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Fast Dynamic Synthesis of MIL-68(In) Thin Films in High Optical Quality for Optical Cavity Sensing

Bahram Hosseini Monjezi, Salih Okur, René Limbach, Abhinav Chandresh, Kaushik Sen, Tawheed Hashem, Matthias Schwotzer, Lothar Wondraczek, Christof Wöll, Alexander Knebel

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Materials Chemistry

Quest for a Rational Molecular Design of Alkyl–Distyrylbenzene Liquid by Substitution Pattern Modulation

Xiao Zheng, Kazuhiko Nagura, Tomohisa Takaya, Kenjiro Hashi, Takashi Nakanishi

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Organic Chemistry

Copper-Catalyzed C(3+1) Copolymerization of Propargyl Carbonates and Aryldiazomethanes

Hao-Ze Su, Bin Wu, Jianbo Wang, Rong Zhu

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Biological and Medicinal Chemistry

Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir (Xocova) Compared with Its Initial Screening Hit

Chiduru Watanabe, Shigenori Tanaka, Yoshio Okiyama, Hitomi Yuki, Tatsuya Ohyama, Kikuko Kamisaka, Daisuke Takaya, Kaori Fukuzawa, Teruki Honma

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Inorganic Chemistry

A Nucleophilic Tin(II) Cation Salt

Chaopeng Hu, Liu Leo Liu

204

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Nanoscience

Angstrom-confined electrochemical synthesis of non van der Waals 2D metal oxides

Dali Ji, Yunah Lee, Yuta Nishina, Kazuhide Kamiya, Rahman Daiyan, Xinyue Wen, Dewei Chu, Masamichi Yoshimura, Priyank Kumar, Gwan-Hyoung Lee, Rakesh Joshi, Tobias Foller

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Polymer Science

Electrochemically Triggered Hole-catalytic Reaction at a Polymer Chain

Rumi Izumiya, Mahito Atobe, Naoki Shida

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Organic Chemistry

Fast, Low cost, and facile phenothiazine radical based photoinduced sensors for rapid detection of chloroform and chlorinated solvents in liquid and gas phases†

MOHAMED MAGDY HASSAN DESOKY

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Analytical Chemistry

Basic principle of soft ionization mass spectrometry and development of ion source

Basic principle from electrospray ionization to soft ionization mass spectrometry and development of ion source: part Ⅱ

Jiehong Luo

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Biological and Medicinal Chemistry

To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough

Mary Pitman, David Hahn, Gary Tresadern, David Mobley

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Theoretical and Computational Chemistry

Accelerated Entropic Path Sampling Elucidates Entropic Effects in Mediating the Ambimodal Selectivity of NgnD-Catalyzed Diels–Alder Reaction

Wook Shin, Xinchun Ran, Xin Wang, Zhongyue Yang

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Materials Chemistry

CO and CO2 Adsorption Mechanism in Fe(pz)[Pt(CN)4] Probed by Neutron Scattering and Density-Functional Theory Calculations

Ángel Fernández-Blanco, Lucía Piñeiro-López, Mónica Jiménez-Ruiz, José Antonio Real, José Sanchez Costa, Roberta Poloni, Alberto Rodriguez Velamazan

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Organic Chemistry

Nitrogen atom insertion into indenes to access isoquinolines

Patrick Finkelstein, Julia Reisenbauer, Ori Green, Bence Botlik, Andri Florin, Bill Morandi

252

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Theoretical and Computational Chemistry

DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling

Anupam Ojha, Saumya Thakur, Surl-Hee Ahn, Rommie Amaro

443

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Theoretical and Computational Chemistry

Convergence in Determining Enzyme Functional Descriptors across Kemp Eliminase Variants

Yaoyukun Jiang, Sebastian L. Stull, Qianzhen Shao, Zhongyue Yang

159

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Analytical Chemistry

Wood from Angiosperms and Gymnosperms Shows Distinctive Lignin Peaks in Direct Analysis in Real Time (DART) Mass Spectra

Robert Cody, Edgard Espinoza, Erin Price, Pamela McClure

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Catalysis

Breaking bonds and breaking rules: [(iPr3P)Ni]5H4 as the key intermediate in cooperative C-H activation and carbon atom abstraction from alkenes and catalytic stereospecific dimerization of norbornene

Junyang Liu, Manar Shoshani, Kethya Sum, Samuel Johnson

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Analytical Chemistry

Expanding Orbitrap collision cross section measurements to native protein applications through kinetic energy and signal decay analysis

Virginia K. James, James D. Sanders, Kyle L Fort, Konstantin Aizikov, Dmitry Grinfeld, Alexander Makarov, Jennifer S. Brodbelt

