengqi Chai, Tianming Qu, Tyler Cropley, Lianqing Zheng, Wei Yang, Christian Bleiholder

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Physical Chemistry

Unlocking Neptunium(IV) Aqueous Chemistry via Polyoxometalate-Mediated Reduction and Stabilization

Ashley Hastings, Ian Colliard, Derrick Kaseman, Christopher Colla, Gauthier Deblonde

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Materials Science

Cluster-Graph Fingerprinting: A Framework for Quantitative Analysis of Machine-Learned Interatomic Model Training and Simulation Data

Benjamin Laubach, Rebecca Lindsey

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Analytical Chemistry

ShimNet: A neural network for post-acquisition improvement of NMR spectra distorted by magnetic-field inhomogeneity

Sylwia Jopa, Marek Bukowicki, Alexandra Shchukina, Krzysztof Kazimierczuk

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Analytical Chemistry

In Sample pH Measurement by 31P Phosphate NMR

David Pantoja-Uceda, Douglas Laurents

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Chemical Engineering and Industrial Chemistry

Toward Accurate Quantum Mechanical Thermochemistry: (2) Optimal Methods for Enthalpy Calculations from Comprehensive Benchmarks of 284 Model Chemistries

Haoyang Wu, Anna C. Doner, Hao-Wei Pang, William H. Green

124

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Theoretical and Computational Chemistry

Designing Molecular Qubits: Computational Insights into First-Row and Group 6 Transition Metal Complexes

Arturo Sauza-de la Vega, Andrea Darù, Stephanie Nofz, Laura Gagliardi

268

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Energy

Technoeconomic Insights into Metal Hydrides for Stationary Hydrogen Storage

Xinyi Wang, Peng Peng, Matthew Witman, Vitalie Stavila, Mark Allendorf, Hanna Breunig

559

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Polymer Science

GPepT: A foundation language model for peptidomimetics incorporating non-canonical amino acids

Yuna Oikawa, Takanori Uzawa, Francois Berenger, Noriko Minagawa, Akiko Yumoto, Hideaki Takaku, Ryo Tamura, Yoshihiro Ito, Koji Tsuda

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Organometallic Chemistry

1,2-Dihydropyrimidine Synthesis via Titanium-Mediated Multicomponent Coupling of Alkynes, Nitriles, and Aldehydes

Rachel Dunscomb, Connor Frye, Xavier Murray, Ian Tonks

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Energy

Nanostructure-informed Multiscale Modeling of Degradation Effects on Proton Conductivity in Nafion® Membranes

Xingyu Zhang, Robert Pöschl, Andreas Ennemoser, Alejandro A. Franco

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Energy

Digital Correlation Analysis and Optimization of Microporous Layer Through a Machine Learning Workflow for PEMFC Applications

Rashen Lou Omongos, Diego E. Galvez-Aranda, Francisco Fernandez, András Vernes, Alejandro A. Franco

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Physical Chemistry

Solving the Cellulose I Polymorphic Structural Riddle: Disorder in Hydrogen Bond Networks Activates Diagnostic Terahertz Dynamics

Emily Verhaeg, Hiromichi Hoshina, Jun Kikuchi, Luca Catalano, Michael Ruggiero

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Materials Chemistry

Enhancing Flame Retardancy in Polypropylene Composites: A Bayesian Optimization Approach

Eric Verret, Sophie Duquesne, Anthony Collin, Martin Stievenard

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Catalysis

CO-Degassing in a Segmented Slug Flow Reactor Enables Continuous Linear Alcohol Formation from Alkenes using a single, non-assisted Rh-catalyst by Switching Between Hydroformylation and Aldehyde Reduction

Arno Windisch, Peter Pey, Thomas Seidensticker

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Chemical Engineering and Industrial Chemistry

Enhancing ILThermo Reliability for Machine Learning: Statistical Resolution of Conflicted Activity Data

Hedayat Haddadi, Adam Kloskowski

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Energy

Virtual Characterization via Knowledge-Enhanced Representation Learning: from Organic Conjugated Molecules to Devices

Guojiang Zhao, Qi Ou, Zifeng Zhao, Shangqian Chen, Haitao Lin, Xiaohong Ji, Zhen Wang, Hongshuai Wang, Hengxing Cai, Lirong Wu, Shuqi Lu, FengTianCi Yang, Yaping Wen, Yingfeng Zhang, Haibo Ma, Zhifeng Gao, Zheng Cheng, Weinan E

274

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Theoretical and Computational Chemistry

On the Performance of the Bethe-Salpeter Equation for Electronic Excitations in First-Row Transition Metal Complexes

Florian Bogdain, Oliver Kuehn

126

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Materials Chemistry

Mechanochemical Synthesis Enables Melting, Glass Formation and Glass-Ceramic Conversion in a Cadmium-based Zeolitic Imidazolate Framework

Wen-Long Xue, Alexander Klein, Mounir El Skafi, Jan-Benedikt Weiß, Felix Egger, Hui Ding, Suresh Vasa, Christian Liebscher, Mirijam Zobel, Rasmus Linser, Jin-Chong Tan, Sebastian Henke

374

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Energy

Accelerating Aqueous Electrolyte Design with Automated Full-Cell Battery Experimentation and Bayesian Optimization

Jackie T. Yik, Carl Hvarfner, Jens Sjölund, Erik J. Berg, Leiting Zhang

576

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Theoretical and Computational Chemistry

aweSOM: a GNN-based Site-of-Metabolism Predictor with Aleatoric and Epistemic Uncertainty Estimation

Roxane Axel Jacob, Oliver Wieder, Ya Chen, Angelica Mazzolari, Andreas Bergner, Klaus-Juergen Schleifer, Johannes Kirchmair

374

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Polymer Science

Synthesis and properties of PEDOT derivatives bearing an oligosiloxane moiety at the sidechain with a remarkably high electric conductivity by nickel-catalyzed cross-coupling polymerization

Kota Nakano, Nagi Omae, Aika Kuwayama, Kentaro Okano, Masaki Horie, Masahiro Funahashi, Atsunori Mori

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Theoretical and Computational Chemistry

Predicting aqueous and organic solubilities with machine learning: a workflow for identifying organic co-solvents

Maurycy Krzyzanowski, Sirazam Munira Aishee, Nirala Singh, Bryan R. Goldsmith

252

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Biological and Medicinal Chemistry

Regio- and Stereoselective Synthesis of Nitro-fatty Acids as NRF2 Pathway Activators Working under Ambient or Hypoxic Conditions

Daniel Chrenko, Jana Perečková, Martina Zatloukalová, Jan Vacek, Tomáš Perečko, Jiri Pospisil

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Theoretical and Computational Chemistry

Describing excited states of covalently connected crystals with cluster and embedded cluster approaches: Challenges and solutions

Michael Ingham, Marcus Bradly, Rachel Crespo-Otero

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Physical Chemistry

A DFT Study of Electronic Inductive and Resonance Effects of Substituents on Concerted Two-proton Coupled Electron Transfer between Catechol Derivatives and Superoxide

Tatsushi Nakayama

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Materials Science

Revealing the Influence of Doping on the Electrochemical Behavior of MXene: A First-Principles Investigation

Sruthi T, MANDIRA DAS, Vincent Mathew

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Theoretical and Computational Chemistry

Binding Affinity of HIV-1 Protease Inhibitors: Insights from Machine Learning Models of Crystallographic Structures

Yaffa Shalit, Inbal Tuvi-Arad

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Chemical Engineering and Industrial Chemistry

Modelling the blowdown of pressure vessels

Anders Andreasen, Carsten Stegelmann

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Biological and Medicinal Chemistry

Analyzing enzyme kinetics using a growth model

Shruti Suresh, Vijay Prakash S

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Organic Chemistry

A Rh(II) Catalyzed Atropisomer Selective Ring Expansion of 3-Aryl Indoles to 4-Aryl Quinolines

Ryan Zanolini, Mariami Basilaia, Nilay Kanova Dogan, Gavin Rustin, Thomas Regganie, Noah Susskind, Yuezhi Mao, Jeffrey Gustafson

490

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Chemical Engineering and Industrial Chemistry

Investigating the Effect of Membrane Composition on the Selective Ammonium Transport of E. coli AmtB Membrane Proteins

Brandon Clark, Jonathan Chou, Veronica Stafford, Franklin Lurie, Laura Dassama, William Tarpeh

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Theoretical and Computational Chemistry

A Statistical Theory of Reactivity Based on Molecular Orbitals Participation and its Application to Organic Reactions

Javier Oller, Paul Geerlings, Frank De Proft, Pablo Jaque

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Materials Science

Some features of photoelectrophysical properties of new photoconductive film composites based on methacrylic azo polymers doped by Pd complexes

Hanna Ivanova, Dmytro Khomenko, Rostyslav Lampeka, Sergey Studzinsky, Oksana Nadtoka, Hanna Solodukha, Vitaliy Smokal, Nicolay Chuprina, Victor Kravchenko

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Polymer Science

Correlated exchange in recyclable polymers via multidimensional diffusion power spectra

Sophia Fricke, Velencia Witherspoon, Jeremy Demarteau, Brett Helms, Jeffrey Reimer

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Chemical Engineering and Industrial Chemistry

Solving an inverse problem with generative models

Effect of the phenyl substituent on two-proton-coupled electron transfer between hydroquinone and superoxide radical anion

Tatsushi Nakayama

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Catalysis

Construction of sulfur stereocenters by asymmetric geminate recasting

Arka Porey, Ramon Trevino, Sachchida Nand, Seth Fremin, Shree Krishna Dhakal, Babu Raj Dhungana, Arko Das, Vy Nguyen, William Thompson, Dylan Moran, Chandan Giri, Hadi Arman, Daniel Wherritt, Oleg Larionov

327

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Organic Chemistry

Single molecule peptide synthesis without any side-chain protection using a nanopore and a sub-nanometer positioning system

Capturing and labeling CO2 in a jar: Mechanochemical 17O-Enrichment and ssNMR study of Sodium and Potassium (bi)carbonate Salts

Austin Peach, Nicolas Fabregue, Celia Erre, Thomas-Xavier Métro, David Gajan, Frédéric Mentink-Vigier, Faith Scott, Julien Trébosc, Florian Voron, Nicolas Patris, Christel Gervais, Danielle Laurencin

383

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Organic Chemistry

Polyglycerol-based Lipids: A Next-Generation Alternative to PEG in Lipid Nanoparticles for Advanced Drug Delivery Systems

Yara Ensminger, Rashmi Rashmi, Michael Karimov, Gideon Nölte, Markus Hafke, Ann-Cathrin Schmitt, David Diaz-Oviedo, Johannes Köbberling, Rainer Haag

173

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Materials Chemistry

Bottom-up Synthesis of Molecular and Fluorescent Nanodiamonds from Nanographene

Jiaxu Liang, Christopher P. Ender, Nancy C. Forero-Martinez, Jingyi Liu, Xin Yang, Raul Gonzalez Brouwer, Lev Kazak, Yizhi Liu, Tobias Eklund, Mangalika Sinha, Sarah Köster, Shrikant Bhat, Fabian Rohmann, Andreas Tangemann, Kilian Lee Gallo, Rüdiger Berger, Robert Farla, Alexander Kubanek, Katrin Amann-Winkel, Manfred Wagner, Fedor Jelezko, Klaus Müllen, Robinson Cortes-Huerto, Yingke Wu, Tanja Weil

104

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Analytical Chemistry

Split inversion-recovery experiment by sample shifting

Sylwia Jopa, Dariusz Gołowicz, Krzysztof Kazimierczuk

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Analytical Chemistry

High-Quality NMR Pure Shift Spectra Empowered by Self-Attention Deep Learning

Weigang Cai, Yiyang Li, Zhong Chen, Yanqin Lin

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Organic Chemistry

A Streamlined Chemoenzymatic One-Pot Process for the Enantioselective Total Synthesis of Tenuipesone A/B

Marleen Hallamaa, Adam O'Connell, Joel Björklund, Yu-Chang Liu, Jan Deska

146

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Polymer Science

Formation Mechanism of Polycatenane by Direct Catenation

Weihao Wang, Zhenghong Chen, Shaodong Zhang

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Physical Chemistry

Membrane Permeability of Cyclic and Linear Peptides, a Halogenated Anti-Sickling Molecule, and Water Across a Red Blood Cell Bilayer Model

Nuno Galamba

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Analytical Chemistry

Chemical ion imaging with voltammetric ion transfer microscopy

Gabriel J. Mattos, Justine A. Rothen, Thomas J. Cherubini, Eric Bakker

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Biological and Medicinal Chemistry

Discovery of Novel EGFR Kinase Inhibitors Using a Wild-Type EGFR: A Computational Approach

Dhrubajyoti Maji

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Materials Science

Observation of Anisotropic Phonon-Electron Coupling in Two-Dimensional Covalent Organic Frameworks

Yilin Zhang, Zhixiang Dai, Zihan Tan, Hongli Yang, Shengyang Zhou, Zhongming Li

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Catalysis

Silicon: A Surface Dopant for Stable Alumina-Supported PtGa Propane Dehydrogenation Catalysts by Favoring Redox and Carbon Dynamics

Kazutaka Sakamoto, Milivoj Plodinec, Christoph R. Müller, Christophe Copéret

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Organic Chemistry

Multi-kg Manufacture of AZD5462 Part 1: The Fragments, Featuring C−H Borylation, Organocatalytic Desymmetrization and Curtius Rearrangement

James Douglas, Glyn Allsop, Kuangchu Dai, Adrian Goodyear, Amanda Lowther, Madhu Babu Ramalingha reddy, Andrew Stark, Yabo Wei

108

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Analytical Chemistry

In vivo monitoring of hyperpolarized [15N]betaine-d11 signal for one hour

Ruki Ashikaga, Yutaro Saito, Abdelazim Elhelaly, Hiroyuki Yatabe, Yohei Kondo, Hiroshi Nonaka, Imai Hirohiko, Fuminori Hyodo, Masayuki Matsuo, Shinsuke Sando

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Materials Science

Efficient Pure Organic Near-Infrared Room-Temperature Phosphorescence based on n/π Orbital Decoupling

Shuaiqiang Zhao, Mengke Li, Zhizhi Li, Zhiqiang Yang, Hanbing He, Yingbo Lv, Mingming Yao, Bao Li, Shi-Tong Zhang, Haichao Liu, Shi-Jian Su, Bing Yang

126

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Theoretical and Computational Chemistry

Excited states of peridinin in PCP: Polarizable embedding QM/MM study

Alyssa Kranc, Ksenia Bravaya

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Theoretical and Computational Chemistry

Elastic properties of defective 2D polymers from regression driven coarse-graining

David Bodesheim, Alexander Croy, Gianaurelio Cuniberti

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Analytical Chemistry

Theoretical Framework for Absolute Quantification in Digital Immunoassays and Advancements in Microfluidic-Free Droplet-Based Digital Immunoassay Methodologies

Liang Guo, Tianjiao Mao, Liang Lu, Yipi Xiao, Fanrong Ai, Jiani Wang, Jing Yao, Xiluan Yan, Huan Li

445

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Organic Chemistry

In Silico Design and Analysis of Cyanobacterial Pseudo-Natural Products

Angel Hernandez-Mejias, Gabriel D. Jimenez-Nieves, Eduardo J. Caro-Diaz

102

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Organic Chemistry

A General Photocatalytic Platform for the Regioand Stereoselective β-Chloroacylation of Olefins using a Heteroleptic Copper(I) Complex

Tirtha Mandal, Mangish Ghosh, Hendrik Paps, Tanumoy Mandal, Oliver Reiser

1,130

Downloads

Catalysis

The Dissociation and Reduction of Molecular Oxygen on Platinum, Palladium, Iridium, Rhodium, and Gold

Benedikt Axel Brandes

213

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Catalysis

Twenty Years After: Scaling Relations in Oxygen Electrocatalysis and Beyond

Vladislav Ivaništšev, Ritums Cepitis, Jan Rossmeisl, Nadezda Kongi

355

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Agriculture and Food Chemistry

First field Demonstration of a Novel Gas-Phase Photo-oxidation Method for Mitigation of Methane, Ammonia, and Odor from Agricultural sources

Morten Krogsbøll, Mohsen Rezaei, Nickie Fogde, Noah D. Weiss, Hugo S. Russell, Anders Feilberg, Matthew S. Johnson

276

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Analytical Chemistry

Single-Entity Protein Electrochemistry of Diffusion-Limited Enzymes

Ziwen Zhao, Nikolaos Kostopoulos, Sagar Ganguli, Paul Bergstrom, Alina Sekretareva

474

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Materials Chemistry

Continuous structure modification of metal- organic framework glasses via halide salts

Fengming Cao, Søren Strandskov Sørensen, Anders K. R. Christensen, Samraj Mollick, Xuan Ge, Daming Sun, Anders B. Nielsen, Niels Christian Nielsen, Nina Lock, Ronghui Lu, Rebekka Klemmt, Peter K. Kristensen, Lars R. Jensen, Francesco Dallari, Jacopo Baglioni, Giulio Monaco, Martin A. Karlsen, Volodymyr Baran, Morten M. Smedskjaer

615

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Physical Chemistry

Explicit solutions for some two-step kinetics problems involving reversible isomerization

Synthesis of Crystalline Pentavalent Plutonium Hydroxides

Dmytro Kravchuk, David Dixon, Richard Wilson

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Chemical Engineering and Industrial Chemistry

Expanding Horizons: Synchrotron X-ray Micro-Computed Tomography for Structural Analysis of All-Solid-State Battery at Pouch Cell Level

Chen-Jui Huang, Jin An Sam Oh, Marta Vicencio, Tianchen Hu, Hedi Yang, James N. Burrow, Yen- Fang Song, Gung- Chian Yin, Pavel Shevchenko, Kamila Magdalena Wiaderek, Bing Joe Hwang, Ying Shirley Meng

164

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Materials Science

Integrating complete bond dissociation in Class II force fields via a Morse bond and cross-term reformulation

Josh Kemppainen, Gregory Odegard

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Theoretical and Computational Chemistry

Autonomous Discovery of Polymer Electrolyte Formulations with Warm-start Batch Bayesian Optimization

Jurgis Ruza, Michael Stolberg, Sawyer Cawthern, Jeremiah Johnson, Yang Shao-Horn, Rafael Gomez-Bombarelli

104

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Materials Chemistry

Intrinsically Disordered Peptide Nanofibers from A Structured Motif within Proteins

Yuchen Qiao, Ayisha Zia, Fengbin Wang, Bing Xu, Adrianna Shy, Grace Wu, Matthew Chu, Zhiyu Liu

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Chemical Engineering and Industrial Chemistry

Supercapacitor Swing Adsorption of Carbon Dioxide in Positive and Negative scan: An Investigation via Impedance Analysis

Maurya Gyanprakash

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Physical Chemistry

Fundamental relation between triple point temperature and Rydberg constant

Sergei P. Efimov

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Physical Chemistry

Effect of excitonic coupling and disorder on nonradiative decay of molecular aggregates: a TD-DMRG study

Zhao Zhang, Yijia Wang, Xiaoyan Zheng, Jiajun Ren, Zhigang Shuai, Weihai Fang

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Biological and Medicinal Chemistry

A general and accessible approach to enrichment and characterisation of natural anti-Neu5Gc antibodies from human samples

Esme Hutton, Yumiko Uno, Craig Robson, Martin Fascione, Nathalie Signoret

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Chemical Education

Videos in Chemistry Research Articles

Rosaria Ciriminna, Cristina Della Pina, Rafael Luque, Mario Pagliaro

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Catalysis

Isopotential Electron Titration: Hydrogen Metal-Adsorbate Charge Transfer

Justin Hopkins, Benjamin Page, Shengguang Wang, Jesse Canavan, Jason Chalmers, Susannah Scott, Lars Grabow, James McKone, Paul Dauenhauer, Omar Abdelrahman

719

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Materials Chemistry

Locating the impurity phases in the lithium-ion conductor Al-doped Li7La3Zr2O12 through dynamic nuclear polarization and nuclear magnetic resonance spectroscopy

Astrid H. Berge, Sundeep Vema, Christopher A. O'Keefe, Clare P. Grey

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Materials Chemistry

Thermoelectric properties and figure of merit of Cu2ZnSnS4

Tooba Sajid, Joseph Flitcroft, Robert Freer, David Lewis, Jonathan Skelton

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Earth, Space, and Environmental Chemistry

Sequestration and Decontamination of Chemical Warfare Agent Simulants by Ionic Liquids

Rafaela A. L. Silva, Andreia A. Rosatella, Inês Cruz, Tiago Gonçalves, Pedro Neto, Carlos Alberto Mateus Afonso

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Polymer Science

Synthesis of Poly(ethylenedioxythiophene) (PEDOT) Derivatives bearing Oligosiloxane Moiety at the Side Chain with Oxidative and Electrolytic Polymerization

Nagi Omae, Aika Kuwayama, Kota Nakano, Kentaro Okano, Masaki Horie, Masahiro Funahashi, Atsunori Mori

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Catalysis

Sustainable Up-cycling of Waste polyethylene to Linear Aliphatic di-Aldehydes (LAAs)

Ganeshdev Padhi, Nageswararao Moyilla, Poorvi Purohit, Nagaraju Barsu

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Theoretical and Computational Chemistry

Extending the MMPBSA method to membrane proteins: Addressing conformational changes upon ligand binding to P2Y12R

Cizhang Zhao, Tianhong Wang, Ray Luo

162

Downloads

Materials Chemistry

Automated and real-time structure solution using 3D electron diffraction

Yi Luo, Yuwei Deng, Bin Wang, Junshu Chen, Weimin Yang, Xiaodong Zou

118

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Theoretical and Computational Chemistry

EXPANDING BALLOONS: Robust Computational Method for Determining Supramolecular Cage Cavity Morphology Based on the “Inflating Balloon” Metaphor

Yapeng Liu, Dongliang Guo, Hongyi Yao, Liang Zhou, Ximing Xu

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Catalysis

Photocatalytic Hydrophosphination Using Calcium Precatalysts

Moniruzzaman Moniruzzaman, Nai-Yuan Jheng, Rory Waterman

238

Downloads

Physical Chemistry

Unveiling the Structure of Anhydrous Sodium Valproate with 3D Electron Diffraction and a Facile Sample Preparation Workflow

Jiaoyan Xu, Vivek Srinivas, Rohit Kumar, Laura Pacoste, Yiwang Guo, Taimin Yang, Changquan Sun, Martin Hogbom, Xiaodong Zou, Hongyi Xu

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Catalysis

Non-Noyori-type Ruthenium-POP Pincer Catalysts in Ethanol Upgrading

Alexander Tobias Nikol, Rosa Padilla, Martin Nielsen

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Catalysis

Indole Photocatalysts and Secondary Amine Ligands Enable Nickel-Photoredox C(sp2)–Heteroatom Couplings

Harsh Chavda, Kevin Liang, Tanner Megna, Olivia Taylor, Grace Kim, Angie López, Ana Bahamonde

448

Downloads

Energy

Concentration-Dependent Thermodynamics and Kinetics in Lithium-Metal Battery Electrolytes: Implications for Coulombic Efficiency

Christian O. Plaza-Rivera, Daniel Wang, Jason K. Phong, Haldrian Iriawan, Maximiliano Ramirez, Bryce A. Tappan, Louis Ah, Yang Shao-Horn