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Catalysis

Iridium(III) Polypyridine Artificial Metalloenzymes with Tunable Photophysical Properties: a New Platform for Visible Light Photocatalysis in Aqueous Solution

Bringqing Liu, Yasmine S. Zubi, Jared C. Lewis

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Polymer Science

Effect of Polymer Composition and Morphology on Mechanochemical Activation in Nanostructured Triblock Copolymers

Zijian Huo, Swati Arora, Victoria Kong, Brandon Myrga, Antonia Statt, Jennifer Laaser

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Catalysis

FeNC Oxygen Reduction Electrocatalyst with High Utilisation Penta-coordinated sites

Jesus Barrio, Angus Pedersen, Saurav Ch. Sarma, Alexander Bagger, Mengjun Gong, Silvia Favero, Chang-Xin Zhao, Ricardo Garcia-Serres, Alain You Li, Qiang Zhang, Frédéric Jaouen, Frédéric Maillard, Anthony Kucernak, Ifan E. L. Stephens, Magda Titirici

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Organic Chemistry

Rapid Planning and Analysis of High-Throughput Experiment Arrays for Reaction Discovery

Babak Mahjour, Rui Zhang, Yuning Shen, Andrew McGrath, Ruheng Zhao, Osama G. Mohamed, Yingfu Lin, Zirong Zhang, James L. Douthwaite, Ashootosh Tripathi, Tim Cernak

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Theoretical and Computational Chemistry

Do machines dream of atoms? Crippen's logP as a quantitative molecular benchmark for explainable AI heatmaps

Maria H. Rasmussen, Diana S. Christensen, Jan H. Jensen

938

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Organometallic Chemistry

Fluorescent Organometallic Dyads and Triads: Establishing spatial Relationships

Herbert Plenio, Yoshinao Shinozaki, Stepan Popov

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Catalysis

Nitrate electrochemical reduction to ammonia on Cu2O catalysts

Dimitra Anastasiadou, Yvette van Beek, Wei Chen, Tim Wissink, Alexander Parastaev, Emiel Hensen, Marta Costa Figueiredo

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Theoretical and Computational Chemistry

Study on the dissolution mechanism of cellulose in ionic liquids with coarse-grained force field

Junfeng Li, Ningning Li

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Theoretical and Computational Chemistry

Photochemistry of thymine in solution and DNA revealed by an electrostatic embedding QM/MM combined with mixed-reference spin-flip TDDFT

Miquel Huix-Rotllant, Karno Schwinn, Vladimir Pomogaev, Maryam Farmani, Nicolas Ferre, Seunghoon Lee, Cheol Ho Choi

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Theoretical and Computational Chemistry

Ultrafast spin crossover photochemical mechanism in [Fe(2,2'−bipyridine)3]2+ revealed by quantum dynamics

Swarnendu Bhattacharyya, Marc Alias-Rodriguez, Miquel Huix-Rotllant

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Chemical Engineering and Industrial Chemistry

Distinguishing the Mechanism of Electrochemical Carboxylation in CO2 eXpanded Electrolytes

Matthew Stalcup, Christian Nilles, Bala Subramaniam, James Blakemore, Kevin Leonard

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Energy

Towards Pareto optimal high entropy hydrides via data-driven materials discovery

Matthew Witman, Sanliang Ling, Matthew Wadge, Anis Bouzidi, Nayely Pineda-Romero, Rebecca Clulow, Gustav Ek, Jeffery Chames, Emily Allendorf, Sapan Agarwal, Mark Allendorf, Gavin Walker, David Grant, Martin Sahlberg, Claudia Zlotea, Vitalie Stavila

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Theoretical and Computational Chemistry

Charge Transport: Paths and Energy Profiles

Ibrahim Maqboul

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Energy

Performance of continuous emission monitoring solutions under single-blind controlled testing protocol.

Clay Bell, Chiemezie Ilonze, Aidan Duggan, Daniel Zimmerle

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Earth, Space, and Environmental Chemistry

HUB: A method to model and extract the distribution of ice nucleation temperatures from drop-freezing experiments

Ingrid de Almeida Ribeiro, Konrad Meister, Valeria Molinero

108

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Catalysis

Visible Light Photoredox-Catalyzed Decarboxylative Alkylation of 3-Aryl-Oxetanes and Azetidines via Benzylic Tertiary Radicals and Implications of Benzylic Radical Stability

Maryne A. J. Dubois, Juan J. Rojas, Alistair J. Sterling, Hannah C. Broderick, Milo A. Smith, Andrew J. P. White, Philip W. Miller, Chulho Choi, James J. Mousseau, Fernanda Duarte, James A. Bull