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Organometallic Chemistry

Cross-Metathesis of an Iron Carbene with Diazenes

Zachary Lincoln, Vlad Iluc

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Organic Chemistry

Dual Nickel-Photoredox Catalyzed Amidine-Arylation Method Mediated By In Situ Generated Triazine Cocatalyst

Matteo Gasparetto, Attila Sveiczer, Andrea Fermi, Mounir Raji, Richard J. Fair, Paola Ceroni, Gellért Sipos

471

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Materials Science

Flowing into the Future: The Promise and Challenges of Continuous Inorganic Nanoparticle Synthesis and Application

Matt Jellicoe, Lina Yang, Shan He, Benjamin Lobel, David Young, Andrew Harvie, Richard Bourne, Aaron Elbourne, Thomas Chamberlain

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Chemical Engineering and Industrial Chemistry

PREDICTING CAVITATION CONTROL EFFICIENCY WITH PASSIVE CONTROLLERS USING ARC PIMPLE SIZES ON MODIFIED CAMBERED HYDROFOILS

prabhakar kumar, S Rajesh Reddy

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Chemical Engineering and Industrial Chemistry

COMPARATIVE NUMERICAL ANALYSIS OF PASSIVE CONTROL TECHNIQUES FOR CAVITATION MITIGATION ON CAMBERED MODIFIED TRAILING EDGE HYDROFOIL

Prabhakar Kumar, S Rajesh Reddy

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Biological and Medicinal Chemistry

From GPCRs to Kinases: Automating the Path to Universal Pandemic Vaccine Development using Artificial Intelligence

Sumbul Asif, Debaprasad Mukherjee

108

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Organic Chemistry

Deoxygenative Functionalization of Alcohols and Carbonyl Compounds via Electrochemical Reduction

Andrew Ressler, Jesus Martinez-Alvarado, Ruchira Hariharan, Weiyang Guan, Song Lin

409

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Materials Science

Effect of electric field on the hysteresis and switching behavior of the MoS2/Au(111) heterojunction

Roozbeh Anvari, Deji Akinwande, Wennie Wang

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Biological and Medicinal Chemistry

Growing and Linking Optimizers: Synthesis-driven Molecule Design

Clarisse Descamps, Vincent Bouttier, Juan Sanz García, Maoussi Lhuillier-Akakpo, Quentin Perron, Hamza Tajmouati

546

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Chemical Engineering and Industrial Chemistry

Development, characterization and in vitro digestion of polysaccharide reinforced composite stimuli-responsive hydrogel encapsulating bioactive polyphenols from fruit peel waste

SOUPTIK BHATTACHARYA, Shaoli Das, Sanjukta Banik, Sanjana Baidya, Sreelekha Banik, Anushree Pahari

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Analytical Chemistry

Accelerated investigation of complex reaction cascades via digital aerosol chemistry coupled to online mass spectrometry

Zehua Li, S. Hessam M. Mehr

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Biological and Medicinal Chemistry

Discovery of histone deacetylase 8 (HDAC8)-specific proteolysis-targeting chimeras with anti-cancer activity against hematological malignancies

Shiyang Zhai, Marie Kemkes, Cindy-Esther Kponomaizoun, Felix Feller, Jia-Wey Tu, Dominika Ewa Pieńkowska, Jan Gerhartz, Julian Schliehe-Diecks, Michael Gütschow, Radosław P. Nowak, Christian Steinebach, Sanil Bhatia, Finn Kristian Hansen

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Catalysis

Operando Monitoring of Phase Engineered Cobalt Diselenide Catalysts for Overall Water Electrolysis

Yonggui Zhao, Nanchen Dongfang, Rolf Erni, Marcella Iannuzzi, Greta R. Patzke

146

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Chemical Education

Teaching chemists to code with diversity in mind: a pedagogy of belonging for end-user conditions

Marie van Staveren

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Analytical Chemistry

Assessing Exposure to Plastic Related Chemicals in Second-Trimester Pregnancy: A Suspect Screening Approach

JUNJIE YANG, Dimitri Abrahamsson, June-Soo Park, Tracey Woodruff, Julian Edwards, Miaomiao Wang, Erin Demicco, Rachel Morello Frosch

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Materials Chemistry

N-isopropylacrylamide based nanogels crossing the blood-brain barrier: evidence of high in vitro internalization in human endothelial cells and in vivo permeation in zebrafish

Roberta Bilardo, Adele Leggieri, Francesca Tomatis, Federico Traldi, Alena Vdovchenko, Eleonora Rizzi, Miguel Lino, Caroline Mysiorek, Lino Ferreira, Caroline Brennan, Marina Resmini

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Organic Chemistry

Synthesis of Conjugated Linear and Cyclic Polyynes by Alkyne Metathesis

Julien Escudero, Jonathan Long, Dylan Bouëtard, Jennifer Morvan, Mehdi Kooghard, Angelika Neitzel, Dirk Bockfeld, Shedrack Nwachukwu, Thierry Roisnel, Rik Tykwinski, Matthias Tamm, Marc Mauduit, Yann Trolez

296

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Theoretical and Computational Chemistry

MolPrice: Assessing Synthetic Accessibility of Molecules based on Market Value

Friedrich Hastedt, Klaus Hellgardt, Sophia Yaliraki, Dongda Zhang, Antonio del Rio Chanona

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Theoretical and Computational Chemistry

Consistent Pressure–Area Isotherms via X-ray Reflectometry and Molecular Simulation

Fabián Suárez-Lestón, Markus S. Miettinen, Alexey Nesterenko

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Theoretical and Computational Chemistry

The density-based many-body expansion for polypeptides and proteins

Johannes R. Vornweg, Toni M. Maier, Christoph R. Jacob

149

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Theoretical and Computational Chemistry

A Benchmark Set of Bioactive Molecules for Diversity Analysis of Compound Libraries and Combinatorial Chemical Spaces

Alexander Neumann, Raphael Klein

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Materials Science

Can polyhydroxyurethane-derived covalent adaptable networks provide environmental benefits in composite applications?

Guillem Seychal, Pauline Bron, Olivier Talon, Nora Aranburu, Jean-Marie Raquez

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Theoretical and Computational Chemistry

``Slim'' benchmark sets for faster method development

Tim Gould, Stefan Vuckovic

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Theoretical and Computational Chemistry

Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation

Jay Johal, Graeme Day

119

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Analytical Chemistry

DNA sequencing with a nanopore and a sub-nanometer stop-and-go positioning system for incremental base identification

G Sampath

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Nanoscience

Two-Photon-Excited Vapor Microbubble in Nanoparticle-Assembly-Based Laser Writing

Masaharu Aoyama, Shogo Nara, Hiroshi Numata, Kaito Kimura, Sawa Suzuki, Hiroaki Nishiyama

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Nanoscience

Colloidal synthesis of high entropy alloy and multimetallic nanocrystals

Jinwon Oh, Shuang Han, Evan J. Gardner, Rohan Parekh, Audrey Dannar, Pin-Hung Chung, Kaifeng Zheng, Anna Mian, Karen C. Bustillo, Christian Reece, Anatoly I. Frenkel, Colin Ophus, Carlos Lizandara-Pueyo, Sandip De, Matteo Cargnello

124

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Catalysis

Understanding the role of water in Li-mediated N2 reduction using in situ IR spectroscopy

Matthew Spry, Johannes Rietbrock, Olivia Westhead, Craig Burdis, Cindy Tseng, Asuka Morinaga, James O. Douglas, Michele Conroy, Yasuyuki Kondo, Yuki Yamada, Maria-Magdalena Titirici, Ifan E. L. Stephens, Yu Katayama

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Nanoscience

Scrambled RGD hexameric peptide hydrogel supports efficient self-assembly and cell activity

Karrar Al Taief, Stephanie Nemec, Isis Middleton, Kristopher Kilian, Pall Thordarson

146

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Polymer Science

Aromatic Foldamers with Tunable Pore Sizes Synthesized via Suzuki Coupling for Mass Transport

Zhaocheng Xu, Ningxu Han, Bing Yang, Ming Wang, Zeyuan Dong

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Organometallic Chemistry

A 19F NMR Lewis Acidity Probe for Boranes

Sameera Ranasinghe, Yijie Li, Madison Andrews, Manjur Akram, Ragene Thornton, Caleb Martin

142

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Analytical Chemistry

GlycoFASP: A Universal Method to Prepare Complex Mixtures for O-Glycoproteomic Analysis

Shane Finn, Keira Mahoney, Taryn Lucas, Valentina Rangel-Angarita, Ryan Chen, Stacy Malaker

176

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Theoretical and Computational Chemistry

Potential energy surfaces of bound and metastable electron-attached states of N2O characterized by a joint experimental and theoretical study

Madhubani Mukherjee, Carson Baker, Miloš Ranković, Pamir Nag, Juraj Fedor, Anna I. Krylov

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Organic Chemistry

bis(trifluoromethyl)-carborhodamines: highly fluorogenic, far-red to near infrared dyes for live cell fluorescence microscopy, activity-based sensing, and single-molecule microscopy

Nels Gerstner, Jack McCann, Julia Martin, Katharine Henn, Kathrin Riske, Sathvik Anantakrishnan, Thomas Graham, Xavier Darzacq, Evan Miller

550

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Earth, Space, and Environmental Chemistry

Re-examining chemical conditions of past chamber studies of secondary organic aerosol formation

Matthew B. Goss, Hannah S. Kenagy, Colette L. Heald, Jesse H. Kroll

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Biological and Medicinal Chemistry

High Throughput Ligand Dissociation Kinetics Predictions using Site-Identification by Ligand Competitive Saturation

Wenbo Yu, Shashi Kumar, Mingtian Zhao, David Weber, Alex MacKerell

290

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Catalysis

Exploring the Structure and Function of Rare-earth Elements Incorporated into Zeolite Catalysts

Mingze Zheng, Shivangi Borate, James Harris, Brandon Bukowski

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Theoretical and Computational Chemistry

Identifying 14-3-3 interactome binding sites with deep learning

Laura van Weesep, Rıza Özçelik, Marloes Pennings, Emanuele Criscuolo, Christian Ottmann, Luc Brunsveld, Francesca Grisoni

117

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Catalysis

Revamped Electrode Models for Driving Electrochemical Reactions under Alkaline Conditions

Michael Tang, Michal Bajdich, Frank Abild-Pedersen

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Inorganic Chemistry

Synthesis of a Mixed Bis(imino)acenaphthene (BIAN) Ligand Using Aluminum Transfer Reagents

Kalyan Vasudevan, Nicholas Hill, Daniel Unruh, Andrew King, Alan Cowley, Michael Findlater

103

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Analytical Chemistry

Solution-Based Biophysical Methods for Guiding Design of Aptamers into Electrochemical Biosensors

Minh-Dat Nguyen, Samin Tavakoli, Philip E. Johnson, Philippe Dauphin Ducharme

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Organic Chemistry

Cobaltaelectro-Catalyzed C-H Acyloxylation of Aromatic and Vinylic Amide Derivatives at Room Temperature

Ruzal Sitdikov, Pavlo Nikolaienko, Luca Meyer, Oscar Verho

549

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Analytical Chemistry

Proton-transfer kinetics at liquid-liquid interfaces

Nick D'Antona, Joseph Kelly, Nadia Barnard, Shane Ardo, Yixian Wang, Yogesh Surendranath, Tom Markland, Paul Kempler, Shannon Boettcher

636

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Theoretical and Computational Chemistry

Design of Carbon-Carbon Ylides

Muhammad Yasir Mehboob, Emran Masoumifeshani, Zahra Badri, Cina Foroutan-Nejad

558

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Materials Science

Understanding and Interpreting Stress-Strain Curves from Molecular Dynamics Simulation of Amorphous Polymers

Josh Kemppainen, Gregory Odegard, Tristan Muzzy, Trevor Wavrunek

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Materials Chemistry

Learning Advance: Robotics-LLM Guided Hypotheses Generation for the Discovery of Chemical Knowledge

TianZhixi Yin, Ruozhu Feng, Jie Bao, Peiyuan Gao, Yangang Liang, Job Heather, Alan Aspuru-Guzik, Wei Wang

212

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Analytical Chemistry

Setting New Benchmarks in AI-driven Infrared Structure Elucidation

Marvin Alberts, Federico Zipoli, Teodoro Laino

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Catalysis

Ethanol dehydration with aerosol-made mesoporous aluminosilicates featuring dispersed active sites

Lucie Leonova, Giovanni Pampararo, Vit Vykoukal, Lucie Simonikova, François Devred, Pierre Eloy, Ales Styskalik, Damien Debecker

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Theoretical and Computational Chemistry

Fully virtual exploration of cellulose solvents

Yu Kaneko, Satoshi Okiba, Yutaka Isobe, Takashi Arai, Takuya Uto

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Inorganic Chemistry

Fluoride Enhances Alcohol Binding within a Trigonal-Prismatic Metal-Organic Capsule

Yuchong Yang, Tanya K. Ronson, Dingyu Hou, Kai H. Luo, Jonathan R. Nitschke

127

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Biological and Medicinal Chemistry

A predictive model for thiol reactivity of N-heteroaryl α-methylene–γ-lactams—a medicinally relevant covalent reac-tive group

Mariah Meehan, Grace Scofield, Corrinne Stahl, Jacob Wolfe, W. Seth Horne, Peng Liu, Kay Brummond

147

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Inorganic Chemistry

A new scaffold for hypervalent iodine with enhanced oxidative capabilities: ArIL2 using orthocarborane as the “aryl” support

Marcus Sceney, Keith White, Jason Dutton

137

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Materials Science

Conformational and Rheological Behavior of Kappa Carrageenan in Glycerol: Effects of Sodium Salts and Preparation Temperature

Mihail T. Georgiev, Silviya S. Simeonova, Boris G. Konstantinov, Krassimir D. Danov, Robert Riley, Dawn Woodall

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Organic Chemistry

Accelerating reverse intersystem crossing by bridging two multiresonant thermally activated delayed fluorescence emitters with [2.2]paracyclophane

Yan Xu, Dongyang Chen, Sen Wu, Dominic Black, Hui Wang, Robert Pal, Xiaohong Zhang, Eli Zysman-Colman

330

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Materials Chemistry

Mapping In Situ the Assembly and Dynamics in Aqueous Supramolecular Polymers

Huachuan Du, Ruomeng Qiu, Xianwen Lou, Stef Jansen, Hiroaki Sai, Yuyang Wang, Albert Markvoort, E.W Meijer, Samuel Stupp

750

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Organic Chemistry

A Quantitative Ring Complexity Index for Profiling Ring Topology and Chemical Diversity

Jianmin Wang, Kai Xu, Tengfei Ma, Xudong Zhang, Pengsen Ma, Chunyan Li, Weiran Huang, Meng Wang, Xiaojun Yao, Tao Song, Xiangxiang Zeng

285

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Catalysis

Modelling the Time-Dependent Reactivity of Catalysts by Experiments and Artificial Intelligence

Jonathan M. Mauß, Klara S. Kley, Rohini Khobragade, Nguyen-Khang Tran, Jacopo De Bellis, Ferdi Schüth, Matthias Scheffler, Lucas Foppa

188

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Biological and Medicinal Chemistry

Identification of Betulinic Acid Derivatives as Inverse Agonists of RAR-related Orphan Receptor Gamma (RORγ)

Patrik F. Schwarz, Alexander F. Perhal, Famke Guder, Jorge Enrique Hernández González, Kerrin Janssen, Ece Sağıroğlu, Ammar Tahir, Johannes Kirchmair, Natacha Rochel, Verena M. Dirsch, Ya Chen

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Materials Science

Epitaxial Domain of Pd Oxide with a Superperiodic Structure Formed on Sr3Ti2O7: A Promising Environmental Catalyst for Exhaust Gas Purification

Saburo Hosokawa, Wataru Ota, Toyokazu Tanabe, Kosei Shingai, Chikara Watanabe, Hiroyuki Asakura, Shunya Onishi, Laetitia-Eiko Xerri, Hiroshi Yoshida, Masato Machida, Kentaro Teramura, Tohru Sato, Tsunehiro Tanaka

122

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Theoretical and Computational Chemistry

Generative deep learning for de novo drug design – a chemical space odyssey

Rıza Özçelik, Helena Brinkmann, Emanuele Criscuolo, Francesca Grisoni

446

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Catalysis

Predicting Catalytic Activity for CH4 Combustion on Pd-exchanged Zeolite Catalysts Using Automated Reaction Route Mapping

Shiho Sakuma, Shunsaku Yasumura, Kenichiro Saita, Tetsuya Taketsugu, Masaru Ogura

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Biological and Medicinal Chemistry

The Microbiologist’s Guide to Metaproteomics

Tim Van Den Bossche, Jean Armengaud, Dirk Benndorf, Jose Alfredo Blakeley-Ruiz, Madita Brauer, Kai Cheng, Marybeth Creskey, Daniel Figeys, Lucia Grenga, Timothy J Griffin, Céline Henry, Robert L Hettich, Tanja Holstein, Pratik D Jagtap, Nico Jehmlich, Jonghyun Kim, Manuel Kleiner, Benoit J Kunath, Xuxa Malliet, Lennart Martens, Subina Mehta, Bart Mesuere, Zhibin Ning, Alessandro Tanca, Sergio Uzzau, Pieter Verschaffelt, Jing Wang, Paul Wilmes, Xin Zhang, Leyuan Li

696

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Biological and Medicinal Chemistry

Accessing Ultralarge Chemical Spaces via a Sociable Fragment Library: Design and Crystallographic Screening

Philipp Janssen, Fabrice Becker, Laila Benz, Friederike T. Füsser, Nataliya Tolmachova, Tetiana Matviiuk, Ivan Kondratov, Manfred Weiss, Daniel Kümmel, Oliver Koch

334

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Analytical Chemistry

Bayesian Optimization of Biodegradable Polymers via Machine Learning Driven Features from Low-Field NMR Data

Ryo Fujita, Yoshifumi Amamoto, Jun Kikuchi

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Theoretical and Computational Chemistry

From short-sighted to far-sighted: A comparative study of recursive machine learning approaches for open quantum systems

Arif Ullah

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Theoretical and Computational Chemistry

Tunable Spectral Properties and Excitonic Couplings of Bacteriochlorophyll-like Dimer Aggregates

Razan Daoud, Emanuela Cetrullo, Luca De Vico

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Biological and Medicinal Chemistry

Efficient Decoy Selection to Improve Virtual Screening Using Machine Learning Models

Felipe Victoria-Munoz, Janosch Menke, Norberto Sanchez-Cruz, Oliver Koch

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Organic Chemistry

One-pot Stereoselective Synthesis of trans-2,3-Diaminoindolines through Differentiated 2,3-Diamination of Electrophilic Indolines

Yuito Kobori, Keisuke Tokushige, Takumi Abe

133

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Biological and Medicinal Chemistry

Artificial Intelligence and Automation in Universal Pandemic Vaccine Design: A Strategic Imperative for Global Health Security

Malika Ahuja, Debaprasad Mukherjee

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Organic Chemistry

Antimicrobial activity of N-methyl 4-piperidone derived monoketone curcuminoids

Richard Lima, Yan Robles, Isabelle Oliva, Anna Santos, Júlia Teixeira, Maria Chellegatti, Niege Furtado, Carlos Martins, Viviani Takahashi, Antônio Crotti

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Chemical Engineering and Industrial Chemistry

Integrating data engineering and process systems engineering for end-of-life chemical flow analysis

Jose Hernandez-Betancur, John D. Chea, David Perez, Gerardo J. Ruiz-Mercado

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Materials Chemistry

Recent advances in stimuli-responsive framework materials: understanding their response and searching for materials with targeted behavior

François-Xavier Coudert

593

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Catalysis

Cascade dual-sites enable low-concentration NO-to-NH3 electrosynthesis in neutral media

Tongwei Wu, Xiaoxi Guo, Hengfeng Li, Yanning Zhang, Chao Ma, Hongmei Li, Liyuan Chai, Haitao Zhao, Min Liu

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Biological and Medicinal Chemistry

Proton first: rationalizing a proton transfer in a protein-fragment complex

Helge Vatheuer, Lisa Johannknecht, Rebecca Maria Ziora, Gerald Keller, Jonas Paulus, Lukas Stelzl, Paul Czodrowski

186

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Catalysis

Covalent Bonding of Molecular Catalysts to Metal Oxide Supports via Transesterification Leads to High Loading and Tunable Hybrid Nickel Catalysts

Joseph J. Kuchta III, Sarah M. Moody, Alexia M. Bradbury, D. M. S. C. Dissanayake, Santosh K. Balijepalli, John R. Regalbuto, Aaron K. Vannucci

204

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Theoretical and Computational Chemistry

Mechanistic elucidation of enzymatic C-glycosylation: Facilitation by proton transfer to UDP-glucose

Daisuke Terada, Taichi Inagaki, Miho Hatanaka

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Organic Chemistry

Photochemical Carbosulfonylative Cross-Coupling of Alkenes

Vanessa Becker, M Bhargava Reddy, Eoghan McGarrigle

305

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Biological and Medicinal Chemistry

µMap-FFPE: A High-Resolution Protein Proximity Labeling Platform for Formalin-Fixed Paraffin-Embedded Tissue Samples

Noah B. Bissonnette, Marie E. Zamanis, Steven D. Knutson, Zane Boyer, Angelo Harris, Daniel Martin, Jacob B. Geri, Suzana Couto, Tahamtan Ahmadi, Anantharaman Muthuswamy, Mark Fereshteh, David W. C. MacMillan

280

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Materials Chemistry

Electrochemically induced carbon dioxide capture from air with an aqueous fluoflavine sorbent

Zhuwen Wei, Sheng Xu, Jinxin Liu, Kaiping Zhu, Mengke Tang, Aini Li, Xingqi Wang, Kean Ping Tan, Yang Li, Zheng Meng, Yan Jing

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Theoretical and Computational Chemistry

Characterizing Potential BACE1 Inhibitors from ChEMBL Database using Knowledge- and Physics-Based Approaches

Tung Dao Quang, Dung Do Thi Mai, Quynh Mai Thai, Phuong-Thao Tran, Son Tung Ngo, Trung Hai Nguyen

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Energy

Integrating Flow Field Geometries within Porous Electrode Architectures for Enhanced Flow Battery Performance

Baichen Liu, Rémy Richard Jacquemond, Vanesa Muñoz-Perales, Simona Buzzi, Johan Hjelm, Antoni Forner-Cuenca

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Theoretical and Computational Chemistry

Trainable Data Embeddings Enable Multi-Fidelity Learning

Rick Oerder, Gerrit Schmieden, Jan Hamaekers

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Theoretical and Computational Chemistry

Mapping the Structure-Function Landscape of Semiconducting Polymers

Hesam Makki, Colm Burke, Christian B. Nielsen, Alessandro Troisi

138

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Catalysis

A Machine Learning-Driven, Probability-Based Approach to Enzyme Catalysis

Sudip Das, Umberto Raucci, Enrico Trizio, Peilin Kang, Rui Neves, Maria Ramos, Michele Parrinello

285

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Inorganic Chemistry

Four new bright members of the ZinPyr zinc fluorescence sensor family for live cell imaging

Marisa Franziska Jakobs, Max Carlsson, Simon Wittmann, Jörg Fahrer, Sabine Becker

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Materials Science

Volumetric Additive Manufacturing of Composites via Hydrogel Infusion

Yiming Ji, Enze Su, Daryl Yee

114

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Organic Chemistry

Highly Enantioselective Reductions of 2H-Azirines

Yinuo Zheng, Elvis Wang Hei Ng, Yongjie Shi, Antonio Rizzo, Pauline Chiu

253

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Materials Chemistry

Sculpting the Pores of a Metal–Organic Framework using Encapsulated Polyoxometalates for Enhanced Xe/Kr Separation

Qianhui Wang, Jingyi Sui, Kenji Mochida, Zhiwei Wang, Filip Formalik, Randall Q. Snurr, Joseph T. Hupp

143

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Chemical Engineering and Industrial Chemistry

Probing the Mechanism of Selective Phosphate Adsorption from Wastewater using Aqueous and Synchrotron X-ray Characterization

Neha Sharma, Edward Apraku, Hannah Holmes, Meili Gong, Diego Bustamante, Johanna Weker, Sharon Bone, William Tarpeh

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Inorganic Chemistry

X-ray Spectroscopy of CeBr6(2-) and Comparisons to the Corresponding Chloride and Fluoride Complexes

Patrick Smith, Dumitru-Claudiu Sergentu, Jacob Branson, Appie Peterson, Dominic Russo, Corwin Booth, Jochen Autschbach, Stefan Minasian

858

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Organic Chemistry

Design of a Gas Rapid Injection NMR System for Structure Elucidations and Kinetic Analyses

Lupita Aguirre, Jeanette Piña, Raquel Gonzalez, Andy Thomas

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Organic Chemistry

Design of a LED Rapid Injection NMR System for Structure Elucidation and Kinetic Analyses

Danniel Arriaga, Ravinder Kaur, Andy Thomas

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Biological and Medicinal Chemistry

Computational Insights into the Binding Mechanism of L6I with Keap1 Kelch Domain (5FNU): A Molecular Docking Approach

Swaroop Kumar . P

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Materials Chemistry

A data-driven methodology on deterministic linear models and probabilistic machine learning for material development

Hannu Rummukainen, Tuomo Hjelt, Mikko Mäkelä

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Organometallic Chemistry

Conditions that Promote Alkane Binding: Crystallization of a Cationic Manganese(I) Pentane σ-Complex from Solution

Malte Sellin, James Watson, Graham Ball, Leslie Field, Julia Fischer, Ingo Krossing

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Materials Chemistry

High-Density Self-Assembled Monolayers of NHCs on Au(111) – Observation of Normal and Mesoionic Bonding Modes

Michael Furlan, Patrick Melix, Mark D. Aloisio, Robert Jahn, Alastair McLean, Ralf Tonner-Zech, Cathleen M. Crudden

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Analytical Chemistry

High-performance quantitative exposomics covering up to >230 toxicants and key biomarkers

Yunyun Gu, Max Lennart Feuerstein, Caroline Helen Johnson, Benedikt Warth

149

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Polymer Science

Concentration Driven Ring Expansion Metathesis Polymerization via Tunable Ring Transfer Processes

Meredith Pomfret, Nicholas Serck, Lucy Miller, Matthew Golder

388

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Physical Chemistry

Disintegration of water nanodroplet in oil: Impact of amphiphile self-assembly, surface heterogeneity, and protrusions

Innovative Development and Characterization of Al2O3, CuO, and Cr2O3 Nanoparticles for Advanced Protective Paint Coating

GANESH SANJAY KHAIRNAR

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Organic Chemistry

Electrochemical Deoxygenative Silylation of Alcohols

Piret Villo, Malin Lill, Ziwei Fan, Kevin Breitwieser, Jai White, Sergio Pérez Morente, Mårten Ahlquist, Helena Lundberg

431

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Chemical Engineering and Industrial Chemistry

Closed-Form Solutions for Control of Calcium Carbonate Precipitation

Behzad Heydaryan Manesh, Naim Bajcinca, Mohammad Al Khatib, Maryam Babazadeh, Kai Sundmacher

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Catalysis

Strain-Release-/Aromaticity-Driven Radical Generation and SO2-Capture Enables Acrylamides Bisfunctionalization via Photoredox Catalysis: Synthesis of S(VI) Functionalized Oxindoles

Abhaykumar Vishwakarma, Tonish Kumar Sahu, Shanti Gopal Patra, Chhanda Paul, Tabrez Khan

249

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Materials Chemistry

Investigating the beneficial effects of a WO3 seed layer on the mechanical and photoelectrochemical stability of WO3 | BiVO4 | NiFeOOH photoanodes under operational conditions

George Creasey, Andreas Kafizas, Anna Hankin

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Biological and Medicinal Chemistry

In-situ Dynamic Imaging of Magnetosome Biomineralization in A Living Bacterium

Jiandong Feng, Qin Juan, Yibo Yang, Zengrong Zhou, Pinlong Zhao, Shiyang Lyu, Wenjing Duan, Hongzhen Bai, Jinhua Li

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Biological and Medicinal Chemistry

Structure-based identification of the first non-covalent thioredoxin reductase inhibitor with proven ADMET suitability

Lamanna Giuseppe, Augello Giuseppa, Luisa Ronga, Tesauro Diego, Silvestri Ilaria, Azzolina Antonina, Melchiorre Cervello, Giuseppe Felice Mangiatordi, Saviano Michele

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Energy

Molecular Engineering-Regulated Donor-Acceptor 1D Covalent Organic Framework with Bipolar Redox-Active Centers for High-Performance Organic Li-ion Battery Cathodes

Changyu Weng, Hongmei Yuan, Lungang Chen, Xinghua Zhang, Qi Zhang, Longlong Ma, Jianguo Liu

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Theoretical and Computational Chemistry

Implementation of quantum-classical mapping approaches for nonadiabatic molecular dynamics in the PySurf package

David Picconi, Maximilian F. S. J. Menger, Elisa Palacino-González, Edison X. Salazar, Shirin Faraji

110

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Organic Chemistry

Photo-DAC: Ambient temperature direct air capture light-driven by a photobase

Jeffrey Einkauf, Diāna Stamberga, Nabarupa Bhattacharjee, Ying-Zhong Ma, Bryantsev Vyacheslav, Radu Custelcean

144

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Theoretical and Computational Chemistry

Eﬃcient Multistate Free-Energy Calculations with QM/MM Accuracy using Replica-Exchange Enveloping Distribution Sampling

Domen Pregeljc, Ramon Hügli, Sereina Riniker

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Catalysis

Metal-Organic Framework-Organocatalyst Combination as Powerful Biomimetic Multi-Catalytic Systems for Aerobic Oxidations

Juan Camilo Arango-Daza, Mathieu Onillon, Leonie Nork, Kunpot Mopoung, Yuttapoom Puttisong, Miguel A. Rivero-Crespo

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Chemical Engineering and Industrial Chemistry

Control strategies for the selective precipitation of CaCO3 from multi-ion solutions

Chinmay Hegde, Andreas Voigt, Kai Sundmacher

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Theoretical and Computational Chemistry

Achieving excellent optical molecules by screening superalkali-doped cyclo[2n]carbon, M3O@C2n (M = Li, Na, and K, n = 5-10)

Wenwen Zhao, Jiaojiao Wang, Xiufen Yan, Zeyu Liu, Tian Lu

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Materials Science

Particle Size-Dependent Controlled Release of Doxorubicin Hydrochloride Using Chitin Nanofibers: A Promising Anti-Cancer Drug Delivery System

SULOB ROY CHOWDHURY

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Polymer Science

Cycloreversion-Enhanced Toughness and Degradability in Mechanophore-Embedded End-Linked Polymer Networks

Zhuang Li, Shan Tang

135

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Chemical Engineering and Industrial Chemistry

A scalable and cost-effective zinc-based MOF for efficient Cu(II) and Pb(II) removal from aqueous solutions

Jinfeng Zhang, Yuxin Liu, Shuo Lin, Guilherme Melo, George Shimizu, Uttandaraman Sundararaj

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Earth, Space, and Environmental Chemistry

Mitigation of Indoor Ozone and Secondary Products from 222 nm Germicidal UV Using Commercial Air Cleaners

Nadia Tahsini, Selena Zhang, Matthew Goss, Seamus Frey, Yaowei Li, Jessica Smith, Norton Allen, M Pang, Richard Williamson, Frank Keutsch, Jesse Kroll

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Organometallic Chemistry

Carbon-Carbon Bond Formation Mediated by an Iron(0)-Olefin Pincer Complex

Zachary Lincoln, Melissa Hoffbauer, Vlad Iluc

174

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Physical Chemistry

Infrared Photodissociation Spectroscopy of Fluoride Anion Hexafluoroisopropanol Complexes: Solvation-suppressed Proton Transfer

Milena Barp, Florian Kreuter, Jiaye Jin, Ralf Tonner-Zech, Knut R. Asmis

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Organic Chemistry

Nanophase Structuring in Simple Ternary Solvents Mediates Reaction Kinetics

Yifei Wang, Binish Ashfaq, Lauren Zarzar

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Nanoscience

Peptide-Directed Hierarchical Plasmonic Biomaterials via Diffusion-Limited Aggregation: The Impact of Surface Chemistry

Lubna Amer, Mengchen Liu, Maurice Retout, Zhicheng Jin, Sumathi Kakanar, Moumita Halder, Ping Liu, Jesse Jokerst

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Theoretical and Computational Chemistry

Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics

Seán R. Kavanagh, Rasmus S. Nielsen, John L. Hansen, Rasmus S. Davidsen, Ole Hansen, Alp E. Samli, Peter C. Vesborg, David O. Scanlon, Aron Walsh

715

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Physical Chemistry

Complex Multistate Photophysics of a Rhodanine Photoswitch

Anam Fatima, Pratip Chakraborty, Xinyue Xu, Garth A. Jones, Isabelle Chambrier, Giorgia Logan, Andrew C. Cammidge, Trevor Smith, Christopher R. Hall, Stephen R. Meech

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Catalysis

Accelerating transition state search and ligand screening for organometallic catalysis with reactive machine learning potential

Kun Tang, Yujing Zhao, Lei Zhang, Jian Du, Qingwei Meng, Qilei Liu

169

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Theoretical and Computational Chemistry

How Important Are GNN Architectures For QSAR Modelling?

Natasha Sanjrani, Damien Coupry

161

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Analytical Chemistry

Quantum enabled in-situ imaging of chemical reactions

Jiandong Feng, Yibo Yang, Zengrong Zhou, Yang Xu, Sijin Li, Feihao Zhang, Chunxiao Zhao, Wenjing Duan, Shiyang Lyu, Ziqing Zhang, Wenxin Zhu

204

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Biological and Medicinal Chemistry

Cryo-EM exposes diverse polymorphism in IAPP mutants to guide rational design of novel therapeutics

Saik Ann Ooi, Dylan Valli, Mikołaj Ignacy Kuska, Helena Marí, Himanshu Chaudhary, Weixiao Yuan Wahlgren, Sebastian Westenhoff, Alesia A Tietze, Anna Novials, Joan-Marc Servitja, Michał Maj

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Organic Chemistry

Cooperative Trifluoromethyl Group and Catalyst-Enabled Regioselective 3,4-fuctionalization of Unsymmetric β-CF3-1,3-enynes via C-H Bond Activation

Yongshun Wen, Mei Xiao, Jin Zhu, Li-Juan Tang, Wenjun Luo, Zhengwang Chen, Daohong Yu

257

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Physical Chemistry

Nanoscale Quantification of Elasticity Changes and Augmented Rigidity of Block Copolymer Micelles Below the Critical Micelle Concentration Induced by Reversible Core-Crosslinking

Xinyue Wang, Andreas Stihl, Christiane Höppener, Jürgen Vitz, Felix Helmut Schacher, Volker Deckert

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Analytical Chemistry

Expanding the PP-INSP₄ Toolbox: Synthesis, Stereochemical Assignment, and Application in Plant Phosphate Signaling

Kevin Ritter, Anne-Sophie Braun, Guizhen Liu, Mengsi Lu, Verena Gaugler, Gabriel Schaaf, Henning Jessen

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Analytical Chemistry

Temperature and Time-Controlled Etching of Carbon Fiber Nanotip Electrodes: Creating Nanocavity- and Nanodot-Modified Surfaces for Enhanced Neurotransmitter Detection

Pankaj Gupta, Ajay Pradhan, Vandna Gupta, Hanna Karlsson-Fernberg, Yuanmo Wang, Jörg Hanrieder, Henrik Zetterberg, Ann-Sofie Cans

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Theoretical and Computational Chemistry

Linking Virtual and Real Worlds: Mathematical Framework to Identify Optimal Molecule based on Virtual Ligand Strategy

Wataru Matsuoka, Ken Hirose, Ren Yamada, Taihei Oki, Satoru Iwata, Satoshi Maeda

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Biological and Medicinal Chemistry

Ligand binding into a cryptic pocket in Escherichia coli DsbA inhibits the enzymatic activity in vitro

Biswaranjan Mohanty, Wesam Alwan, Menachem Gunzburg, Olga Ilyichova, Martin Williams, Gaurav Sharma, Geqing Wang, Begona Heras, Bryn Fenwick, Peter Wright, Pramodh Vallurapalli, Bradley Doak, Ben Capuano, Martin Scanlon

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Theoretical and Computational Chemistry

BSE@GW-Based Protocol for Spin-Vibronic Quantum Dynamics Using the Linear Vibronic Coupling Model. Formulation and Application to an Fe(II) Compound

Florian Bogdain, Sebastian Mai, Leticia Gonzalez, Oliver Kuehn

112

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Biological and Medicinal Chemistry

Integrative Design of ADAMTS Partial Agonists within a Multi-Hallmark Therapeutic Framework: The Beginning of Paving the Way Toward a Functional Cure for Neurodegenerative Disorders

David Ferguson, MRSB MRSC

201

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Polymer Science

Carbonization of Butadiene Enables Recyclable Carbon Fiber Polymer Composites

Keaton Turney, Abol Mokarizadeh, Mesfin Tsige, James Eagan

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Catalysis

Influence of Rare-Earth-Elements on Prebiotic Reaction Networks Resembling the Biologically Relevant Krebs Cycle

Jonathan Gutenthaler-Tietze, Carolina G. Heßler, Lena J. Daumann

160

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Inorganic Chemistry

Mausolate Complexes of the Alkaline Earth Metals

Jack Smart, Liam Krueckl, R. Quinn Schmidt, Leah Gajecki, Lindsey Frederiksen, Paul Dyson, Allen Oliver, David Berg, J. Scott McIndoe

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Theoretical and Computational Chemistry

Protein-Based QM-CGMM

Yi Sun

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Materials Chemistry

Halogen-substituted Li3InCl6: Insights into the Evolved Structure, Composition, and Ionic Conductivity

Zhongqi Lin, Trinanjan Dey, Fuwei Wen, Arthur Mar, Lingzi Sang

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Inorganic Chemistry

Sodium-Based Donor-Acceptor Assemblies Featuring Thermally Activated Delayed Fluorescence Enabled by Highly Efficient Through-Space Charge Transfer

Ondřej Mrózek, Tabea Heil, Lukáš Hanzl, Changqing Zhu, Zhe Wang, Andreas Steffen

174

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Nanoscience

Narrow Blue Emission from Cadmium Phosphide Clusters Enhanced through Phosphinate Ligation

Soren Sandeno, Samantha Harvey, Vijay Lin, Brandi Cossairt

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Biological and Medicinal Chemistry

Smart sensor particles for intracellular tracing of reactive oxygen species by transmission electron microscopy

Stephanie Hoeppener, Maren T. Kuchenbrod-Röther, Paul M. Jordan, Phillip Dahlke, Alicia De San Luis Gonzalez, Steffi Stumpf, Oliver Werz

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Catalysis

Photocatalytic versus Stoichiometric Hydrogen Generation using Mesoporous Silicon Catalysts: The Complex Role of Sacrificial Reagents

Sarrah Putwa, Sarah Martell, Berthold Reis, Simona Schwarz, Mita Dasog

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Organic Chemistry

Carbon Diarylation of Iodonium Ylides for Construction of All-Carbon Quaternary Centers

Chenggang Mi, Deen Duan, Zhaofeng Wang

489

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Physical Chemistry

Data-driven recursive kinetic modeling for chemical reactions

Tian-Wei Hua, Gui-Xiang Huang, Chen Qian, Hou-Wei Zeng, Jun Jiang, Han-Qing Yu

243

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Biological and Medicinal Chemistry

Correction to “Calculating Apparent pKa Values of Ionizable Lipids in Lipid Nanoparticles”

Nicholas B. Hamilton, Steve Arns, Mee Shelley, Irene Bechis, John Shelley

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Inorganic Chemistry

An Ytterbium-Pyrazine Square [(C5H4Me)2YbIII(pyz•–)]4 Formed by Reversible Electron Transfer and Concomitant Self-Assembly

Himanshu Gupta, Asmita Sen, Patrick W. Smith, Brett D. Vincenzini, Niki Mavragani, Dumitru-Claudiu Sergentu, Alexandra M. Bacon, Corwin H. Booth, Muralee Murugesu, Stefan G. Minasian, Jochen Autschbach, Eric J. Schelter

293

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Organic Chemistry

Chemical Transformations of Donor-acceptor Cyclopropanes With Conjugated Diacetylenes in the Presence of GaCl3

Irina Borisova, Denis Borisov, Natalia Kolotyrkina, Bo Zhou, Long-Wu Ye, Roman Novikov, Yury Tomilov

132

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Organic Chemistry

On-target photoassembly of pyronin dyes for super-resolution microscopy

Gergely Knorr, Mariano Bossi, Stefan Hell

129

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Analytical Chemistry

Detection and Quantitation of Per- and Polyfluoroalkyl Substances in Sea Foam and the Corresponding Sea Water

Jeffrey Enders, Rebecca Weed, Emily Donovan, Drake Phelps, Grace Campbell, Katlyn May, Erin Baker

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Organic Chemistry

Electrochemical oxidative dynamic kinetic resolution of phosphines using chiral supporting electrolytes

Kaining Mao, Chenfei Liu, Yi Wang, Chaoxuan Gu, John Putziger, Nicholas Cemalovic, Cameron Muniz, Yue Qi, Song Lin

489

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Organic Chemistry

N-formylation of amino acid esters and peptides via peroxide mediated decarboxylative C-N coupling with α-keto acids

Binduja kadamannil, Anjali Devi Subramanian, Trinadh Ballanki, Irshad Hussain Mohammad, Baby Viswambharan

318

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Materials Chemistry

43Ca freeze-quenched MAS-DNP for the characterization of transient phases involved in the non-classical formation of hydroxyapatite

Tristan Georges, Romain Chèvre, Jean-Michel Guigner, Samuel Cousin, Pierre Thureau, Giulia Mollica, Thierry Azaïs

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Analytical Chemistry

First-in-class hydrazone-pyrazoline sensors for selective detection of Zn2+, Cd2+ and Hg2+ in aqueous environments

Alexander Ciupa

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Inorganic Chemistry

Can fluorine form triple bonds?

Julian M. Kleber

900

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Theoretical and Computational Chemistry

Binding modes of the KRAS(G12C) inhibitors GDC-6036 and LY3537982 revealed by all atom molecular dynamics simulations

Renne Leini, Jonas Kapp, Kari Kopra, Tatu Pantsar

656

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Organometallic Chemistry

Nickel-Mediated Radical Capture: Evidence for a Concerted Inner-Sphere Mechanism

Ethan Spielvogel, Jonathan Yuan, Norah Hoffmann, Tianning Diao

259

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Chemical Engineering and Industrial Chemistry

Automated Generation of Mechanistic Models for Chemical Process Digital Twins using Reinforcement Learning - Part II: Compartmentalization and Learning-Based Recalibration

Jan-Frederic Laub, Jiyizhe Zhang, Mathis Heyer, Alexei Lapkin

121

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Chemical Engineering and Industrial Chemistry

Automated Generation of Mechanistic Models for Chemical Process Digital Twins using Reinforcement Learning - Part I: Conceptual Framework and Equation Generation

Mathis Heyer, Jiyizhe Zhang, Naoto Sugisawa, Jan-Frederic Laub, Alexei Lapkin

141

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Chemical Engineering and Industrial Chemistry

Sustainable Fuels from CO2-rich synthesis gas via Fischer-Tropsch technology

Bart de Jong, Konstantijn Rommens, Tal Rosner, Paul van den Tempel, Léon Rohrbach, Leendert Bezemer, Hero Jan Heeres, Mark Saeys, Charlotte Vogt, Jingxiu Xie

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Materials Chemistry

Selenium-integrated multi-resonant thermally activated delayed fluorescent emitters showing improved reverse intersystem crossing rate and chirality

Jingxiang Wang, Hassan Hafeez, Dongyang Chen, Jhon Sebastian Oviedo Ortiz, Yan Xu, Aidan McKay, David Cordes, Jeanne Crassous, Ifor Samuel, Eli Zysman-Colman

364

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Analytical Chemistry

Revealing the impact of temperature on electrochemical, DNA-based sensors to correct signaling fluctuations

Miguel Aller Pellitero, Patrick Severin-Safragano, Noemí de-los-Santos-Álvarez, María Jesús Lobo-Castañón

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Organic Chemistry

Revisiting hexakis(azulen-2-yl)benzenes: A new synthetic approach using Suzuki cross-coupling

Maksymilan Borkowski, Lidia Różyło, Sławomir Szafert, Bartłomiej Pigulski

222

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Materials Chemistry

Superior Sulfur-Doped Carbon Anodes for Sodium-Ion Batteries through Incorporation of Onion-Like Carbon

Tobias Neff, Johannes Heßdörfer, Abdurrahman Bilican, Leonhard Kolb, Friedrich Reinert, Anke Krueger

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Organic Chemistry

C-H bond Cyanation: Green Electrochemical Synthesis of Phenylbenzimidoyl Cyanide Derivatives

Najoua Sbei, Nisar Ahmed, Seyfeddine Rahali

199

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Theoretical and Computational Chemistry

Investigating errors in alchemical free energy predictions using random forest models and GaMD

Skanda Sastry, Michael Kim

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Nanoscience

Colloidal Synthesis of Ultra-Large InAs Quantum Dots

Ekaterina Salikhova, Alf Mews, Jan Steffen Niehaus

254

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Catalysis

Beyond L-proline: Investigation of the properties of other natural amino acids in an organocatalytic warfarin synthesis

Anna Wurz, Naomi Benson, Arhemy Franco-Gonzalez, Hope Jankowski, Sierra Carr, Ketan Chamakura, Lizbeth Chirinos, Sydney Coll, Kayla Ivory, Trinity Lamb, Shaya LeBauer, Grace McPherson, Thanh Nguyen, Jeimy Nolasco Guevara, Lily Parsad, Phuong Pham, Emma Piner, Kaci Richardson, Abdelhadi Bendjellal, Chelsea McRae, Robert Hughes

559

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Theoretical and Computational Chemistry

MSBack: Multiscale Backmapping of Highly Coarse-grained Proteins Using Constrained Diffusion

Curt Waltmann, Yihang Wang, Chengxi Yang, Siyoung Kim, Gregory Voth

148

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Polymer Science

Dynamic Bonding Enhances Polymer Miscibility in Binary Polymer Blends

Yun-Ju Chen, Yu-Hsuan Tsao, Christopher Evans, Charles Sing

192

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Biological and Medicinal Chemistry

Design, Synthesis and Evaluation of New Inhibitors of DNA G4 Unfolding by DHX36 helicase

Israa Al-Jnadi, Bárbara Bahls, Rita Emídio, Siona Manocha, Malak Tousson, Sophie Russell, Joana Figueiredo, Carla Cruz, Sérgio camões, Joana Miranda, Eduarda Mendes, Ermelinda Maçoas, Bruno Victor, Rick Russell, Alexandra Paulo