1,362

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Inorganic Chemistry

A Free Phosphaborene Stable at Room Temperature

Jiancheng Li, Zhihao Lu, Liu Leo Liu

644

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Theoretical and Computational Chemistry

MORTAR – A Rich Client Application for in silico Molecule Fragmentation

Felix Bänsch, Jonas Schaub, Betül Sevindik, Samuel Behr, Julian Zander, Christoph Steinbeck, Achim Zielesny

189

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Biological and Medicinal Chemistry

Efficient Ligand Discovery Using Sulfur(VI) Fluoride Reactive Fragments

Arron Aatkar, Aini Vuorinen, Oliver Longfield, Katharine Gilbert, Rachel Peltier-Heap, Craig Wagner, Francesca Zappacosta, Katrin Rittinger, Chun-wa Chung, David House, Nicholas Tomkinson, Jacob Bush

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Organic Chemistry

Modular chemical construction of IgG-like mono- and bispecific synthetic antibodies (SynAbs)

Fabien Thoreau, Peter A. Szijj, Michelle K. Greene, Léa N. C. Rochet, Ioanna A. Thanasi, Jaine K. Blayney, Antoine Maruani, James R. Baker, Christopher J. Scott, Vijay Chudasama

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Organic Chemistry

Azatriseptanes - strained framework analogs of [7,7,7]circulenes

Kai Zhang, Philip A. Hope, Mélissa El Bitar Nehme, Anthony Linden, Bernhard Spingler, Michel Rickhaus

110

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Biological and Medicinal Chemistry

1,3-diketone analogs as selective lysyl hydroxylase 2 (LH2) antagonists

Juhoon Lee, Hou-fu Guo, Yazdan Maghsoud, Erik Antonio Vázquez-Montelongo, Zhifeng Jing, Shike Wang, Rachel M. Sammons, Eun Jeong Cho, Pengyu Ren, G. Andrés Cisneros, Jonathan M. Kurie, Kevin N. Dalby

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Catalysis

Transition-State Analysis Reveals Unexpected Coordination-Specific Reactivity that Drives Alkene Dimerization by Sulfated Metal–Organic Frameworks

Bo Yang, Jose Mendez-Arroyo, Camille May, Jianhua Yao, Daniel Ess

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Theoretical and Computational Chemistry

On the existence of collective interactions

Jordi Poater, Pascal Vermeeren, Trevor A. Hamlin, F. Matthias Bickelhaupt, Miquel Solà

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Biological and Medicinal Chemistry

Targeted photodynamic neutralization of SARS-CoV-2 mediated by singlet oxygen

Ruhui Yao, Jian Hou, Xin Zhang, Yi Li, Junhui Lai, Qinqin Wu, Qinglian Liu, Lei Zhou

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Polymer Science

Augmenting Polymer Datasets by Iterative Rearrangement

Stanley Lo, Martin Seifrid, Théophile Gaudin, Alán Aspuru-Guzik

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Theoretical and Computational Chemistry

[4Fe-4S]-mediated proton-coupled electron transfer enables the efficient degradation of chloroalkenes by reductive dehalogenases

Xuan Zhang, Zikuan Wang, Zhen Li, Sason Shaik, Binju Wang

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Inorganic Chemistry

Combined Machine Learning, Computational and Experimental Analysis of the Iridium(III) Complexes with Red to Near-IR Emission

Anas Karuth, Gerardo Casanola-Martin, Levi Lystrom, Wenfang Sun, Dmitri Kilin, Svetlana Kilina, Bakhtiyor Rasulev

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Materials Chemistry

Three-in-one: dye-volatile cocrystals exhibiting intensity-dependent photo-chromic, photo-mechanical and photo-carving response

Tristan Borchers, Filip Topic, Mihails Arhangelskis, Jogirdas Vainauskas, Hatem Titi, Oleksandr Bushuyev, Christopher Barrett, Tomislav Friscic

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Theoretical and Computational Chemistry

Accelerating Organic Electronic Materials Design with Low-Cost, Robust Molecular Reorganization Energy Predictions

Cheng-Han Li, Daniel Tabor

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Theoretical and Computational Chemistry

QM/MM Simulations on NVIDIA and AMD GPUs

Madushanka Manathunga, Hasan Metin Aktulga, Andreas W. Goetz, Kenneth M. Merz, Jr

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Materials Science

Mapping nanocrystalline disorder within an amorphous metal–organic framework

Adam Sapnik, Chao Sun, Joonatan Laulainen, Duncan Johnstone, Rik Brydson, Timothy Johnson, Paul Midgley, Thomas Bennett, Sean Collins