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Inorganic Chemistry

Half-lantern Pt(II) Complexes in Deep-red Hybrid Light-Emitting Diodes

Iker Gil-Gómez de Segura, David Gómez de Segura, Marco Hasler, M. Teresa Moreno, Elena Lalinde, Mattia Nieddu, Rubén D. Costa, Julio Fernandez Cestau

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Organic Chemistry

Transformation of Linear Alkenyl N-Alkoxy Carbamates into Cyclic Bromo Carbonates

Shyam Sathyamoorthi, Steven Kelley

148

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Physical Chemistry

Large scale simulations of a detailed molecular model of seawater: ionic conductivity and diffusion coefficients of CO2

Miguel A. Gonzalez, David Carrasco-Busturia, Carlos Vega, Jose L. F. Abascal

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Catalysis

Asymmetric Reductive Amination of Structurally Diverse Ketones with an Engineered Amine Dehydrogenase

Lin Chen, Wencai Fan, Xinxin Liu, Yaxuan Fang, Jin Zhu

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Organic Chemistry

Hydrogen activation by a σσ*-carbene through quantum tunneling

Virinder Bhagat, Jan Meisner, J. Philipp Wagner

195

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Materials Science

Temporal and Spatial Control Over Fiber Alignment Within Hyaluronic Acid Hydrogels Using Magnetic Fields

Grace Schwarz, Julianne Holloway

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Analytical Chemistry

Characterisation and application of electrodes with hydrogenated titania nanotubes modified with M13 bacteriophage

Anna Karbarz, Wiktoria Lipińska, Martin Jönsson-Niedziółka, Katarzyna Siuzdak, Katarzyna Szot-Karpińska

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Catalysis

Control Over S(VI)-Stereogenic Center: NHC-Catalyzed Enantioselective Synthesis of N-Acyl Cyclic Sulfonimidamides

Soumen Barik, Fathima Dinsha Paravakkal, Priyanshu Gupta, Palash Roy, A T Biju

402

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Organic Chemistry

Regiospecific Skeletal Editing of Azetines towards Halogenated Pyrroles

Rahma Ghazali, Elias Schick, Sébastien Lèpre, Jakob Kranich, Dorian Didier

653

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Theoretical and Computational Chemistry

Leveraging High-Spin DFT Features for Prediction of Spin State Gaps in 3d Transition Metal Complexes

Anuj Kumar Ray, Sandeep Nagar, Girish Varma, U Deva Priyakumar, Ankan Paul

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Theoretical and Computational Chemistry

Molecular aromaticity: a quantum phenomenon

Miquel Solà, Dariusz W. Szczepanik

149

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Organic Chemistry

Homochiral Metal-Organic Framework with Interconnected Double Helical Channels Constructed by Figure-Eight Lig-ands

Daisuke Owase, Shinpei Kusaka, Ryotaro Matsuda, Fumitaka Ishiwari, Akinori Saeki, Tomoyuki Ikai, Hiroshi Shinokubo, Norihito Fukui

205

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Inorganic Chemistry

P4 Coordination and Reduction at Alkaline Earth Metal Centers

Cameron Jones, Matthew Evans, Dat Nguyen, Joseph Parr, Jeremy Mullins, Rahul Mondal, Thayalan Rajeshkumar, Laurent Maron

303

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Analytical Chemistry

Enhancing NMR chemical exchange signal of azo compound via chemical-shift scaling

Xiaoqi Shi, Qing Zeng, Huiqiang Lu, Yao Luo, Jiale Huang, Zhong Chen, Yanqin Lin

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Materials Chemistry

Nonequilibrium surfactant partitioning into microdroplets generates local phase inversion conditions and interfacial instability

Samuel Birrer, Sanjana Krishna Mani, Bryan Kaehr, Ayusman Sen, Lauren Zarzar

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Inorganic Chemistry

Materials Informatics Tools to Analyze Crystal Structures: Crystal Structure of the Novel Ternary Indide ErCo2In, the “Perovskite” of Intermetallics

Yuriy Tyvanchuk, Sangjoon Lee, Volodymyr Babizhetskyy, Volodymyr Smetana, Anja-Verena Mudring, Mariya Dzevenko, Emil I. Jaffal, Balaranjan Selvaratnam, Anton O. Oliynyk

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Chemical Engineering and Industrial Chemistry

An experimental and computational study of the role of Cytochrome 2 in the adhesion of Acidithiobacillus ferrooxidans to pyrite in fresh and saline water

Christopher Cooper, Bryan Rojas, Elizabeth González, Francisca San Martín

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Organic Chemistry

Syntheses of Natural and Non-Natural β-Amino Acids Using Racemic and Enantioselective Sulfamate-Tethered Aza- Michael Cyclization Reactions

Shyam Sathyamoorthi, Mintu Munda, Harshit Joshi

161

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Catalysis

Selective C–H Borylation of Polyaromatic Compounds Enabled by Metal-Arene π-Complexation

Anup Mandal, Clemens Maurer, Christoph Plett, Kavin Raj Kumar Chandramohan, Ruben Fleischer, Gregor Schnakenburg, Stefan Grimme, Ala Bunescu

399

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Organic Chemistry

Scalable Transannular Bromocyclization Approach to Function-alized Bis-Heterobicyclo[3.n.1]anes

Devin Wood, Nicolas Hernandez, Justin Newman, Rebecca Johnson

348

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Inorganic Chemistry

Screening of Metal-Organic Frameworks for Dihydrogen Adsorption and Separation

Sibo Chetry, Prantik Sarkar, Michael Hirscher, Harald Krautscheid

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Organic Chemistry

Photocatalytic Oxidative Dimerization of Electronically Diverse Phenols Using Borate to Prevent Overoxidation

Jingze Wu, Yoshito Koga, Gang Hong, Marisa Kozlowski

191

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Materials Science

PolyMetriX: An Ecosystem for Digital Polymer Chemistry

Sreekanth Kunchapu, Kevin Maik Jablonka

183

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Inorganic Chemistry

Microwave-Assisted Synthesis of MIL-53(Al) and its Hydrogen Adsorption Properties

Sibo Chetry, Prantik Sarkar, Daniel Fuhrmann, Michael Hirscher, Harald Krautscheid

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Materials Chemistry

Lithium metal-mediated electrochemical degradation of per- and poly- fluoroalkylsubstances (PFAS)

Bidushi Sarkar, Rameshwar Kumawat, Peiyuan Ma, Ke-Hsin Wang, Matin Mohebi, George Schatz, Chibueze Amanchukwu

159

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Materials Chemistry

Kinetics of Polymorphic Phase Transformations of o-Aminobenzoic Acid: Derivation and Application of Exact and Approximate Dispersive Kinetic Models Plus Molecular Dynamics Simulation of Pre-Nucleation Aggregates

Peter Skrdla, Benjamin Coscia, Andrea Browning, John Shelley, Shiva Sekharan, Jacob Gavartin

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Materials Chemistry

Surface Acidity of Basic Oxides: the Case Study of Solvated ZnO from DFT-Based Molecular Dynamics Simulations

Aishwarya Sudhama, Chao Zhang

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Energy

Membrane-Free Electrochemical Production of Acid and Base Solutions Capable of Processing Ultramafic Rocks

Benjamin Charnay, Yuxuan Chen, Jason Misleh, Gage Wright, Rishi Agarwal, Ethan Sauve, Wei Lun Toh, Yogesh Surendranath, Matthew Kanan

1,346

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Biological and Medicinal Chemistry

Active learning FEP using 3D-QSAR for prioritizing bioisosteres in medicinal chemistry

Venkata Krishnan Ramaswamy, Matthew Habgood, Mark Mackey

554

Downloads

Catalysis

Conversion of Syngas to Ethanol over a RhFe Alloy Catalyst

Zhou Wei, Scott Docherty, Erwin Lam, Christian Ehinger, Xiaoyu Zhou, Yuhui Hou, Paco Laveille, Christophe Copéret

626

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Catalysis

Carbon Dioxide Hydrogenation to Formate Catalyzed by Highly Active Ru-tris(pyrazolyl)methane Complexes

Sylwia Kostera, Alberto Gobbo, Massimo Guelfi, Stefano Zacchini, Gabriele Manca, Fabio Marchetti, Luca Gonsalvi

256

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Materials Science

Retrieval augmented generation for building datasets from scientific literature

Piyush Ranjan Maharana, Ashwini Verma, Kavita Joshi

358

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Biological and Medicinal Chemistry

A 3D-Bioprinted Dermal-Like Scaffold Incorporating Fibroblasts and DRG Neurons to investigate Peripheral Nerve Regeneration

Francesco Formaggio, Emanuela Saracino, Eva Clemente, Marianna Barbalinardo, Franco Corticelli, Sara Buoso, Simone Bonetti

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Organic Chemistry

Regulation of Chemical Transformation in Designer Peptide Biomolecular Condensates

Shirel Veretnik, Avigail Baruch Leshem, Ayala Lampel

242

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Theoretical and Computational Chemistry

Machine learning-guided materials and system co-design for high-pressure hydrogen compression

Matthew Witman, Brendan Davis, Vitalie Stavila, Terry Johnson

172

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Organic Chemistry

Global Kinetic-Thermodynamic Responses: Derivation of a General Non-Linear Equation and Demonstrations on Chemical Reactions

Eduardo Garcia-Padilla, Guanqi Qiu

536

Downloads

Physical Chemistry

Anomalous Two-Dimensional Organic Molecular Crystal Formation in an Evaporating Droplet with Different Vibrational Characteristics of the Surface and the Bulk

SUJAY PAUL, Arun Chattopadhyay

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Nanoscience

Single-Mode Ring Resonator-Based Optomechanical Transducers for Advanced Atomic Force Sensing

Yide Zhang, Artem S. Vorobev, Savda Sam, S. Hadi Badri, Mauro David, Bernhard Lendl, Georg Ramer, Liam O’Faolain

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Polymer Science

Soft Robotic Engines with Non-Reciprocal Motion by Physical Intelligence

Oliver Skarsetz, Piet J.M. Swinkels, Jacqueline Figueiredo da Silva, Giulia Vozzolo, Marcos Masukawa, Giorgio Fusi, Brigitta Duzs, Yanis Lassiat, Christoph Drees, Viacheslav Slesarenko, Andreas Walther

275

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Theoretical and Computational Chemistry

Incorporating the effect of spin–orbit interaction in Auger decay spectra: Theory and examples

Nayanthara Karippara Jayadev, Wojciech Skomorowski, Anna. I. Krylov

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Catalysis

Counterintuitive Photochemistry of an Isolated Acridinyl Radical: ConPET via Preassembly Despite a Long-Lived Excited State

Samuel Horsewill, Katherine Sharrock, Péter Fehér, Jack Woolley, Imre Pápai, Daniel Scott

307

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Materials Chemistry

Mechanochemical formation mechanism of alloyed AgBi-elpasolites

Huygen Jöbsis, Loreta A. Muscarella, Michał Andrzejewski, Nicola P.M. Casati, Eline M. Hutter

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Theoretical and Computational Chemistry

Capturing Variability in Material Property Predictions for Plastics Recycling via Machine Learning

Marcin Pietrasik, Anna Wilbik, Yannick Damoiseaux, Tessa Derks, Emery Karambiri, Shirley de Koster, Daniel van de Velde, Kim Ragaert, Sin Yong Teng

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Materials Chemistry

Structural and Electronic Response of Fe(II) Hofmann-Type Conjugated Coordination Polymers to Spin Crossover

Shahid Akbar, Yuliang Shi, Md Mohidul Alam Sabuj, Meng-Qiang Zhao, Farnaz A. Shakib

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Physical Chemistry

Resolving the photochemical paradox in bimetallic fulvalene-based solar-thermal storage complexes

Gaurab Ganguly, Leticia Gonzalez

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Catalysis

Analyzing the photophysics and photochemistry of [UO2(acetylacetonate)2(L)] complexes

Colin Clark, Nora Burnett, Alexander Ruhren, Eric Talbott, Erda Eyubova, Claire Besson, Julien Panetier, John Swierk

105

Downloads

Biological and Medicinal Chemistry

Molecular Docking Analysis of Haloperidol Binding to the D2 Dopamine Receptor Using Auto Dock Vine and PyMOL

Swaroop Kumar . P

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Energy

Learning chemical potentials and parameters from voltage data for multi-phase battery modeling

Yicun Huang, Torsten Wik, Donal Finegan, Yang Li, Changfu Zou

108

Downloads

Materials Chemistry

Circularly polarized luminescence modulation in europium(III) complexes based on camphor-fused bis(pyrazolyl)pyridine ligands

Justin Cado, Alexandre Abhervé, Maxime Grasser, Nicolas Vanthuyne, Francesco Zinna, Lorenzo Di Bari, Boris Le Guennic, Narcis Avarvari

140

Downloads

Theoretical and Computational Chemistry

THEORETICAL INSIGHTS INTO CHALCOGEN BONDING ASSISTED ANION RECOGNITION

Haimyapriya Buragohain, Ramesh C. Deka, Kaushik Talukdar

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Theoretical and Computational Chemistry

Graph2Mat: Universal graph to matrix conversion for electron density prediction

Pol Febrer, Peter Jørgensen, Miguel Pruneda, Alberto Garcia, Pablo Ordejon, Arghya Bhowmik

672

Downloads

Physical Chemistry

Nanoparticle Electrodes Trigger Bubble Detachment and Enhance Gas Evolution Efficiency

Kaixin Wang, Esteban Gadea, Benjamin Money, Yamila Perez Sirkin, Damian Scherlis, Henry White, Valeria Molinero

325

Downloads

Materials Chemistry

Ether Cleavage Decreases Ion Exchange Capacity of Anion Exchange Membranes

Shakkira Erimban, Matias Factorovich, Ignacio Bombau, John Karnes, Esteban Gadea, Johanna Schwartz, Valeria Molinero

174

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Analytical Chemistry

Efficient generation of open multi-stage fragmentation mass spectral libraries

Corinna Brungs, Robin Schmid, Steffen Heuckeroth, Aninda Mazumdar, Matúš Drexler, Pavel Šácha, Pieter C. Dorrestein, Daniel Petras, Louis-Felix Nothias, Václav Veverka, Radim Nencka, Zdeněk Kameník, Tomáš Pluskal

1,884

Downloads

Physical Chemistry

Challenges and Opportunities for Machine Learning Potentials in Transition Path Sampling: Alanine Dipeptide and Azobenzene Studies

Nikita Fedik, Wei Li, Nicholas Lubbers, Benjamin Nebgen, Sergei Tretiak, Ying Wai Li

585

Downloads

Physical Chemistry

Spatiotemporal Control of Formation of Dynamic Protein Fibre Networks via Photophysical Effects of a Focused Laser Beam

Hiroshi Y. Yoshikawa, Ren Shirata, Takuya Takeshige, Fumika Kiryu, Kei Takano, Shuma Matsumoto, Natsumi Sawada, Chi-Shiun Wu, Yang-Hsin Shih, Hiromasa Niinomi, Takahisa Matsuzaki, Seiichiro Nakabayashi, Teruki Sugiyama, Ryuzo Kawamura

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Physical Chemistry

Discovery of a Dual-Target Natural Compound for Rheumatoid Arthritis: High-Throughput Screening and Molecular Dynamics of a COX-2/JAK1 Inhibitor

Dhrubajyoti Maji

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Theoretical and Computational Chemistry

Data-Driven Many-Body Simulations of Biomolecules with CCSD(T) Accuracy: I. Polyalanine in the Gas Phase

Ruihan Zhou, Ethan F. Bull-Vulpe, Yuanhui Pan, Francesco Paesani

196

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Materials Science

Materials Discovery through Interpretation

Yoshihiro Yamazaki, Kota Tsujikawa, Junji Hyodo, Susumu Fujii

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Theoretical and Computational Chemistry

Incorporating anionic ligands in chemical space exploration with new ligand additivity relationships

Copper Tungstate Photoanodes with Enhanced Solar Water Splitting Performance

Kanishk Arunraj, Michael Wilms, Owen Kendall, Mitchell Perrin, Triet Nguyen, Xiaoning Li, Peter Sherrell, Joel van Embden, Daniel Gomez, Rowena Yew, Noel Duffy, Enrico Della Gaspera

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Materials Science

Optimizing and Understanding amorphous SiN Thin Film Deposition for GaN-HEMTs using Machine Learning and Causal Discovery

Kenji Homma, Akito Maruo, Sotaro Kuribayashi, Hiroyuki Higuchi, Hideyuki Jippo, Atsushi Yamada, Toshihiro Ohki

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Organic Chemistry

Hetero-selective crosslinking of primary and secondary alkyl amines with CS2 under ambient aerobic oxidation for bioconjugation

Shuai Jiang, Xin Chu, Xiangmei Kong, Xintao Miao, Xiaoxi Xu, Weimin Xuan, Chuanzhen Zhou, Gang He, Tianfei Liu, Gong Chen

191

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Materials Chemistry

Stay Together or Split Up? Investigating Selective Adsorption of Carbon Dioxide and Acetylene in Anion-Pillared Microporous MOFs

Tahereh Azizivahed, Anupom Roy, Lucier Bryan, Chen-Xi Liang, Shoushun Chen, Mikko Karttunen, Yining Huang

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Inorganic Chemistry

Flow Battery Electroanalysis 4: Investigation of Speciation and Correlated Electron Transfer Kinetics of the Cr(III/II) Redox Couple for Functional Flow Batteries

Becca Segel, Zachary Parr, James McKone

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Organic Chemistry

Alkyl Sulfonylhydrazide-Enabled, Chemoselective Ni-catalyzed Directed C(sp2)–H Alkylation via Low-Temperature, Amine-Assisted Metalation/Deprotonation

Shuanghu Wang, David Cagan, Yilin Cao, Benjamin Vokits, Maximilian Palkowitz, Yu Kawamata, Phil Baran, Keary Engle

1,397

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Materials Science

A self-driving lab for discovering tunable and soluble organic lasers

Hyun Suk Park, Mahdi Mazaheri, Changhyeok Choi, Han Hao, Davide Avagliano, Alán Aspuru-Guzik

299

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Theoretical and Computational Chemistry

The formation of covalent linkages via the oxocarbenium intermediate in lignocellulosic biomass

Eduardo Romero-Montalvo, Samir Mushrif

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Inorganic Chemistry

Unveiling the key role of rare-earth (La vs Nd) in Ni+-based layered nickelates : impact on structures and physical properties.

Alain Demourgues, Baptiste Vignolle, Hassan Dahab, Pierre Rodiere, Alain Largeteau, Etienne Durand, François Weill, Vadim Kovrugin, Sami Vasala, Pieter Glatzel, Emmanuelle SUARD, Gaston Garbarino

124

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Materials Chemistry

Poly(ethylene glycol) diisopropenyl ether for lignin-based reversible acetal networks: towards acid-resistant and environmentally friendly thermosets

Alberto José Huertas Alonso, Minna Hakkarainen, Mika Sipponen

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Analytical Chemistry

Graphene-based in situ Electrochemical Plasmon Waveguide Resonance Sensor incorporating a Polymer Layer

Robert Jungnickel, Kannan Balasubramanian

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Organometallic Chemistry

An N-Heterocyclic Germylene with a Versatile Metal-Binding Pocket: Insights into Heterodinuclear Bonding and Reactivity

Errikos Kounalis, Rik Sieben, Leon Witteman, Martin Lutz, Marc-Etienne Moret, Daniel L. J. Broere

332

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Polymer Science

More Bang for Your Bond: Small Molecule Kinetics as Predictors of Polymer Stability

Veerupaksh Singla, Brett Savoie

239

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Nanoscience

Surfactant-free gold nanoparticles synthesized in alkaline water-ethanol mixtures: leveraging lower grade chemicals for size control of active nanocatalysts

Frederik Jæger, Albert Abildtrup Pedersen, Peter Stensgaard Wacherhausen, Aleksandra Smolska, Jonathan Quinson

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Organic Chemistry

A pH-Responsive Cu-Corrole-Based Cage that Reversibly Encapsulates Fullerene in a Shapeshifting Low-Symmetry Cavity.

Anna Baidiuk, Paul-Gabriel Julliard, György Szalóki, Maylis Orio, Alexandre Martinez, Gabriel Canard, Cedric Colomban

108

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Polymer Science

High Oxygen Barrier Packaging Materials from Protein-rich Single-Celled Organisms

Kiran Reddy Baddigam, Bor Shin Chee, Elodie Guilloud, Chaitra Venkatesh, Helena Koninckx, Kim Windey, Margaret Brennan Fournet, Mikael Hedenqvist, Anna J. Svagan

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Nanoscience

Thioether-linked single-molecule junctions with coinage metal contacts

Thomas Czyszczon-Burton, Enrique Montes, Jazmine Prana, Sully Chen, Christopher Pakhanyan, Héctor Vázquez, Michael Inkpen

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Nanoscience

Forming chemisorbed single-molecule junctions through loss of stable carbocations

Jazmine Prana, Luana Zagami, Kelly Yan, Daniel Hernangómez-Pérez, María Camarasa-Gómez, Michael Inkpen

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Materials Science

Probing the Atomic Arrangement of Honeycomb Layered Oxides via Optimum Bright-Field Scanning Transmission Electron Microscopy (OBF–STEM)

Titus Masese, Godwill Kanyolo, Yoshinobu Miyazaki, Kimiya Sukegawa, Tomohiro Saito

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Catalysis

The Influence of the Hubbard U Term in the Titanium Dioxide Model on DFT+U calculation

Yuriya Kato

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Organic Chemistry

Examining the silicon-fluorine gauche effect in 3-fluoro silacyclohexanes

Kerry Wier, Samantha Connor, Robert Berger, Gregory O'Neil

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Biological and Medicinal Chemistry

P450 enzyme LyoI performs hydro-2,2’-bifuran oxidation in the polyether ionophore lysocellin

Michelle Rasmussen, Søren Møller, Esben Svenningsen, Thomas Tørring, Thomas Poulsen

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Materials Science

Polymorphism in Cysteine Adsorption on Au Surfaces: Zwitterions versus Uncharged Molecules

Clayton B. Smith, Aishat Idris, Elvis C. M. Ting, Irina Paci

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Catalysis

Establishing The Link Between Flow Uniformity and Overpotential in Electrocatalytic Flow Cell

Leonardo Rotondi, Andrea Di Mascio, Luca D'Amario

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Polymer Science

Design of Tough 3D Printable Elastomers with Human-in-the-Loop Reinforcement Learning

Johann Rapp, Dylan Anstine, Filipp Gusev, Filipp Nikitin, Kelly Yun, Mia Borden, Vittal Bhat, Olexandr Isayev, Frank Leibfarth

280

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Materials Chemistry

Illuminating the Mechanistic Impacts of an Fe-Quaterpyridine Functionalized Crystalline Poly(triazine imide) Semiconductor for Photocatalytic CO2 Reduction

Scott McGuigan, Stephen Tereniak, Avery Smith, Subhendu Jana, Carrie Donley, Leonard Collins, Nandan Ghorai, Yixuan Xu, Emmanuel Fosu, Simon Suhr, Hannah Margavio, Hyuenwoo Yang, Gregory Parsons, Patrick Holland, Elena Jakubikova, Tianquan Lian, Paul Maggard

155

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Biological and Medicinal Chemistry

Modulation of Aβ1-40 and Aβ4-40 co-assembly by Zinc: getting closer to the biological reality

Lucie de Cremoux, Enrico Falcone, David Schmitt, Ewelina Stefaniak, Marta D. Wiśniewska, Nicolas Vitale, Wojciech Bal, Christelle Hureau

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Polymer Science

Covalent Adaptable Networks with Associative Siloxane Exchange Enabled by Amide-Based Internal Catalysis: Designing for Reprocessability and Extrudability by Increasing the Cross-link Density

Nathan S. Purwanto, Tong Wang, Xiaoyang Liu, Linda J. Broadbelt, Tapas Debsharma, John Torkelson

159

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Materials Chemistry

Elucidating the Geometric and Electronic Structure of a Fully Sulfided Analog of an Anderson Polyoxomolybdate Cluster

S. M. Gulam Rabbani, Zhihengyu Chen, Jingyi Sui, Joseph Hupp, Karena Chapman, Rachel Getman

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Theoretical and Computational Chemistry

Assessing Spin-flip Time-Dependent Density-Functional Based Tight-Binding For Describing Photoisomerisation Reactions

Miquel Huix-Rotllant, Woojin Park, Mohsen Mazaherifar, Cheol Ho Choi

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Nanoscience

Topology-Enforced Synthesis of Atomically-Precise Silver Nanoclusters in 3D DNA Lattices

Lara Perren, Karol Woloszyn, Jordan Janowski, Laibah Faiaz, Vidya R. Singh, Mara Jaffe, Chengde Mao, James W. Canary, Yoel P. Ohayon, Ruojie Sha, Simon Vecchioni

175

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Theoretical and Computational Chemistry

How to generalize machine learning models to both canonical and non-canonical peptides

Raúl Fernández-Díaz, Rodrigo Ochoa, Thanh Lam Hoang, Vanessa Lopez, Denis Shields

196

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Theoretical and Computational Chemistry

Complex structure-free compound-protein interaction prediction for mitigating activity cliff-induced discrepancies and integrated bioactivity learning

Yaowen Gu, Song Xia, Qi Ouyang, Yingkai Zhang

104

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Organic Chemistry

Arrhenius Photobases and Their Application to CO2 Capture

Michael Purdy, Ariel Y. Wang, Matthew C. Drummer, Daniel G. Nocera, Richard Y. Liu

258

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Inorganic Chemistry

Two-dimensional hetero-structures: on the reaction between MoS2 and graphene

Ciaran McGlynn, Aleksandra Krajewska, Xin Chen, Aidan McDonald

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Theoretical and Computational Chemistry

Electronic excitation transfer dynamics in a 3-site system using an incoherent Born-Markov rate model

Amit Kumar Upadhyay, Karthik Sasihithlu

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Nanoscience

Two-way mechanism of designer biomolecular condensate catalysts

Tlalit Massarano, Yuqin Yang, Avigail Baruch Leshem, Ori Eran, Xiaoyu Wang, Hao Dong, Ayala Lampel

168

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Materials Science

Modulating Electrostatic Interactions to Control the Analyte Transport in Nanochannels

H. Samet Varol, Matteo Cingolani, Francesco Casnati, Damiano Genovese

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Physical Chemistry

Colloidal Monolayers with Short-Range Attractions and Dipolar Repulsions

Chieh-Chih George Yeh, Harold W. Hatch, Adithya N. Sreenivasan, Bhuvnesh Bharti, Vincent K. Shen, Zachary M. Sherman, Thomas M. Truskett

131

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Theoretical and Computational Chemistry

Computational Simulations to Predict the Inhibitor Against Organic Anion Transporters 1 To Modulate Drug Concentration in Blood

Sunehri Nog, Gaurav Sharma

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Organic Chemistry

Germanium-based long-conjugation xanthene fluorophores for bioimaging in optimal NIR-II sub-window

Jin Li, Qiming Xia, Jiayi Li, Xiaoming Yu, Zhe Feng, Yuhuang Zhang, Tianxiang Wu, Zhongmin Xu, Hui Lin, Jun Qian

230

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Theoretical and Computational Chemistry

Comparison of Magnesium and Manganese Ions on the Structural and Catalytic Properties of Human DNA Polymerase Gamma

Arkanil Roy, G. Andrés Cisneros

104

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Physical Chemistry

Correlating Solvation Shell Dynamics and Ion Transport in Highly Ordered Nanoporous Polymers

Ranadeb Ball, Christopher Johnson, Lizhu Zhang, Rebecca Hopkins, Junkyu Hwang, Karen Winey, Amish Patel, Chinedum Osuji, Jessica Anna

303

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Physical Chemistry

Deciphering Atomic Polarizability: The Absolute Radii and Orbital Contributions Visited

Richa Khatiwada, Pengfei Li

219

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Materials Science

Self-limiting deposition of copper from copper beta-diketonates and plasma electrons

Premrudee Promdet, Pentti Niiranen, Simon Lagerkvist, Daniel Lundin, Henrik Pedersen

106

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Polymer Science

Polyelectrolyte brush bilayer at thermal equilibrium: A density functional theory approach

Mike Edwards

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Theoretical and Computational Chemistry

Machine learning transition state geometries and applications in reaction property prediction

Isaac W. Beaglehole, Miles J. Pemberton, Elliot H. E. Farrar, Matthew N. Grayson

599

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Materials Chemistry

High and Ultra-High Temperature Reaction Kinetics by Single Nanoparticle Mass Spectrometry

Abigail Friese, Audrey Burrows, Scott Anderson

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Theoretical and Computational Chemistry

SubTuner: a Physics-Guided Computational Tool for Modifying Enzymatic Substrate Preference and Its Application to Anion Methyltransferases

Qianzhen Shao, Asher C. Hollenbeak, Yaoyukun Jiang, Xinchun Ran, Brian O. Bachmann, Zhongyue J. Yang

738

Downloads

Theoretical and Computational Chemistry

Theoretical simulation of the molecular structure of a free cyclopentadiene monomer: anticipating the GED experiment

Valeriya Mukhina, Alexey Eroshin, Ilya Navarkin, Sergey Shlykov

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Chemical Engineering and Industrial Chemistry

Stress Distribution and Scaling Laws for Optimized Fluid Flow in Tree-Like Networks with Triangular Cross-Sections

Ashish Garg

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Biological and Medicinal Chemistry

Glycosaminoglycans as Polyelectrolytes: Charge, Interaction, and Applications

Gergo Peter Szekeres, Eunjin Moon, Johanna K. Elter, Bryce Roper, Jayachandran Kizhakkedathu, Matthias Ballauff, Rainer Haag, Kevin Pagel

180

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Organic Chemistry

A Radical Strategy to the Synthesis of Bicyclo[1.1.1]pentyl C−Glycosides

Giulio Goti, Alessia Marrese, Simone Baldon, Patricia Gómez Roibás, Giorgio Pelosi, Andrea Sartorel, Luca Dell'Amico

460

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Theoretical and Computational Chemistry

Quantification of Reaction Barriers under Diffusion Controlled Conditions

Martin M. Maehr, Radu A Talmazan, Maren Podewitz

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Materials Science

Hierarchical incremental learning deciphers multi-component materials

Hanyin Zhang, Nan Lin, Austin Evans, Tonghui Wang, Saied Pratik, Jean-Luc Bredas, Haoyuan Li

142

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Theoretical and Computational Chemistry

Active learning meets metadynamics: Automated workflow for reactive machine learning potentials

Valdas Vitartas, Hanwen Zhang, Veronika Juraskova, Tristan Johnston-Wood, Fernanda Duarte

1,135

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Materials Chemistry

Covalent Organic Frameworks for Water Sorption: The Importance of Framework Physical Stability

Wei Zhao, He Li, Bui Duc Thuan, Weidong Chen, Qiang Zhu, Mounib Bahri, Boyu Li, Kexin Yu, Chengjun Kang, Ting Chen, Zekun Wang, Nigel D. Browning, Kian Jon Chua, Dan Zhao

139

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Materials Science

Synthesis and Optical Properties of Single Crystalline Phosphors Gd3In2Ga3O12:RE3+ (RE = Nd3+ and Ho3+) Grown via the Optical Float Zone Method

Hasan YILMAZ, Gülsüm Kinik, Masahiko Isobe, Pascal Puphal, Markus Suta, Oliver Clemens

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Physical Chemistry

From Polyanions to Infinite Chains: Chemical Bonding Evolution in AX3 Polyhalides under Pressure

Enrico Bandiello, Álvaro Lobato, Fernando Izquierdo, Hussien Helmy Osman, Alfonso Muñoz, Plácida Rodríguez-Hernández, Francisco Javier Manjón

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Theoretical and Computational Chemistry

Mapping proton-coupled electron transfer with real space dimensions

Adam Srut, Martin Diefenbach, Marvin L. Kronenberger, Benjamin J. Lear, Vera Krewald

108

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Theoretical and Computational Chemistry

CH-pi Interactions Confer Orientational Flexibility in Protein-Carbohydrate Binding Sites

Allison M. Keys, David W. Kastner, Laura L. Kiessling, Heather J. Kulik

107

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Catalysis

Biocatalytic Thioketal Cleavage Enabled by Enzymatic Bromide Recycling by Vanadium-Dependent Haloperoxidases

Manik Sharma, Yue Li, Kyle F Biegasiewicz

299

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Inorganic Chemistry

Calix[4]arene-supported trigonal and square prisms of Mn and Na

Euan Brechin, Lucinda Wilson, Gary Nichol, Scott Dalgarno

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Catalysis

Hydrogen evolution via hydride transfer by a small organic benzothiadiazole-caffeine electrocata-lyst

Carlos Enrique Torres-Méndez, Haining Tian

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Theoretical and Computational Chemistry

Quantifying Multidimensional Effects of Physicochemical Parameters on PFAS Adsorption Using a Hybrid Response Surface Methodology-Machine Learning Approach

Harsh V. Patel, Jazmin Green, Hyo-Shin (John) Park, Stephanie Luster-Teasley Pass, Renzun Zhao

103

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Organic Chemistry

An Iridium-Lewis Acid Bifunctional Catalyst Enabled Regio- and Enantioselective C(sp2)–H meta-Borylation of α,α-Diarylcarboxamides

Netai Aditya, Shovan Das, Ayan Datta, Biplab Maji

415

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Organic Chemistry

10-Step, Gram-Scale Total Synthesis of (–)-Bipinnatin J

Phil Baran, Anthony Rodriguez, Maithili Pokle, Griffin Barnes

2,553

Downloads

Analytical Chemistry

Shinyscreen: Mass Spectrometry Data Inspection and Quality Checking Utility

Todor Kondić, Anjana Elapavalore, Jessy Krier, Adelene Lai, Hiba Mohammed Taha, Mira Narayanan, Emma Schymanski

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Materials Chemistry

Structural and morphological transformations in two new porphyrin-based High-Entropy Metal-Organic Frameworks

Rajan R. Bhawnani, Michael L. Barsoum, Ankit Dhakal, Vamsi V. Gande, Roshan Nemade, Prem KR Podupu, Roberto dos Reis, Gaurav Giri, Vikas Berry, Vinayak Dravid, Meenesh R. Singh

112

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Biological and Medicinal Chemistry

Anti-inflammatory effects of polyglycerol sulfates and natural polyanions in type 2 inflammation

Clemens Krage, Peyman Malek Mohammadi Nouri, Jens Dernedde, Jayachandran N. Kizhakkedathu, Sarah Hedtrich, Rainer Haag, Katharina Achazi

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Catalysis

Hydronium ions inhibit CO2 reduction on coinage metals

Max J. Hülsey, Bryan Y. Tang, Sophia Weng, Yogesh Surendranath

315

Downloads

Energy

Single-solvent electrolyte system for rechargeable magnesium batteries

Seonmo Yang, Jeongheon Seok, Junyoung Choi, Jinyoung Kim, Hyo Chul Ahn, Jihoon Oh, Minkwan Kim, Dongmin Park, Taemin Kang, Ben Dlugatch, Doron Aurbach, Yousung Jung, Jang Wook Choi

312

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Organic Chemistry

Rapid Methylation of Aryl Bromides Using Air-Stable DABCO-Bis(Trimethylaluminum) via Nickel Metallaphotoredox Catalysis

Jonas Djossou, Andrea Aloia, Luca Capaldo, Demi Snabilie, Morgan Regnier, Antonio Monopoli, Bas de Bruin, Timothy Noel

1,019

Downloads

Biological and Medicinal Chemistry

Omniligase-1 mediated peptide cyclization for phage display

Gemin Fang, Xiaocui Wan, Wenjing Zhu, Huimin Wei, Yanni Zhang, Fenghao Zheng, Hua Zhang, Ying Chen, Junhao Xue, Yuxuan Wang

154

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Catalysis

Toward Predictive Data-Driven Atomistic Modeling of Electrocatalyst Stability and Surface Reconstruction

Surface activity of n-carboxylic acids

Duc Toan Truong, Chi Minh Phan

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Materials Science

Crosslink Dynamics Control Injection Force and Flow Profiles of Non-Covalent Gels

Noah Eckman, Eric Appel

110

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Analytical Chemistry

Investigating the electroactivity of short chain fatty acids on carbon fiber microelectrodes using fast scan cyclic voltammetry

Terdha Narla, Uma Nudurupati, Yangguang Ou

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Materials Science

CoRE MOF DB: a curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening

Guobin Zhao, Logan Brabson, Saumil Chheda, Ju Huang, Haewon Kim, Kunhuan Liu, Kenji Mochida, Thang Pham, Prerna Prerna, Gianmarco Terrones, Sunghyun Yoon, Lionel Zoubritzky, François-Xavier Coudert, Maciej Haranczyk, Heather Kulik, Mohamad Moosavi, David Sholl, Ilja Siepmann, Randall Snurr, Yongchul Chung

1,756

Downloads

Theoretical and Computational Chemistry

Knowledge-Informed Molecular Design for Zeolite Synthesis Using General-Purpose Pretrained Large Language Models Toward Human-Machine Collaboration

Shusuke Ito, Koki Muraoka, Akira Nakayama

1,720

Downloads

Biological and Medicinal Chemistry

AlphaFold2-RAVE: Protein Ensemble Generation with Physics-Based Sampling

Da Teng, Vanessa J. Meraz, Akashnathan Aranganathan, Xinyu Gu, Pratyush Tiwary

1,047

Downloads

Inorganic Chemistry

Long Molecular Wires and the Auto-ionization of Water

Yinan Xu, Samuel Varner, Yezhi Jin, Gustavo Pérez-Lemus, Joan Montes de Oca, Paul Nealey, Seth Darling, Zhen-Gang Wang, Juan de Pablo

646

Downloads

Theoretical and Computational Chemistry

Machine learning reveals structural characteristics of stereochemistry-specific interdigitation of synthetic monomycoloyl glycerol analogs

Suvi Heinonen, Artturi Koivuniemi, Matthew Davies, Mikko Karttunen, Camilla Foged, Alex Bunker

265

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Physical Chemistry

Quantifying design principles for light-emitting materials with inverted singlet-triplet energy gaps

Varun Rishi, Ali Abou Taka, Hrant Hratchian, Laura McCaslin

162

Downloads

Theoretical and Computational Chemistry

Deep Graph Kernel Learning for Material and Atomic Level Uncertainty Quantification in Adsorption Energy Prediction

Osman Mamun, Chenlu Yang, Shuwen Yue

220

Downloads

Catalysis

Alternating Selective Copolymerization of Lactide and (epsilon)-Caprolactone with Dizinc Complexes of Modular, Binucleating Bis(pyrazolyl)alkanes

Zipeng Gu, Pratyush Naik, Robert Comito

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Organic Chemistry

Stereoselective Total Synthesis of Nimbolide

David Ryffel, Peter Ryffel, Matteo Martinelli, Vineet Pillai, David Sarlah

1,187

Downloads

Theoretical and Computational Chemistry

A Minimalistic Deep Graph Learning Approach for Protein-Ligand Binding Affinity: One Step Towards Generalization

Ulises Rojas-Castañeda, Gabriel A. Argüelles-Arjona, Víctor H. Ramón-Cetina, Norberto Sánchez-Cruz

118

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Analytical Chemistry

Detecting apelin isoforms in human plasma using LC-MS/MS

Maxwell Zeigler, Rozenn N. Lemaitre, Nona Sotoodehnia, Rheem Totah

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Organic Chemistry

Controlling electron flow in carbofluorescein voltage indicators

Jack McCann, Katharine Henn, Susanna Yaeger-Weiss, Minyi He, Evan Miller

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Materials Science

Comparative study on protocols to prepare slippery liquid-like PDMS coatings - pitfalls and time-savers

Isaac J. Gresham, Hernan Barrio-Zhang, Jae Hyung Cho, Behrooz Khatir, Gary G. Wells, Kevin Golovin, Glen McHale, Chiara Neto

160

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Materials Science

Mini review

ASHRAF ABBAS, Osama A I Ali

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Analytical Chemistry

Difluoroacetamide: A Selectively Tunable, Universal 1H and 19F Quantitative NMR Calibrant

Jared Wood, Ryan Cohen, Xiao Wang, Robert Thomas Williamson, Mikhail Reibarkh

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Materials Science

Injectable Polymer-Based Approaches for Trabecular Bone Regeneration: Current Strategies and Future Directions

Amna Sadiq, Paweł Sać, Nicolas Maciejewicz-Kamiński, Agata Goszczyńska, Miroslawa El Fray

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Energy

Polarization-induced breaching of liquid/liquid interface formed with water-in-salt electrolytes

Lihao Feng, Michael Goldstein, Yang Wang, Udayan Mohanty, Alexis Grimaud

116

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Biological and Medicinal Chemistry

Domain adaptable language modeling of chemical compounds identifies potent pathoblockers for Pseudomonas aeruginosa.

Georgios Kallergis, Ehsannedin Asgari, Martin Empting, Anna Hirsch, Frank Klawonn, Alice McHardy

407

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Organic Chemistry

COMPAS-4: a Dataset of (BN)- Substituted Cata-Condensed Polybenzenoid Hydrocarbons – Data Analysis and Feature Engineering

Sabyasachi Chakraborty, Itay Almog, Renana Gershoni-Poranne

169

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Biological and Medicinal Chemistry

Structure-Based Modeling of Environment-dependent Protonation States Across LNP Formulations with Atomistic CpHMD

Kyle J. Colston, Santiago C. Monsalve, Severin T. Schneebeli

110

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Catalysis

C–H functionalization via single atom metathesis of C–H and C–X bonds

Tanner Jankins, Barnabé Berger, Françoise Aouane, Sergio Barbeira-Arán, Christophe Didier, Bettina Hürlimann, Claudius Zimmer, Bill Morandi

1,786

Downloads

Earth, Space, and Environmental Chemistry

Structural and thermodynamic properties of La3+ in chloride-bearing hydrothermal fluids - Insights from a new ab initio-based polarizable force field

Rajorshi Chattopadhyay, Sandro Jahn

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Organic Chemistry

Tuning Antiaromaticity through meso-Substituent Orientation in Core-Modified Isophlorins

Maika Isoda, Haruna Sugimura, Yusuke Honda, Ken-ichi Yamashita

138

Downloads

Theoretical and Computational Chemistry

Generative Design of Singlet Fission Materials by Revisiting the Use of a Fragment-oriented Database

Thanapat Worakul, Rubén Laplaza, J. Terence Blaskovits, Clémence Corminboeuf

128

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Organic Chemistry

Bulky Bipyridine-Type Ligand-Enabled para-Selective C–H Borylation of Aromatic Compounds

Taisei Enta, Genki Yoshino, Yoichiro Kuninobu

768

Downloads

Polymer Science

Birch-bark suberin-reconstructed polyester film as packaging materials

Raffaele Perrotta, Isabella Kwan, Veerababu Polisetti, Monica Ek, Anna J. Svagan, Mikael S. Hedenqvist

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Theoretical and Computational Chemistry

Atomic Orbits in Molecules and Materials for Improving Machine Learning Force Fields

Anton Charkin-Gorbulin, Artem Kokorin, Huziel E. Sauceda, Stefan Chmiela, Claudio Quarti, David Beljonne, Alexandre Tkatchenko, Igor Poltavsky

273

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Analytical Chemistry

Equivalence Between Synthetic Decoupling and 2-Field Autocorrelation NMR Spectroscopy

Diego Carnevale

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Materials Chemistry

Structural origin of disorder-induced ion conduction in NaFePO4 cathode materials

Rasmus Christensen, Kristin Aslaug Persson, Morten Mattrup Smedskjær

100

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Biological and Medicinal Chemistry

Bismuth-Selenium Peptides and Proteins: Thermodynamic Stability Meets Kinetic Inertness for Medicinal Applications

Pritha Ghosh, Katarina Trajković, Toshiki Takei, Hironobu Hojo, Christoph Nitsche

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Organic Chemistry

1-Arylallyloxysilanes as Formal Precursors to Potassium Homoenolate Equivalents of Ketones

Shuto Okuda, Yutaka Narita, Rikuo Hayashi, Taro Udagawa, Masahiro Sai

234

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Physical Chemistry

Microenvironments Explain the Mismatch between Photochemical Absorptivity and Reactivity

Joshua A. Carroll, Fred Pashley-Johnson, Maciej Klein, Theresa Stephan, Ajay K. Pandey, Michael Walter, Andreas-Neil Unterreiner, Christopher Barner-Kowollik

321

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Organic Chemistry

Electrochemical Oxidation of Benzyl Alcohols via Hydrogen Atom Transfer Mediated by 2,2,2-Trifluoroethanol

Takahiro Kawajiri, Masahiro Hosoya, Satoshi Goda, Eisuke Sato, Seiji Suga

268

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Inorganic Chemistry

Crystal-Engineering of Cyanoborate-Bridged Cubane-Type Tetranuclear Ru Complex: Synthesis, Pseudopolymorphism, and Coordination Polymer Formation

Takumi Tominaga, Ryo Sumitani, Ken'ichi Aoki, Tomoyuki Mochida

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Physical Chemistry

On Molecule Symmetry, Latent Heat, and Entropy

Henmei Ni

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Energy

First Observation and Mitigation of Ni-Leaching Mediated Degradation to Enhance Stability of Ni-rich Layered Cathodes in Solid-State Batteries

Abhirup Bhadra, Jacob Otabil Bonsu, Maxime Brunisholz, Tongjun Luo, Lars Thomsen, Wesley Dose, Dipan Kundu

189

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Materials Chemistry

Insights into Electrolyte Reactivity at the Li Metal Surface from Density Functional Theory

Garvit Agarwal, Casey N. Brock, Rishabh D. Guha, Karun K. Rao, James M. Stevenson, Subodh C. Tiwari, Alexandr Fonari, Leif D. Jacobson, H. Shaun Kwak, Mathew D. Halls

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Catalysis

Metal-Free Catalytic Cross-Coupling of Esters and Boranes

Gabriella Morin, Christina McCabe, Douglas Turnbull, Victoria Pham-Tran, Marc-André Légaré

704

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Chemical Engineering and Industrial Chemistry

Chat-Microreactor: A Large-Language-Model-Based Assistant for Designing Continuous Flow Systems

Yongqi Pan, Qinfan Xiao, Fangyu Zhao, Zhenhao Li, Jianyang Liu, Shafqat Ullah, Kang Hui Lim, Tianyi Huang, Zhiyuan Yu, Claudia Li, Dingyan Zhang, Qiangqiang Xue, Qiang Chen, Sibudjing Kawi, Yujun Wang, Guangsheng Luo

444

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Inorganic Chemistry

Investigating Molybdenum and Tungsten Carbonyls as a Bridge Between Elemental Chalcogens and CO: Formation of COS and Selenium Complexes

Tobias Sherbow, Haley Smith, Keyan Li, Lev Zakharov, Michael Pluth

599

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Materials Science

Solid–Liquid Interfaces in MARTINI 3: Modeling Approaches and the Case Study of Silica Surfaces in Water

Sonia Cambiaso, Andrea Tagliabue, Davide Bochicchio, Antonio Tinti, Fabio Rasera Figueiredo, Alberto Giacomello, Luca Monticelli, Giulia Rossi

678

Downloads

Theoretical and Computational Chemistry

The Role of Counterion Size in Defining Star-Shaped Polyelectrolytes Thermodynamics, Conformations, and Ion Dynamics

Andrea Tagliabue, Massimo Mella

447

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Physical Chemistry

Electric Field’s Dueling Effects through Dehydration and Ion Separation in Driving NaCl Nucleation at Charged Nanoconfined Interfaces

Ruiyu Wang, Pratyush Tiwary

483

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Materials Science

Quantifying acetylation-induced changes in the plant secondary cell wall structure and dynamics

Murtaza Barkarar, Daipayan Sarkar, Christopher Hunt, Josh Vermaas

146

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Chemical Engineering and Industrial Chemistry

Life Cycle Based Risk and Opportunity Mapping: A systematic collaborative procedure to integrate environmental and health aspects in early innovation as possible pre-screening to the safe and sustainable by design assessments

Therese Kärnman, Steffen Schellenberger, Marie Gottfridsson, Maja Halling, Kristin Johansson, Tomas Rydberg, Jutta Hildenbrand

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Inorganic Chemistry

Catalytic Glutathione Oxidation and Platinum(IV) Prodrug Activation via a Ruthenium-Flavin Catalyst

Juan Sánchez-Camacho, Ana C. Carrasco, German E. Pieslinger, Álvaro Martínez, Ryszard Lobinski, Luisa Ronga, Luca Salassa

196

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Theoretical and Computational Chemistry

Exploring Chemistry and Catalysis by Biasing Skewed Distributions via Deep Learning

Zhikun Zhang, GiovanniMaria Piccini

220

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Inorganic Chemistry

Carboranes without Cage Carbons: closo-Dodecaborate Mimics of Neutral closo-Carboranes

Austin Ready, Varun Tej Raviprolu, Tyler Kerr, Joseph W. Treacy, Mei Matsumoto, Prairie Hammer, Ellen Sletten, K. N. Houk, Alexander Spokoyny

174

Downloads

Nanoscience

Barrierless Crystallization in Glassy Precursors Drives Zeolite Formation

Debdas Dhabal, Suvo Banik, Andressa Bertolazzo, Henry Chan, Subramanian Sankaranarayanan, Valeria Molinero

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Organic Chemistry

Direct Site-selective Deoxygenation of Benzylalcohol Derivatives

Satoshi Yagi, Kazuhiro Morisaki, Yoshihiro Sato

553

Downloads

Physical Chemistry

Accelerated Chlorination at the Surface of Organic Aerosol

Liron Cohen, Amro Dodin, Kevin Wilson, David Limmer

148

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Analytical Chemistry

Accelerating Cross-Modality Reaction Optimization via Robotically Automated Vacuum Enabled Direct-inject Mass Spectrometry (RAVE MS)

Daniel Holland-Moritz, Sarah Moor, Joseph Parry, Elliot Medcalf, Claire Eberle, Andrew Strakham, Shane Grosser, Hang Hu, Noah Dunham, Maximillian Gantz

197

Downloads

Earth, Space, and Environmental Chemistry

Automated Reaction Exploration of Ozonation Processes for Model Olefins in Water

Enric Petrus, Livia A. Hunkeler, Markus Reiher, Urs von Gunten, Thomas B. Hofstetter

154

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Nanoscience

Laser-Engineered Iridium-Based Nanoparticles with High Activity and Stability

Huize Wang, Philipp Pfeifer, Wenwei Lai, Andreas Göpfert, Sumin Lim, Wei Zhao, A.Lucía Morales, Mattis Goßler, Marko Malinovic, Pallabi Bhuyan, Walter Parada, Pavlo Nikolaienko, Karl Mayrhofer, Guilherme V. Fortunato, Andreas Hutzler, Marc Ledendecker

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Analytical Chemistry

A comparative study of conductive 3D printing filaments for electrochemical sensing applications pretreated by alumina polishing, electrochemical activa-tion, and electrodeposition of Au nanoparticles

Shakir Ahmed, Enock Arthur, Kelly Orbzut, Ricoveer Shergill, Alexa Williams, Kelvin Wamalwa, Wanlu Li, Bhavik Patel, Glen O'Neil

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Theoretical and Computational Chemistry

Cavity quantum electrodynamics complete active space self consistent field theory

Nam Vu, Kenny Ampoh, Jonathan Foley

167

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Organic Chemistry

Chemical and Spectroscopic Studies of Benzimidazolenium Ion: Reactivity of a Formally Antiaromatic endo-Heterocyclic Nitrenium Ion

Donald Hong, Daniel Falvey

107

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Organic Chemistry

Engineering Optical Anisotropy in Paramagnetic Organic Crystals: Dichroism of Nitronyl Nitroxide Radicals

Matvey Shurikov, Yuliana Kolesnikova, Darya Votkina, Pavel Abramov, Taisiya Sukhikh, Galina Romanenko, Sergey Veber, Dmitry Gorbunov, Nina Gritsan, Giuseppe Resnati, Evgeny Tretyakov, Vadim Kukushkin, Pavel Postnikov, Pavel Petunin

113

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Organic Chemistry

Synthesis of oxasilolanes by TBAT-catalyzed hydroxyl-directed hydrosilylation

Tess Billmire, Adam Jones, Sarah Maffett, Gregory O'Neil

186

Downloads

Physical Chemistry

Quantum-Embedded Equation-of-Motion Coupled-Cluster Approach to Single-Atom Magnets on Surfaces

Maristella Alessio, Tobias Schaefer, Thomas-C. Jagau, Andreas Grueneis

118

Downloads

Biological and Medicinal Chemistry

Molecularly defined glycocalyx models reveal AB5 toxins recognize their target glycans superselectively

Laia Saltor Núñez, Vajinder Kumar, James F. Ross, Jonathan P. Dolan, Sumitra Srimasorn, Xiaoli Zhang, Ralf P. Richter, W. Bruce Turnbull

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Chemical Engineering and Industrial Chemistry

A 3D-Printed Plate Handler for Automated Handling of Well Plates on the Opentrons OT-2

Robert Bolt, David Shorthouse, Michael Cook

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Nanoscience

Paving a pathway for bright red-emitting Eu-loaded albumin nanoparticles fabrication

Pavel Khramtsov, Zarina Galaeva, Ekaterina Khramtsova, Rustem Zairov, Alexey Dovzhenko, Vadim Vasilyev, Artem Minin, Maria Bochkova, Mikhail Rayev

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Analytical Chemistry

MASSISTANT: A Deep Learning Model for De Novo Molecular Structure Prediction from EI‑MS Spectra via SELFIES Encoding

John Mommers, Lazar Barta, Marcin Pietrasik, Anna Wilbik

111

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Chemical Engineering and Industrial Chemistry

Optimal cyclic reflux operational policy for ternary mixtures separation

Marija Stojkovic

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Biological and Medicinal Chemistry

Design of 2-aminobenzothiazole derivatives targeting trypanosomatid PTR1 by a multidisciplinary fragment-based approach

Joanna Panecka-Hofman, Pasquale Linciano, Ina Pöhner, Edyta Dyguda-Kazimierowicz, Wiktoria Jedwabny, Giacomo Landi, Nuno Santarem, Gesa Witt, Bernhard Ellinger, Maria Kuzikov, Rosaria Luciani, Stefania Ferrari, Stefano Mangani, Cecilia Pozzi, Anabela Cordeiro-da-Silva, Sheraz Gul, Maria Paola Costi, Rebecca Wade

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Materials Chemistry

Descriptor of Non-Local Effects in Oxidative Surface Bonding in Metal-Oxides

Neha Bothra, Ara Cho, Benjamin Comer, Kirsten Winther, Michal Bajdich

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Analytical Chemistry

Compound-Specific and Intramolecular δ15N analysis of a Poly-Nitrogenous Amino Acid: Histidine

Charlotte Wing Man Lee, Mark Altabet, Jesus Baca, Jason Barrera, Lin Zhang

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Materials Chemistry

Data-driven discovery of water-stable metal-organic frameworks with high water uptake capacity

Akash Ball, Gianmarco Terrones, Shuwen Yue, Heather Kulik

188

Downloads

Theoretical and Computational Chemistry

Density Matrix Embedding Pair-Density Functional Theory for Molecules

Shreya Verma, Matthew R. Hermes, Laura Gagliardi

109

Downloads

Analytical Chemistry

Fourier transform data analysis for mass spectra of small polymers and pyrolysates with accurate-mass data and mass defect preprocessing.

Robert Cody

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Catalysis

The Sabatier Principle Revisited: The Role of Electronic Properties in Simple Catalytic Reactions

Ramon Miranda-Quintana, Niklas Adebar, Moritz Schulze, Jens Smiatek

115

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Organic Chemistry

The Critical Helping Hand of Water: Theory Shows the Way to Obtain Elusive, Granular Information about Kinetic Asymmetry Driven Systems

Priyam Bajpai, Shrivatsa Thulasiram, Kumar Vanka

396

Downloads

Theoretical and Computational Chemistry

3D2SMILES: Translating Physical Molecular Models into Digital DeepSMILES Notations Using Deep Learning

Wenqi Guo, Yiyang Du, Mohamed Shehata

593

Downloads

Theoretical and Computational Chemistry

The Quasi-bound State as a Predictor of Relative Binding Free Energy

Álvaro Serrano-Morrás, Yvonne Westermaier, Maciej Majewski, Xavier Barril

251

Downloads

Theoretical and Computational Chemistry

Linear-Scaling Quadruple Excitations in Local Pair Natural Orbital Coupled-Cluster Theory

Andy Jiang, Henry Schaefer III, Justin Turney

268

Downloads

Theoretical and Computational Chemistry

Computational evaluation of the binding of activated ribonucleotides in nonenzymatic RNA template copying

Barbara Katarzyna Lech, Boluwatife B. Ogunnaiya, Elizaveta F. Petrusevich, Rafał Szabla

209

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Catalysis

The natural redox cofactor PQQ enables photocatalytic radical cyclizations

Srishti Ballabh Bahukhandi, Andreas Sebastian Klein, Ghulam Mustafa, Maria Weyh, Alexandra Walter, Erling Thyrhaug, Jürgen Hauer, Golo Storch, Cathleen Zeymer

506

Downloads

Polymer Science

Repairing Sequence-Induced Defects in Charge-Imbalanced Polyampholyte Hydrogels

Shanhao Feng, Shilei Zhu, Yang Qiao, Wenwen Yu, Fengbo Zhu, Ya Nan Ye, Qiang Zheng

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Catalysis

Catalytic Resonance Theory: Parametric Uncertainty in Microkinetic Predictions of Dynamic Rate Enhancement

Sallye Gathmann, Seongjoo Jung, Paul Dauenhauer

101

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Theoretical and Computational Chemistry

Evolutionary Machine Learning of Physics-Based Force Fields in High-Dimensional Parameter-Space

David van der Spoel, Julian Marrades, Kristian Kriz, A. Najla Hosseini, Alfred Nordman, Joao Paulo Ateide Martins, Marie-Madeleine Walz, Paul J. van Maaren, Mohammad Mehdi Ghahremanpour

511

Downloads

Chemical Engineering and Industrial Chemistry

Multi-Method Material Selection for Adsorption using Inducing Points, Active Learning, and Bayesian Optimization Approaches

Etinosa Osaro, Ashiat Bakare, Yamil Colón

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Theoretical and Computational Chemistry

Design of new thorium nuclear clock materials based on polyatomic ions

Harry Morgan, Hoang Bao Tran Tan, Andrei Derevianko, Ricky Elwell, James Terhune, Eric Hudson, Anastassia Alexandrova

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Biological and Medicinal Chemistry

Dynamics and Interplay of the Binding Pockets in the Glycine Receptor

Guangpeng Xue, Jacob Adam Clark, Cambrin Kemble-Diaz, Alessandro Crnjar, Carla Molteni

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Catalysis

A Catalytic Asymmetric Intramolecular [4 + 1]-Cycloaddition for the Total Synthesis of Terpene Alkaloid Natural Products

Wen Xiu, Calvin Huffman, William Swann, Christina Li, Christopher Uyeda

738

Downloads

Catalysis

How does the Ni-Ga Alloy Structure Tune Methanol Productivity and Selectivity?

Nora Zimmerli, Andres-Felipe Usuga, Stefano Checchia, Aleix Comas Vives, Christoph Müller, Paula Abdala

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Biological and Medicinal Chemistry

Prophylactic Effect of Selected Arthropod Haemolymph on Trypanosoma brucei brucei Experimentally Infected Mice

Jocelyn Iyowamhe Agbanu, Umar Yahaya Abdullahi, Vantsawa Philip Anthony, Dikwa Karderam Bukar, Umaru Garba Musa

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Organic Chemistry

Machine Learning-Guided Synthesis of Prospective Organic Molecular Materials: An Algorithm with Latent Variables for Understanding and Predicting Experimentally Unobservable Reactions

Kazuhiro TAKEDA, Naoya OHTSUKA, Toshiyasu SUZUKI, Norie MOMIYAMA

1,211

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Physical Chemistry

Machine Learning-Enhanced Optical Monitoring for Identifying Pitting-Susceptible Zones in 316L Stainless Steel

Aleksei Makogon, Leonardo Bertolucci Coelho, Jon Ustarroz, Philippe Decorse, Frédéric Kanoufi, Slava SHKIRSKIY

177

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Physical Chemistry

Excitation Energy Transfer from Single Rare-Earth Upconversion Nanoparticles to Organic Conjugated Polymer Film: a Super-Resolved Microscopic Study

Syoji Ito, Hirotaka Kageyama, Takato Mizoguchi, Bhagya Lakshmi S. B., Hikaru Sotome, Ali Eftekhari, Aude Bouchet, Michel Sliwa, Hiroshi Miyasaka

111

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Biological and Medicinal Chemistry

Amino Acid Profile of Selected Arthropod Hemolymph in Zaria, Kaduna State, Nigeria

jocelyn Agbanu, Umar Yahaya Abdullahi, Vantsawa Philip Anthony, Dikwa Karderem Bukar, Garba Umaru Musa

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Analytical Chemistry

Probing early α-Synuclein oligomers: Insights into aggregation pathways of NACore and preNAC segments probed by Trapped Ion-Mobility Mass Spectrometry and Fluorescence Spectroscopy

Agathe Depraz Depland, Stephanie Mikromanolis, Iuliia Stroganova, Anouk Rijs

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Physical Chemistry

Feshbach resonances in the H2(v=1)+OD→H+HOD reaction

Shu Liu, Dong H. Zhang

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Physical Chemistry

MAR_CCT: Marburg program for modelling charge carrier transport

Martin Schäfer, Karl-Michael Weitzel

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Materials Chemistry

Exploring foundational machine learned potentials for treating the high temperature dynamics of metal-organic frameworks

Connor W. Edwards, Jack D. Evans

111

Downloads

Catalysis

Transferable Machine Learning Interatomic Potential for Pd-Catalyzed Cross-Coupling Reactions

Dylan Anstine, Roman Zubatyuk, Liliana Gallegos, Robert Paton, Olaf Wiest, Benjamin Nebgen, Travis Jones, Gabe Gomes, Sergei Tretiak, Olexandr Isayev

717

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Analytical Chemistry

Machine Learning anomaly detection of automated HPLC experiments in the Cloud Laboratory

Filipp Gusev, Benjamin C Kline, Ryan Quinn, Anqin Xu, Ben Smith, Brian Frezza, Olexandr Isayev

246

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Materials Science

Dynamic Glassy Molecular Solids

Pramita Kundu, SUROJIT BHUNIA, James Fraser Stoddart

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Organic Chemistry

Ascorbate Peroxidase (APEX2) Activates Dihydrotetrazine Oxidation for Rapid Bioorthogonal Chemistry in Living Cells

Sophia Neglia, Amanda Tallon, Christopher am Ende, Colin Thorpe, Joseph Fox

226

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Physical Chemistry

Evaluating the Tamm-Dancoff Approximation for Two-Photon Absorption Properties

Ismael A. Elayan, Ryan Johannson, Alex Brown

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Biological and Medicinal Chemistry

Addressing sustainability challenges in peptide synthesis with flow chemistry and machine learning

Kristóf Ferentzi, Viktor Farkas, András Perczel

155

Downloads

Biological and Medicinal Chemistry

Molecular dynamic simulations of a hexagonal liquid crystalline phase to study drug partitioning and release mechanisms

Diyar Altun, Xiguo He, Christel Bergström, Madlen Hubert, Shakhawath Hossain

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Materials Science

Structural and dynamical impact of water dilution on egg yolk properties

Floriane Gerony, Agathe Fanost, Zlanseu Ruth Tan, Natalie Malikova, Laurent Michot, Marie Poirier-Quinot, Laurence de Viguerie, Maguy Jaber, Guillaume Mériguet, Anne-Laure Rollet

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Organic Chemistry

Racemization-free peptide bond formation via 2-nitrobenzensulfonyl strategy for diastereoselective synthesis of (Z)-fluoroalkene-type peptidomimetcs

Chihiro Iio, Kohei Sato, Nobuyuki Mase, Tetsuo NARUMI

139

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Inorganic Chemistry

The origin of the unequal catalytic acceleration of ligand exchange at Pd(II) center by ReO4–

Tsukasa Abe, Satoshi Takahashi, Shuichi Hiraoka

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Nanoscience

TuNa-AI: a hybrid kernel machine to design tunable nanoparticles for drug delivery

Zilu Zhang, Yan Xiang, Joe Laforet Jr., Ivan Spasojevic, Ping Fan, Ava Heffernan, Christine E. Eyler, Kris C. Wood, Zachary C. Hartman, Daniel Reker

179

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Nanoscience

Scalable Force Fields for Metal-Mediated DNA Nanostructures

William Livernois, Olaiyan Alolaiyan, Arpan De, M. P. Anantram

126

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Biological and Medicinal Chemistry

Elucidation of the Mechanism of Partial Activation of EPAC1 Allosteric Modulators by Markov State Modelling

Adele Hardie, Frederick Powell, Silvia Lovera, Stephen Yarwood, Graeme Barker, Julien Michel

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Biological and Medicinal Chemistry

A mild protecting-group free strategy for neoglycoconjugate synthesis

Princey Raju, Chunhua Dong, Craig Garen, Michael Woodside, Christopher Cairo

108

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Chemical Education

Integrating AI in Education: Navigating UNESCO Global Guidelines, Emerging Trends, and Its Intersection with Sustainable Development Goals

Yali Li, Laura Tolosa, Francklin Rivas-Echeverria, Ronald Marquez

186

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Energy

Reducing Electric Vehicle Range Anxiety with Trip-Specific Charge Usage Predictions

Souryadeep Mondal, Hemanth Neelgund Ramesh, Xiao Ma, Shuan Cheng, Tristan Angeles, Shijing Sun

353

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Physical Chemistry

Rapid Acquisition of 103Rh Solid-State NMR Spectra by 31P Detection and Sideband Selective Methods

Benjamin Atterberry, Piotr Paluch, Andrew Lamkins, Wenyu Huang, Aaron Rossini

162

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Polymer Science

Physics-Guided Neural Networks for Transferable Property Prediction in Architecturally Diverse Copolymers

Shengli Jiang, Michael Webb

850

Downloads

Theoretical and Computational Chemistry

Adapted DFTB3 repulsive potentials reach DFT accuracy for hydride transfer reactions in enzymes

José Luís Velázquez-Libera, Rodrigo Recabarren, David Adrian Saez, Carlos Castillo, J. Javier Ruiz-Pernía, Iñaki Tuñón, Esteban Vöhringer-Martinez

217

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Theoretical and Computational Chemistry

Large-scale characterization of chemical bonding and topology in the Materials Project database

Lionel Zoubritzky, François-Xavier Coudert

354

Downloads

Biological and Medicinal Chemistry

Organoids Producing Materials

Quentin Moana Perrin, Ali Miserez

652

Downloads

Theoretical and Computational Chemistry

An Automated On-The-Fly Optimization of Resource Allocation for Efficient Free Energy Simulations

S. Benjamin Koby, Evgeny Gutkin, Shree Patel, Maria Kurnikova

634

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Catalysis

Blockage effects in the chemotaxis of diffusiophoretic particles

Zehao Song, Matthew Farnese, Ahis Shrestha, Monica Olvera de la Cruz

134

Downloads

Theoretical and Computational Chemistry

Approaching Hypothetical RbTl in Experiment and Theory – X-Ray Structure Determination of Cs1-xRbxTl (x=0.18, 0.42) and a Solid Solution K1-xRbxTl (x≤0.69)

Vanessa F. Schwinghammer, Saleem A. Khan, Susanne M. Tiefenthaler, Tomáš Kovářík, Jan Minar, Stefanie Gärtner

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Biological and Medicinal Chemistry

Citrus IntegroPectin: a multifunctional bioactive phytocomplex with large therapeutic potential

Rosaria Ciriminna, Valentina Di Liberto, Chiara Valenza, Giovanna Li Petri, Giuseppe Angellotti, Lorenzo Albanese, Francesco Meneguzzo, Mario Pagliaro

173

Downloads

Theoretical and Computational Chemistry

Theoretical Calculation of Paternó-Büchi reaction between methanal and (2,2-dimethyl-1,3-dioxan-5-ylidene)methanamine in twisted-boat conformation

Mixtures of alcohols for colloidal syntheses of nanoparticles: Benefits of [ethanol+glycerol] in alkaline water for surfactant-free gold nanoparticles

Julie Christine Hamer Larsen, Astrid Nymann Porsgaard, Leander Vinding, Aleksandra Smolska, Jonathan Quinson

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Biological and Medicinal Chemistry

Data Scaling and Generalization Insights for Medicinal Chemistry Deep Learning Models

Jacky Chen, Yunsie Chung, Jonathan Tynan, Chen Cheng, Song Yang, Alan Cheng

469

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Organic Chemistry

Chiral Potassium Brønsted Base-Catalyzed Stereoselective Synthesis of 1,3-Diols via a Tandem Allylic Isomerization/Asymmetric Aldol–Tishchenko Reaction

Hiroki Ishikawa, Masahiro Sai

236

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Earth, Space, and Environmental Chemistry

Biomarkers of Puga Hot Spring, Ladakh, India: Tracing plausible Prebiotic Pathways and Biogenic Metabolites

Amritpal singh chaddha, Sunil Kumar Shukla, Kamlesh Kumar, Anupam Sharma, M.G. Thakkar, Devendra kumar Patel, G.N.V. Satyanarayana

103

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Catalysis

An Electrochemical Amidation/C-H Halogenation Cascade for the Sustainable Synthesis of Halogenated N-Aryl Amides, Carbamates and Ureas

Sudipta Ponra, Ruzal Sitdikov, Alyssio Calis, Oscar Verho

323

Downloads

Catalysis

Electrolyte effects in proton-electron transfer reactions and implications for renewable fuels and chemicals synthesis

Paula Sebastián-Pascual, Antonia Herzog, Yirui Zhang, Yang Shao-Horn, María Escudero-Escribano

675

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Physical Chemistry

Investigation of the Possible Ferroelectric-to-Paraelectric Transition in Bismuth Oxychloride

Dinesh Singh, Pankaj Poddar

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Energy

Harnessing Self-Condensing Vinyl Copolymerization for Well-Defined Redox-Active Hyperbranched Polymers Enabled by Flow Chemistry

Yi Lv, Yuqing Zhang, Feichen Cui, Yipeng Zhang, Zixiao Wang, Junlong Yang, Qinzhe Liu, Yingshuai Zhao, Yijun Zheng, Chao Xu, Jiajun Yan

131

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Theoretical and Computational Chemistry

Theory of Field-Dependent NMR Shifts in Paramagnetic Molecules

Lucas Lang, Letizia Fiorucci, Giacomo Parigi, Claudio Luchinat, Enrico Ravera

125

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Organic Chemistry

Advancing Organic Chemistry Using High-Throughput Experimentation

Reem Nsouli, Gaurav Galiyan, Laura K.G. Ackerman-Biegasiewicz

835

Downloads

Agriculture and Food Chemistry

Water molecular dynamics during dough heating by Fast Field Cycling Nuclear Magnetic Resonance

Corinne Rondeau-Mouro, Anne-Laure Rollet

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Materials Chemistry

Self-organization of gold nanoparticles capped with liquid crystalline azobenzene ligands: the effect of terminal groups on particle arrangements

Jun Yoshida, Nobuyuki Hara, Ran Kato

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Chemical Engineering and Industrial Chemistry

A Graph Theory-Based Algorithm for the Reduction of Atmospheric Chemical Mechanisms

Forwood Wiser, Siddhartha Sen, Zhizhao Wang, Julia Lee-Taylor, Kelley Barsanti, John Orlando, Daniel Westervelt, Daven Henze, Arlene Fiore, Alexander Berman, Reese Carter, V. Faye McNeill

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Biological and Medicinal Chemistry

dTAT1: An Unnatural Nucleoside Exhibiting Low Photocytotoxicity for Genetic Code Expansion

Chris Acquah, Sourav Seth, Chuang Feng, Steffen Jockusch, Liraz Levi, Nitza Falcón-Cruz, Lingjun Li, Carlos Crespo-Hernández

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Organic Chemistry

Synthesis of 1,3-bis-trifluoromethylated-(hetero)cyclohexane-2-carboxylates

Morgane Mando, Dylan Smith, Jan-Niklas Boyn, Alexander Grenning

367

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Theoretical and Computational Chemistry

Molecular deep learning at the edge of chemical space

Derek van Tilborg, Luke Rossen, Francesca Grisoni

876

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Nanoscience

Quantum Dot or Not? The Effect of Ligands on the Nature of Excitations in CdS Nanoparticles.

Eimear Madden, Martijn Zwijnenburg

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Theoretical and Computational Chemistry

Electron Spillover into Water Layers: A Quantum Leap in Understanding Capacitance Behavior

Lang Li, Thorben Eggert, Karsten Reuter, Nicolas G. Hörmann

219

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Chemical Engineering and Industrial Chemistry

Angstrofluidic Features of Water Confined in Micropores: Effect of Pore Size and Surface Functionality on Mapping of Equilibrium Isotherm Types

Steven William Rutherford

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Catalysis

Mechanistic Insight into the Photocatalytic Deoxygenation of N–O Bonds Using [Re(CO)3bpyCl] Photocatalyst

Zineb El Moqaouil, Marianne Kjellberg, Winfried Leibl, Thibault Cantat, Lucile Anthore-Dalion, Annamaria Quaranta, Emmanuel Nicolas

100

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Physical Chemistry

Cytochrome C Facilitates Binding Between Lipid Bilayers and Citrate-Coated Gold Nanoparticles in Coarse-Grained Simulations

Yinhan Wang, Rigoberto Hernandez

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Organic Chemistry

Effect of Chalcogen Interaction on the Structure of Methine-Bridged Trichalcogenophenes

Rio Nishimura, Ken-ichi Yamashita

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Physical Chemistry

Generation and UV-photolysis of N-methyleneformamide

Viktor Paczelt, Vladimir Drabkin, Daniel Kühn, André K. Eckhardt

129

Downloads

Organic Chemistry

Crown Ether-Cycloparaphenylene Hybrid Multimacrocycles: From Guest Binding to Biological Application Evaluation

Yaning Hu, Tong Li, Taotao Su, Wudi Shi, Yabing Yu, Beibei Li, Menghua Li, Qi Liu, Sheng Zhang, Yuan-Qing Xu, Di Wu, Youzhi Xu

242

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Organic Chemistry

Solid-State Photochemistry in Resonant Acoustic Mixers

Carolina Spula, Phil M. Preuß, Lars Borchardt, Sven Grätz

140

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Theoretical and Computational Chemistry

Tutorial Review on Modeling Nonstatistical Reactivity: an Example of Light and Heat in the Garratt–Braverman/[1,5]-H Shift of Ene-diallenes

Tomislav Rožić, Yuxuan Hou, Lea K. Northcote, Christian Marcus Pedersen, Gemma C. Solomon

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Theoretical and Computational Chemistry

Multiphoton Absorption Spectra of Channelrhodopsin-2 via Multiscale Simulation Methods

David Carrasco-Busturia, Mathieu Linares, Patrick Norman, Jógvan Magnus Haugaard Olsen

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Inorganic Chemistry

Structural Changes Induced by the Promoter Ga in Nanocrystalline ZnO Support Used in Methanol Catalysis

Jan Konrad Wied, Benjamin Mockenhaupt, Sebastian Mangelsen, Ulrich Schürmann, Lorenz Kienle, Malte Behrens, Jörn Schmedt auf der Günne

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Materials Science

Exploiting Supercooled Medium-Chain Lipids and Surfactant Combinations for Solid-Phase Dominant Nanostructured Lipid Carrier Production

Daniel Sedough-Abbasian, Jiaming Mu, Jerin George Joseph, Gavin Andrews, Sheiliza Carmali

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Organic Chemistry

The Synthesis of Cyclopropyl-Fused Tetrahydrofurans from Vinyl-cyclopropanes

Alexander J. Craig, Andrew P. Cording, Selena C. L. Gilmer, Jackson S. Henneveld, Sinan Gai, Owain H. Harker, Nigel T. Lucas, Bill C. Hawkins

232

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Theoretical and Computational Chemistry

Vertical Model for Polyimide Design Assisted by Knowledge-fused Large Language Models

Yu Zhang, Tongle Xu, Luling He, Weibin Ma, Xiong Li, Minjie Li, Guangrui Xu, Wei Lv, Peng Ding

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Theoretical and Computational Chemistry

Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials

Xuanyu Zhu, Francesco Paesani

177

Downloads

Analytical Chemistry

Improvement of Electrospray Ionization Response Linearity and Quantification in Dissolved Organic Matter using Synthetic Deuterated Internal Standards

Alexander J. Craig, Mustapha Adekomi Ganiyu, Lindon W. K. Moodie, Sofja Tshepelevitsh, Koit Herodes, Heike Simon, Thorsten Dittmar, Jeffrey A. Hawkes

101

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Organic Chemistry

Photocatalyst-free, visible-light-mediated copper catalysed S-arylation of sulfenamides with aryl thianthrenium salts

Hongyu Wang, Xiangyu Zhuang, Hao Li, Zhaoyu Feng

428

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Theoretical and Computational Chemistry

How repair proteins identify DNA damage in the nucleosome

Safwen Ghediri, Parvathy A. P. Sarma, Vinnarasi Saravanan, Corinne Abbadie, Ralf Blossey, Fabrizio Cleri

113

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Theoretical and Computational Chemistry

Structural Transformations within the Solvate Ionic Liquid [Li(Triglyme)][NTf2]: Implications for Self-Diffusion, Viscosity, and Ionic Conductivity

Jule Kristin Philipp, Lennart Kruse, Dietmar Paschek, Ralf Ludwig

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Energy

Results of IEA Bioenergy Task 34 Round Robin Study: Analysis of Biomass Liquefaction Oil Composition and Role of Sample Homogeneity on Measurements

Philip Bulsink, Leslie Nguyen, Murlidhar Gupta, François-Xavier Collard, Axel Funke, Jawad Jeaidi, Benjamin Bronson

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Theoretical and Computational Chemistry

Neural Mulliken Analysis: Molecular Graphs from Density Matrices for QSPR on Raw Quantum-Chemical Data

QEBSS: Quality Evaluation Based Simulation Selection for analysis of conformational ensembles and dynamics of multidomain proteins

Amanda Sandelin, Ricky Nencini, Ekrem Yasar, Satoshi Fudo, Vassilis Stratoulias, Tommi Kajander, Samuli Ollila

657

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Theoretical and Computational Chemistry

Leveraging Alchemical Free Energy Calculations with Accurate Protein Structure Prediction

Jenke Scheen, Francesco Rianjongdee, Hannah Bruce Macdonald, Richard Gowers, Seb Degorce, Adam Green, Conor Scully, Tom Duffy, Jen Howes, Charlotte Cordery, Alwin Bucher, Laksh Aithani, Jan Domański

986

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Organic Chemistry

Photoregulation of the Chiral Nematic Phase by Using a Hexa-Arylazopyrazole-Substituted Co(III) Complex

Hoan Quan Tran, Shinichiro Kawano, Jun Yoshida, Kentaro Tanaka, Bart Jan Ravoo

164

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Theoretical and Computational Chemistry

Time-Series Learning Based on Neural Ordinary Differential Equations for Nonadiabatic Molecular Dynamics Simulations

Haoyang Xu, Luxiang Zhu, Lei Niu, Feng Yan, Jin Wen, Meifang Zhu

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Organometallic Chemistry

Roadmap to the Synthesis of Nickel Bisoxazoline Aryl Halide Complexes

Brennan McManus, Phillip Farias, Veronica Carta, Ana Bahamonde

125

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Inorganic Chemistry

Solvent-Free Photochemical Formation of Cubane-type Ru Complexes from Organometallic Ionic Liquids with Cyanoborate Anions

Haruka Koshino, Zi Lang Goo, Sugimoto Kunihisa, Tomoyuki Mochida

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Organic Chemistry

Stereoretentive Radical Cross-Coupling

Jiawei Sun, Jiayan He, Luca Massaro, David Cagan, Jet Tsien, Yu Wang, Flynn Attard, Jillian Smith, Jason Lee, Yu Kawamata, Phil Baran

5,967

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Physical Chemistry

Modulating the Electronic Structure of Biphenyl Metalloporphyrins

Beenish Bashir, Andre Clayborne

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Theoretical and Computational Chemistry

Reaction Mechanism and Metal Selectivity of Human SAMHD1 Elucidated by QM/MM Calculations

Edina Rosta, Rong-Zhen Liao, Wen-Hao Deng, Harry Lewin

101

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Theoretical and Computational Chemistry

Adding the AMBER 14SB force field to the stochastic titration CpHMD method

João G. N. Sequeira, Adrian E. Roitberg, Miguel Machuqueiro

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Chemical Engineering and Industrial Chemistry

Tailings as a Source for Generating valuable Magnesium and Calcium Carbonates by Leaching and Carbonization

Volker Bächle, Chinmay Hegde, Andreas Voigt, Kai Sundmacher, Marco Gleiß

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Theoretical and Computational Chemistry

Coarse-Grained Simulations of Sulfanilamide and Hexachlorobenzene Mobility in Soil Organic Matter

Lorenz Dettmann, Oliver Kuehn, AShour Ahmed

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Organic Chemistry

Chiral catalysis-driven rotary molecular motors

Hua-Kui Liu, Benjamin M. W. Roberts, Stefan Borsley, Ralph W. Adams, George F. S. Whitehead, Avantika Hasija, David A. Leigh

391

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Theoretical and Computational Chemistry

Low-Data Machine Learning Models for Predicting Thermodynamic Properties of Solid-Solid Phase Transformations in Plastic Crystals

Tzu-Hsuan Chao, Alexander Foncerrada, Patrick J. Shamberger, Daniel P. Tabor

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Theoretical and Computational Chemistry

Stochastic-Chebyshev Expansion Approach for the Simulation of Linear Polariton Spectroscopy under the Collective Coupling Regime

Braden Weight, Pengfei Huo

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Organic Chemistry

Bio-Inspired Two-Phase Total Synthesis of Daphnepapytone A

Joan Pereira, Nicolas Casaretto, Gilles Frison, Bastien Nay

834

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Earth, Space, and Environmental Chemistry

An Isothermal Microcalorimeter with Integrated CO2 Sensor for Simultaneous Measurement of Microbial Heat Evolution and Mineralization

Shiyue Yang, Sven Paufler, Hauke Harms, Matthias Kästner, Anja Miltner, Thomas Maskow

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Physical Chemistry

Investigating the influence of internal electric field on electric dipole transitions (5D0 → 7F2 and 5D0 →7F4) in lithium-incorporated Eu-doped BiOF: Insights beyond the nanoscale

Dinesh Singh, Pankaj Poddar

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Physical Chemistry

Tracking the enzymatic activity of Hexokinase with 2D-IR spectroscopy

Till Stensitzki, Philip Gasse, Tibor Fuhrmann, Henrike Müller-Werkmeister

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Organic Chemistry

Host-Guest Interaction-Controlled Site-selective C–H Borylation of Aromatic Compounds

Haotian Su, Yoichiro Kuninobu

310

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Catalysis

Mn-Catalyzed Regioselective Alkene Hydrosilylation: from Mecha-nism Investigation

Ming-Yu CHEN, Antoine FROT, Anthony VIVIEN, Clément CAMP, Chloé THIEULEUX, Pierre-Adrien PAYARD, Marie-Eve L. PERRIN

114

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Analytical Chemistry

Characterizing the content and structure of AAV capsids by size exclusion chromatography and charge detection mass-spectrometry

Kanchan Pathak, Gustavo Perrotti, Stephen Rosa, Graham Robinett, Lance Kasper, James Xia, Carlos Escalante, Fabio Gomes

250

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Organic Chemistry

Structural Revisions of Macrocyclic Ellagitannin Dimers Bridged by Two Hexahydroxydiphenoyl Groups

Ryo Ohtsuka, Yosuke Matsuo, Yoshinori Saito, Koji Yamada, Takashi Tanaka, Fumika Yakushiji

354

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Catalysis

Active Sites Engineering through Palladium-Phosphorus Synergy for Heterogeneously-Catalyzed Alkoxycarbonylation Reactions

Arjun Neyyathala, Felix Jung, Claus Feldmann, Stephan A. Schunk, Schirin Hanf

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Theoretical and Computational Chemistry

Comparative Analysis of Quantum-Mechanical and standard Single-Structure Protein-Ligand Scoring Functions with MD-Based Free Energy Calculations

Mehran Jalaie, Jindřich Fanfrlík, Adam Pecina, Martin Lepšík, Jan Řezáč

308

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Organic Chemistry

Synthesis of 2-Acetylnoviosamine by Hydrogenolytic Cleavage of a Spirocyclopropane

Maruan D. Salim, Isabella Ferrara, Olivier Blacque, Karl Gademann

217

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Materials Chemistry

Steric Hindrance Engineering in Polymeric Metal Halides Enables Tunable and Multicolor Emission from Single Transition-Metals

Shun-Shun Li, Pengfei Cheng, Huaxin Liu, Juntao Li, Jianyong Liu, Junsheng Chen, Kaifeng Wu

123

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Analytical Chemistry

Interesting signals from (electro)chemical mass spectrometry: are they real? – Probably not. Chemical ionization can mislead electron ionization

Yu Qiao, Brian Seger

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Physical Chemistry

The effect of hydrostatic pressure on g-tensor and hyperfine coupling constants of nitroxide radical characterized by ab initio calculations

Susumu Takahashi, Ana Gurgenidze, Anna Krylov

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Organic Chemistry

The Spectrum from van der Waals to Donor–Acceptor Bonding

Daniela Rodrigues Silva, Lucas de Azevedo Santos, Matthijs Koning, Célia Fonseca Guerra, Trevor Hamlin

155

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Earth, Space, and Environmental Chemistry

Indoor Surface Emissions of Volatile Organic Compounds induced by Germicidal UV (222 & 254 nm) Illumination.

Sara Bjerre Sørensen, Kasper Kristensen

214

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Theoretical and Computational Chemistry

Comparing Massively-Multitask Regression Algorithms for Drug Discovery

Eric Martin, Xiang-Wei Zhu, Patrick Riley, Steven Kearnes, Ekaterina A Sosnina, Li Tian, Zijian Wang, Ying Wei, Thomas M Whitehead, Gareth J Conduit, Matthew D Segall

136

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Theoretical and Computational Chemistry

Automated Predictive Chemical Reaction Modelling applied to Gold(I) Catalysis

Raphaël Robidas, Claude Y. Legault

189

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Materials Chemistry

Evolution of Shape Anisotropy in Iron Oxides Nanocrystals: Biogenic Ligand Field, and Photocatalytic Efficiency under Tropical Sunlight

Lahur Mani Verma, Aejaz Ul Bashir, Pravin P. Ingole, Satyawati Sharma

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Theoretical and Computational Chemistry

Conformational Pruning via the Permutation Invariant Root Mean Square Deviation of Atomic Positions

Intermediate Knowledge Enhanced the Performance of N-Amide Coupling Yield Prediction Model

Chonghuan Zhang, Qianghua Lin, Chenxi Yang, Yaxian Kong, Zhunzhun Yu, Kuangbiao Liao

557

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Inorganic Chemistry

Regioselective Access to B-N Lewis Pair-Functionalized Anthracenes: Mechanistic Studies and Optoelectronic Properties

Jingyao Zuo, Roger Lalancette, Demyan Prokopchuk, Frieder Jaekle

390

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Inorganic Chemistry

Metal ɑ-helix peptide frameworks

Ronnie Richardson-Matthews, Kateryna Velko, Bitan Bhunia, Sabari Ghosh, Julia Oktawiec, Joseph Brunzelle, Viet Thuc Dang, Andy Nguyen

227

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Theoretical and Computational Chemistry

Nuclear quantum effects and the Grotthuss mechanism dictate the pH of liquid water

Saswata Dasgupta, Giuseppe Cassone, Francesco Paesani

1,214

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Catalysis

A computational study to assess the influence of elastic strains on the catalytic activity of Au surfaces for the HER and ORR including the effect of coverage

Diego Schaefer-Dalmau, Carmen Martínez-Alonso, Javier LLorca, Valentin Vassilev-Galindo

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Theoretical and Computational Chemistry

Cation–π Interactions in Biomolecular Contexts Studied by Neutron Scattering and Molecular Dynamics: A Case Study of the Tetramethylammonium Cation

Matej Cervenka, Brennon Shanks, Philip Mason, Pavel Jungwirth

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Organic Chemistry

A convergent approach to resorcinolic macrolides to expand structural diversity

Jesus Madrigal Lombera, Xi Feng, Xiaokun Shu, Ian Seiple

175

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Materials Science

Direct Recycling of All-Solid-State Batteries with a Halide Solid Electrolyte via Water-based Separation: Interactions of Electrode Materials in Aqueous Li3InCl6 Solutions

Martine Jacob, Harol Moreno Fernández, Aaron Haben, Aamir Iqbal Waidha, Simay Özel, Jan Philipp Hofmann, Ralf Kautenburger, Oliver Clemens, Kerstin Wissel

170

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Physical Chemistry

Explaining the Broad Raman Peak for Alkynes Solvated in Triethylamine

Anagha Aneesh, Kristina Streu, Clyde Daly

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Materials Chemistry

TUB41: A Robust MOF for Industrial Gas Separation

Robert Oestreich, Marcus Fetzer, Andreas Schreiber, Alexander Knebel, Markus Suta, Christoph Janiak, Gündoğ Yücesan

230

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Materials Chemistry

Foam-to-Adhesive Recycling of Self-Blown Non-Isocyanate Polyurethane Foams Facilitated by Integration of Disulfide Exchangeable Bonds and Moisture

Victor Lechuga-Islas, Emeline Gillissen, Maxime Bourguignon, Bruno Grignard, Christophe Detrembleur

115

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Physical Chemistry

Stable Ferrocenium Molecular Wires

Linlin Hou, Varshini Kumar, Munirah Alsaqer, Adam Larbi, Abdalghani Daaoub, Amit Sil, Stephen Moggach, Sara Sangtarash, Richard Nichols, Hatef Sadeghi, Paul Low, Andrea Vezzoli

169

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Materials Science

Solid-state formation reactions of (Ba,Ca)(Zr,Ti)O3 piezoceramics

Anna Margarethe Paulik, Sylvia Kunz, Marc Widenmeyer, Oliver Clemens, Anke Weidenkaff, Jurij Koruza

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Organic Chemistry

Asymmetric Intramolecular Oxa-Michael Addition of ε- and ζ-Hydroxy-α,β-Unsaturated Esters Enabled by Chiral Crown Ether-Coordinated Potassium Base Catalysts

Takatoki Mizuno, Taro Udagawa, Masahiro Sai

182

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Catalysis

Selective semi-hydrogenation of acetylene using a single-atom cobalt on carbon nitride photocatalyst with water as a proton source

Anna Fortunato, Daniele Perilli, Alexandru Dron, Verónica Celorrio, Goran Dražić, Luka Ðorđević, Laura Calvillo, Cristiana Di Valentin, Francesca Arcudi

106

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Organic Chemistry

Enantio- and Diastereoselective Cyclopropanation of CF3-imidoyl sulfoxonium ylides Catalyzed by Chiral-at-Metal Rh(III) Complex

Shi-Wu Li, Jixin Pian, Zhifei Zhao

202

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Inorganic Chemistry

Expanding the TIESST Toolbox: Inner Metal Ion Effects and Doping Influence in 2D Hofmann Spin Crossover Systems

Bhart Kumar, Dibya Jyoti Mondal, Ranjan Kharel, Sanjit Konar

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Agriculture and Food Chemistry

Comparative Analysis of the Chemical Composition and Cytotoxic Activity of Broccoli By-products as a Source of Bioactive Compounds

Araceli Guerrero-Alonso, Leticia González-Maya, Jessica Nayelli Sánchez-Carranza, Alberto Marbán-González, Silvia Marquina Bahena, Laura Alvarez, Mayra Antunez-Mojica

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Polymer Science

Enhanced Interfacial Bonding of Branched Polymers

Yawei Gao, Ajay Jayswal, Jan Michael Carrillo, Joshua T. Damron, Logan T. Kearney, Christopher Bowland, Zeyang Yu, Michael D. Toomey, Bobby G. Sumpter, Amit K Naskar

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Biological and Medicinal Chemistry

A novel photoaﬃnity probe for analysing the phosphatdylinositol 5-phosphate interactome

Glen Brodie, Ahmed Sayed, Sarah Kreuz, Wolfgang Fischle, Stuart Conway

140

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Materials Chemistry

Quantum Interference in a Molecular Analog of the Crystalline Silicon Unit Cell

Matthew Hight, Ashley Pimentel, Timothy Siu, Joshua Wong, Jennifer Nguyen, Veronica Carta, Timothy Su

105

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Materials Chemistry

Stabilisation and functional enhancement of a metal-organic framework purinate-glass composite

Celia Castillo-Blas, Ashleigh Chester, Yujun Rong, Bethan Turner, Georgina P. Robertson, Ayano Kono, Philip A Chater, Lauren McHugh, David A. Keen, Thomas D. Bennett

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Organic Chemistry

Concise Total Synthesis of the Cage-Like Sesquiterpenoid (+)-Daphnepapytone A

Elijah C. Gonzalez, Isabel de la Torre Roehl, Brian M. Stoltz

698

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Organic Chemistry

Intramolecular Rhodium Catalyzed Sigmatropic Rearrangement of Diazo-Derived Oxo-nium and Sulfonium Ylides: A Versatile Approach for the Synthesis of Functionalized Chromenes and Thiochromenes

Kajal B. Meher, Onkar S. Bankar, Hrishik Mukherjee, Dr. Ramakrishna G. Bhat

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Materials Science

Towards the development of supramolecular self-associating amphiphiles as antibiofilm agents against Pseudomonas aeruginosa and Candida albicans biofilms

Kira Hilton, Hendrik Steyn, Kusasalethu Luthuli, Matthew Rice, Bree Streather, Esther Sweeney, Lisa White, Findley Morgan, Jennifer Rankin, Jennifer Baker, Charlotte Bennett, Hollie Wilson, Perry Hailey, Michelle Garrett, Jose Ortega-Roldan, J. Mark Sutton, Charlotte Hind, Carolina Pohl, Jennifer Hiscock

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Organic Chemistry

Ruthenium Catalyzed Tunable Reactivity of Acceptor-Acceptor DIPOL with Different Thioether Derivatives: Access to Bench Stable Sulfonium Ylides and Alkoxy Pyrazoles

Onkar S. Bankar, Chhabi Pal, Bhavya ,, Abhijeet S. Sabale, Dr. Ramakrishna G. Bhat

116

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Biological and Medicinal Chemistry

Abiotic Transcription Factors by Strategic Insertion of Non-Proteinogenic Amino Acids

Omer Harel, Ferran Nadal-Bufi, Raj Nithun, Yumi Minyi Yao, Ariel Afek, Marc Vendrell, Muhammad Jbara

179

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Theoretical and Computational Chemistry

ArchOnML; an open-source python package for machine-learning assisted molecular design

Organic Cage Rotaxanes

Zarik Yusaf, Benjamin Egleston, Gokay Avci, Kim Jelfs, James Lewis, Rebecca Greenaway

261

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Chemical Education

Streamlining Coding Assignments and Grading on the Cloud: A Preconfigured JupyterHub Image for Chemistry Education

Lechen Dong, Fang Liu

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Materials Science

Temperature-Regulated Gating Enables Gas Separations in Ultramicroporous Aluminum Formate, ALF

Hayden Evans, Taner Yildirim, Gavin McCarver, Thuc Mai, Yongqiang Cheng, Zeyu Deng, Ryan Klein, Dan Zhao, Pieremanuele Canepa, Angela Hight Walker, Anthony Cheetham, Craig Brown

119

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Physical Chemistry

Hydrogen scrambling and high propensity for multiple neutral emissions from 1,3-butadiene dication

Pooja Kumari, C.P. Safvan, Aakash Dixit, Jatin Yadav, Dariusz G. Piekarski, Jyoti Rajput

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Biological and Medicinal Chemistry

Organocatalytic switches of OGG1 control ultrafast abasic site incision through compound pKa

Mario Kehler, Kaixin Zhou, Aurino Kemas, Alicia del Prado, Emma Scaletti Hutchinson, Elinor Hesslefors Nairn, Marek Varga, Yvonne Plattner, Yi Zong, Oryn Purewal-Sidhu, James Haslam, Elisee Wiita, Heather Gildie, Karolina Singerova, Zuzanna Szaruga, Ingrid Almlöf, Femke Hormann, Kang-Cheng Liu, Olov Wallner, Florian Ortis, Evert Homan, Opher Gileadi, Sean Rudd, Pål Stenmark, Miguel de Vega, Thomas Helleday, Nicholas D'Arcy-Evans, Volker Lauschke, Maurice Michel

111

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Analytical Chemistry

HyperXtract: Strategic Platform for Optimizing High-Bandwidth Nanopore Data Extraction Performance

Katherine Gussenhoven, Dhanush Amarasekara, Jugal Saharia, Y.M. Nuwan D.Y. Bandara

113

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Catalysis

Excited-State Palladium-Catalyzed Radical Allylic Alkylation: Rap-id Access to C2-Allyl Carbohydrates

Wang Yao, Jaclyn Mauro, Yue Fu, Hang Chen, Peng Liu, Ming-Yu Ngai

329

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Theoretical and Computational Chemistry

mineMS2: Annotation of spectral libraries with exact fragmentation patterns

Alexis Delabrière, Coline Gianfrotta, Sylvain Dechaumet, Annelaure Damont, Thaïs Hautbergue, Pierrick Roger, Emilien L. Jamin, Olivier Puel, Christophe Junot, François Fenaille, Etienne A. Thévenot

160

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Organic Chemistry

Copper(I)-Catalyzed Asymmetric Intermolecular [3+2] Cycloaddition of Azomethine Ylides with Isatin-derived Trifluoromethyl Acrylates

Shi-Wu Li, Xiaoying Cao, Zhifei Zhao, Jixing Zhao

137

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Theoretical and Computational Chemistry

A combined density functional and coupled-cluster theory study on correlation-bound anions of perfluorinated compounds

Charlotte Titeca, Garrette Pauley Paran, Frank De Proft, Thomas-Christian Jagau

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Polymer Science

Catalyst-free Dynamic Covalent Knoevenagel/Hydrazide Condensa-tion for Polyacylhydrazones and Covalent Adaptable Networks

Pengyun Li, Jingwen Zhang, Zhiqiang Wang, Chong Li, Huiping Wu, Mengying Lei, Ge Yan, He Tian, Ruirui Gu, Da-Hui Qu

178

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Theoretical and Computational Chemistry

Comparison of PubChem Compound and Aurora Fine Chemical Large-Scale Chemistry Databases

Sergey Trepalin, Pavel Komarov, Andrey Knizhnik, Alexander Sinitsa, Denis Shirabaykin, Boris Potapkin

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Materials Science

Enhancing Thermal Conductivity and Flame Resistance of Carbon Fiber Composites using CNT-infused Multiphase Graphene Resins

Yogin Patel, Pei Huan Sun, Bryan Llumiquinga, Nandi Bao, Adrien Duran, Charm Nicholas, Rituparna Mohanty, Nare Cho, Stephen Tse, Jonathan Singer

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Biological and Medicinal Chemistry

Structural Insights into the Catalytic Mechanism of cis-Eunicellane Cyclase AriE

Fang-Ru Li, Qian Yang, Jingyi He, Xinru Sun, Xingming Pan, Hui-Min Xu, Jeffrey D. Rudolf, Liao-Bin Dong

102

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Organic Chemistry

Chloride Selective, Non-protonophoric Ion Transport with Macrocyclic Halogen Bonding Anionophores

Martin Flerin, Fernanda Duarte, Matthew Langton

157

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Energy

A halogen-ion battery made with a metal-organic framework

Shiraz Ahmed Siddiqui, Alexander Prado-Roller, Hidetsugu Shiozawa

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Biological and Medicinal Chemistry

Computational Design and Cellular Synthesis of Two Protein Topological Isoforms: Solomon Link vs Three-Twist Knot

Wen-Hao Wu, Lianjie Xu, Hua Xu, Xiao-Dong Su, Wen-Bin Zhang

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Theoretical and Computational Chemistry

Cooperative Free Energy: Induced Protein–Protein Interactions and Cooperative Solvation in Ternary Complexes

Shu-Yu Chen, Riccardo Solazzo, Marianne Fouché, Hans-Jörg Roth, Birger Dittrich, Sereina Riniker

188

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Biological and Medicinal Chemistry

tRNA-Deacylase Directed Discovery of Biosynthetic Pathways

Douglas Millar, Jorge Marchand, Helena Roberts-Mataric, Tavis Chen, Calvin Hu, Jason Fang, Shannon Millar, Elizabeth Stone, Jeffrey Pelton, Max Sosa, Michelle Chang

154

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Theoretical and Computational Chemistry

Graph neural networks to predict atomic transition charges and exciton couplings in organic semiconductors

Geoffrey Weal, Maryam Nurhuda, Justin Hodgkiss, Paul Hume, Daniel Packwood

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Materials Science

Monitoring Confined Inorganic-Polyepoxy-Inorganic Adhesive Interfacial Changes during Curing at Various Environmental Conditions

Roberto Andresen Eguiluz, Jeffrey Scott, Kai Kristiansen, Howard Dobbs, Thomas Cristiani, George Degen, Szu-Ying Chen, Jacob Israelachvili

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Chemical Engineering and Industrial Chemistry

The key to reducing steel emissions may be using aluminum instead

Samuel Faucher, Steven Davis, Ian McKay

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Catalysis

Transformation of pseudocapacitance at rate-determining step reveals the onset potential for oxygen evolution reaction at the Pt surface

Maurya Gyanprakash, S Ramanathan, Raj Ganesh Pala

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Organic Chemistry

Extensive Studies on the Synthesis and Characterization of π-Arene Chromium Complexes

Clemens Maurer, Ruben Fleischer, Anup Mandal, Kavin Raj Kumar Chandramohan, Fabian Christophe Herpell, Christopher Heinz Köhler, Defne Fatma Cetin, Gregor Schnakenburg, Ala Bunescu

215

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Physical Chemistry

Electrochemically-assisted Low Power Density Laser Writing on Stainless Steel via Enrichment of Chromium Oxides

Zechariah Pfaffenberger, Lianlian Liu, Tae Kyong John Kim, Lydia Kisley

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Catalysis

Co-Intelligent Design of Catalysis Research with Large Language Models: Hype or Reality?

Fluoride Ion Transport and Phase Evolution in the Cathode Material LaSrMnO4 within All-Solid-State Fluoride Ion Batteries

Vanita Vanita, Gabriele Mezzadra, Cristina Tealdi, Oliver Clemens

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Polymer Science

Uncertainty Quantification in Machine Learning for Polymer Properties: A Benchmark Study

Hao Tang, Tianle Yue, Ying Li

529

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Energy

Unveiling Chemomechanical Degradation in Aqueous Batteries with Online Acoustic Emission Sensing

Inti Espinoza Ramos, Ziyin Guo, Rebecca Clulow, Boyang Su, Qi Zhao, Frederik Holm Gjørup, Annika Ahlberg Tidblad, Leiting Zhang

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Biological and Medicinal Chemistry

Intrinsic Visible Emission of Amyloid-β Oligomers: A Potential Tool for Early Alzheimer’s Diagnosis

Mercedes Novo, Sara Illodo, Jesús Seijas, Stella Hernández, Flor Rodríguez-Prieto, Wajih Al-Soufi

110

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Theoretical and Computational Chemistry

Photoemission Spectroscopy of Organic Molecules Using Plane-Wave/Pseudopotential Density Functional Theory and Machine Learning: A Comprehensive and Predictive Computational Protocol for Isolated Molecules, Molecular Aggregates and Organic Thin Films

Francesco Porcelli, Emanuela Colasante, Francesco Filippone, Giuseppe Mattioli

271

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Theoretical and Computational Chemistry

Computational material science has a data problem

Exploring Vinylidene/Acetylene Isomerization by Photoelectron Spectroscopy of Vibrationally Excited Vinylidene Anions

Martin DeWitt, Dongzheng Yang, Jascha A. Lau, Korina Vlahos, Hua Guo, Daniel M. Neumark

199

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Biological and Medicinal Chemistry

Mapping the Distribution and Affinities of Ligand Interaction Sites on Human Serum Albumin

Asuka Orr, Agbo-oma Uwakweh, Xun Li, Ahmad Karanji, Stephen Hoag, Daniel Deredge, Alexander MacKerell

217

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Chemical Engineering and Industrial Chemistry

Temporal and Spatial Variations in Anaerobic Microbiomes from Different Inoculum Sources for CO Conversion in a Thermophilic Trickle Bed Reactor

Rowayda Ali, Lars Yde, Muhammad Tahir Ashraf

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Theoretical and Computational Chemistry

ECTS: An ultra-fast diffusion model for exploring chemical reactions with equivariant consistency

Mingyuan Xu, Bowen Li, Zhaojia Dong, Pavlo Dral, Tong Zhu, Hongming Chen

228

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Catalysis

Environmental Control of Regio-/Stereoselectivity Across Mechanistically Similar Transformations

Anushka Asurumunige, Doris Itubo, Kerry Gilmore

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Organic Chemistry

Sustainable and Scalable Amidations in Water Using Continuous Slurry-Flow Technology

Sri Hari Anandhi Rajendran, Sabrina Kogler, Philipp Kögl, Wilfried M. Braje, Sándor B. Ötvös, C. Oliver Kappe

200

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Organometallic Chemistry

Di- and trivalent Bis(stannolediides) of Dysprosium and Terbium: A novel class of High-Performance Single Molecule Magnets

Peter W. Roesky, Xiaofei Sun, Alexander Hinz, Stefanie Maier, Da Jin, Masaichi Saito, Sören Schlittenhardt, Mario Ruben

281

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Organic Chemistry

A Butterfly-like Fluorescent Tracker for Dynamic Polymers

Shudong Zheng, Da-Hui Qu, He Tian, Qi Zhang

209

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Organic Chemistry

Late-Stage Heteroarene Alkylation via Minisci Reaction with Gaseous Alkanes Enabled by Hydrogen Atom Transfer in Flow

Prakash Chandra Tiwari, Antonio Pulcinella, Emil Hodzic, Timothy Noel

890

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Organic Chemistry

Next-Level Bioorthogonal Bond-Cleavage Through Intramolecular Control of Click-To-Release Chemistry

Walter Kuba, Andrea Schiefer, Andreas Löffler, Nicole Houszka, Sebastian Schnöll, Markus Staudt, Tori Demuth, Barbara Sohr, Maximilian Haider, Rainer Kohler, Ralph Weissleder, Dennis Svatunek, Jonathan Carlson, Hannes Mikula

495

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Nanoscience

Hard-wired Solid-state Micropore Bioelectronic Metal-Protein-Metal Devices

Sudipta Bera, Eran Mishuk, Sigal Keshet, Sharon Garusi, Leonid Tunik, Israel Pecht, Ayelet Vilan, Mordechai Sheves, David Cahen

107

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Inorganic Chemistry

Dynamic Clustering of Aqueous Ti(IV) Cations

Lijing Fan, Fan Wu, Yang Lu, Yanxin Chen, Yi-Fan Huang, Pengxin Liu

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Organic Chemistry

A Digital Tool for Liquid-Liquid Extraction Process Design

George Karageorgis, Simone Tomasi, Elliot Farrar, Maxime Tarrago, Tabassum Malik

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Theoretical and Computational Chemistry

Reactive Quantum-Mechanical Molecular Dynamics Simulations to Reveal Mechanisms of Enzyme Catalysis

Rae Ann Corrigan Grove, Michael A. Moxley, Christian F. A. Negre, Marc J. Cawkwell, Anders M. N. Niklasson, Susan M. Mniszewski, Nathan Smith, Kevin Prososki, Mark A. Wilson, Michael E. Wall

254

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Chemical Education

Mentoring doctoral students in the chemical sciences

Rosaria Ciriminna, Cristina Della Pina, Rafael Luque, Mario Pagliaro

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Materials Science

Quaternary ammonium-functionalized carbon nanotubes/alginate nanocomposite hydrogels support myoblast growth and differentiation

Ludovica Ceroni, Tianqi Feng, Laura Calvillo, Stefano Casalini, Patrick van Rijn, Enzo Menna

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Chemical Education

Altmetrics in Chemistry: Alternative Metrics for Research Impact in Chemistry

Rosaria Ciriminna, Cristina Della Pina, Rafael Luque, Mario Pagliaro

305

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Catalysis

Durability and Degradation Analysis of CoFe2O4 Supported on Carbon Nitride Composites for Alkaline Oxygen Evolution Reaction

Sankeerthana Bellamkonda, Mohamed Mamlouk

107

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Catalysis

Strategic Design of Tri-Metallic Structure Electrocatalysts for Prompting Enhanced Charge Transfer Effects in the Electrochemical Reduction of CO2

Ian Brewis, Sankeerthana Bellamkonda, Venkateswara Rao Gedela, Rana Faisal Shahzad, Abdesslem Jedidi, Shahid Rasul

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Theoretical and Computational Chemistry

Conformal Selection for Efficient and Accurate Compound Screening in Drug Discovery

Tian Bai, Peng Tang, Yuting Xu, Vladimir Svetnik, Bingjia Yang, Abbas Khalili, Xiang Yu, Archer Yang

313

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Earth, Space, and Environmental Chemistry

Viscosity and phase state of wildfire smoke particles in the stratosphere from pyrocumulonimbus events: an initial assessment

Mei Fei Zeng, Andreas Zuend, Nealan G. A. Gerrebos, Pengfei Yu, Gregory P. Schill, Daniel M. Murphy, Allan K. Bertram

325

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Materials Science

Droplet deformation in steady fluidic flows enables robust, accessible, high-throughput surface tension measurements

Evyatar Shaulsky, Sabrina Marnoto, Avi J. Patel, Sara M. Hashmi

141

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Materials Science

DeepDeg: Forecasting and explaining degradation in novel photovoltaics

Felipe Oviedo, David S. Hayden, Thomas Heumeuller, Jonas Wortmann, Jose Dario Perea, Richa Naik, Hansong Xue, Juan Lavista, John Fisher III, Christoph J Brabec, Tonio Buonassisi

1,434

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Physical Chemistry

Nonadiabatic Dynamics of Intersystem Crossings with the Symmetrical Quasi-Classical Dynamics Method Based on the Meyer--Miller Mapping Hamiltonian

Haiyi Huang, Jiawei Peng, Zhenggang Lan, Deping Hu, Ya-Jun Liu

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Materials Science

Silicon Negative Electrodes for Lithium-Ion Batteries: Challenges, Advances, and Future Prospects

Pin-Yi Zhao, Shengbo Zhang, Chengkai Yang, Kwang-Leong Choy, Yongyi Song, Shudong Zhang

254

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Materials Chemistry

Colloidal Crystallization of Virus-Like Particles with Polycations

Bettina Tran, Tim Keys, Milad Radiom, Stefan Salentinig

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Chemical Engineering and Industrial Chemistry

Innovative home compostable heat sealable coating by modified starch for paper-based flexible packaging

AZADEH SADEGHI, Abdellah Ajji, Amir Saffar

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Organic Chemistry

Difluoro(methoxy)methyl is a Neglected Group for Medicinal Chemistry – Revival via CF2OMe Containing Amines

Мykhailo Pashko, Dmitriy Granat, Dmytro Leha, Yurii Yagupolskii, Dmytro Volochnyuk, Serhiy Ryabukhin

192

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Organic Chemistry

Two-Phase Oxidation of Sulfoxonium Ylides with Oxone: A Green Route to the Synthesis of α-Keto Aldehydes.

Improvement of Formamidinium-based Ruddlesden–Popper Perovskite Solar Cells by Combined Co-Additives and Treatment Engineering Strategies

Min Liu, Daming Zheng, Karol Vegso, Peter Siffalovic, Thierry Pauporté

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Organometallic Chemistry

Unlocking a Ferrocenium Superoxidizer with the Perfluorinated Cp* Ligand

Robin Sievers, Nico G. Kub, Tim-Niclas Streit, Marc Reimann, Günther Thiele, Martin Kaupp, Moritz Malischewski

214

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Organic Chemistry

Scalable DOS-like Strategy to the δ-Amino Acids via Petasis/Cross Metathesis Reactions Sequence

Мaksym Herasymchuk, Anastasiia Fedinchyk, Kostiantyn Melnykov, Eugeniy Ostapchuk, Tetiana Druzhenko, Dmytro Volochnyuk, Serhiy Ryabukhin

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Organic Chemistry

Conversion of Simple Alkenes into 1H-1,2,3-Triazolium Salts by Oxidative Cycloaddition and Subsequent Dehydrogenation

Kazuhito Yamakawa, Yuki Obara, Yosuke Sumiya, Tianzi Wang, Shoki Ogata, Ryosuke Haraguchi

100

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Theoretical and Computational Chemistry

Impact of Solvent Polarity on the Photoinduced Dynamics of a Push-Pull Molecular Motor

Davide Accomasso, Dominika Makoś

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Theoretical and Computational Chemistry

DNCS 1.0 - Enhanced Conformational Sampling using Digital Nets Conformational Sampling

Abraham Rebairo J., Sam Paul D, Satheeshkumar S, Stephen A

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Physical Chemistry

Supramolecular complexes of PNIPAAM-co-MA and imogolite to obtain thermo-responsive clay nanotubes

Claire Hotton, Lorenzo Lisuzzo, Giuseppe Cavallaro, Erwan Paineau, Thomas Bizien, Giuseppe Lazzara

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Materials Science

Solid State Synthesis of Enzyme and Hydrogen-bonded Organic Framework Biocomposites

Michael Hafner, Natalija Pantalon Juraj, Kate Flint, Helmar Wiltsche, Heinz Amenitsch, Christian Doonan, Krunoslav Užarević, Francesco Carraro

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Organic Chemistry

Small Molecule Activation by Metallylenes and Their Follow-up Reactions

Eveline Tiekink, Matthijs Kragtwijk, Trevor Hamlin

203

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Organic Chemistry

Access to N-Monofluoromethylated (Thio)Carbamates, Formamides, Alkynamides and Related Derivatives

Filip Zivkovic, Fritz Bahns, Che-Ming Hsu, Franziska Schoenebeck

262

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Nanoscience

Antibacterial Activity of Textiles Functionalized with SilverSil

Giovanna Li Petri, Serena Facchiano, Valentina Trovato, Claudia Vineis, Giuseppe Rosace, Mario Pagliaro, Rosaria Ciriminna

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Organic Chemistry

Cobalt-Catalyzed Regio-, Diastereo-, and Enantioselective Reductive Coupling of Internal Alkynes with Cyclobutenes

Mamata Maiti, Subha Roy, Biplab Maji

330

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Chemical Engineering and Industrial Chemistry

Harnessing Electric Fields for Rare Earth Element Recovery: A Computational Study of Electromigration and Flow Dynamics Using Dilute Feedstock

Zirui Mao, Zhijie Xu, Yang Huang, Giovanna Ricchiuti, Bruce Palmer, Pauline G. Simonnin, Vijayakumar Murugesan, Grant E Johnson, Jaehun Chun, Venkateshkumar Prabhakaran

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Earth, Space, and Environmental Chemistry

Crude Oil Price Prediction Using Machine Learning LSTM.

Etinosa Osaro, Samuel Salufu, Rita Onolemhemhen

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Catalysis

Electro-Inductive Effects Control the Yield and Stereoselectivity of Brønsted Acid Catalyzed Reactions

Jisuk Bang, Seung Hyun Lee, Jun-Hyeong Kim, Johannes Westphäling, Mu-Hyun Baik

134

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Physical Chemistry

Optimizing TEMPO-Functionalized Surfaces: Unraveling the Impact of Diazotization Conditions on Immobilization Efficiency

Elie Bou Rahhal, Talia Bsaibess, Olivier Alévêque, Eric Levillain, Marylène Dias, Christelle Gautier

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Catalysis

Cysteine Quantum Dots Nano-photocatalyst mediated Newman Kwart Rearrangement under Ambient Conditions

Komal Jaiswal, Madhusmita Mahanta, Mrinmoy De

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