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Catalysis

High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal-Organic Framework-Supported Catalyst Design

Massimiliano Delferro, Katherine E. McCullough, Daniel S. King, Saumil Chheda, Magali Ferrandon, Timothy A. Goetjen, Zoha H. Syed, Trent R. Graham, Nancy Washton, Omar Farha, Laura Gagliardi

109

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Inorganic Chemistry

Adsorptive Removal of Iodate Oxyanions from Water using a Zr-based Metal–Organic Framework

Christopher Copeman, Hudson A. Bicalho, Maxwell W. Terban, Diego Troya, Martin Etter, Paul L. Frattini, Daniel W. Wells, Ashlee J. Howarth

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Analytical Chemistry

Exploiting Directed Self-Assembly and Disassembly for off-to-on Fluorescence Responsive Live Cell Imaging

Niamh Curtin, Donal O'Shea, Massimiliano Garre, Jean-Baptiste Bodin, Nicolas Solem, Rachel Meallet-Renault

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Organic Chemistry

Halogen-bonding-promoted Photo-induced C–X Borylation of Aryl Halide using Phenol Derivatives

Kazuki Matsuo, Eiji Yamaguchi, Akichika Itoh

1,109

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Inorganic Chemistry

Divergent Mechanistic Pathways for Copper(I) Hydrophosphination Catalysis: Understanding that Allows for Diastereoselective Hydrophosphination of a Tri-substituted Styrene

Steven Dannenberg, Dennis Seth, Emma Finfer, Rory Waterman

158

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Theoretical and Computational Chemistry

Exploring the frontiers of chemistry with a general reactive machine learning potential

SHUHAO ZHANG, Małgorzata Makoś, Ryan Jadrich, Elfi Kraka, Kipton Barros, Benjamin Nebgen, Sergei Tretiak, Olexandr Isayev, Nicholas Lubbers, Richard Messerly, Justin Smith

551

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Physical Chemistry

Subverting covalency gives rise to ionic bonding in high spin states of heterodiatomics

Ishita Bhattacharjee, Debashree Ghosh, Ankan Paul

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Organic Chemistry

Mechanochemical assisted chemoselective and stereoselective hydrogen-bonding catalyzed addition of dithiomalonates to enones

Żaneta Mała, Mikołaj J. Janicki, Robert W. Góra, Krzysztof A. Konieczny, Rafał Kowalczyk

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Physical Chemistry

Direct Imaging of Micrometer Thick Interfaces in Salt-Salt Aqueous Biphasic Systems

Damien Degoulange, Raj Pandya, Michael Deschamps, Dhyllan Skiba, Betar Gallant, Sylvain Gigan, Hilton de Aguiar, Alexis Grimaud

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Inorganic Chemistry

Bis(aluminyl)magnesium: a source of nucleophilic or radical aluminium-centred reactivity

Liam Griffin, Mathias Ellwanger, Jonathon Clark, Aisling Roper, Andreas Heilmann, Simon Aldridge

188

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Catalysis

An Artificial Metallolyase with Pliable 2-His-1-Carboxylate Facial Triad for Stereoselective Michael Addition

Ryusei Matsumoto, Saho Yoshioka, Miho Yuasa, Yoshitsugu Morita, Genji Kurisu, Nobutaka Fujieda

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Materials Chemistry

Pressure-Induced Postsynthetic Cluster Anion Substitution in a MIL-53 Topology Scandium Metal-Organic Framework

Alexander Thom, Gemma Turner, Zachary Davis, Martin Ward, Ignas Pakamore, Claire Hobday, David Allan, Mark Warren, Iain Oswald, Russell Morris, Stephen Moggach, Sharon Ashbrook, Ross Forgan

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Biological and Medicinal Chemistry

Preparation and Application of an Inexpensive α-Formylglycine Building Block Compatible with Fmoc Solid-Phase Peptide Synthesis

Nicholas Yates, Matthew Warnes, Reuben Breetveld, Christopher Spicer, Nathalie Signoret, Martin Fascione

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Catalysis

Mechanocatalytic partial depolymerization of lignocellulosic feedstock towards oligomeric glycans

Gregor Meyer, Marius Wolf, Stefan Hanstein, Marcus Rose

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Energy

Mastering the synergy between Na3V2(PO4)2F3 electrode and electrolyte: A must for Na-ion cells

Sathiya Mariyappan, Parth Desai, Juan Forero-Saboya, Valentin Meunier, Gwenaëlle Rousse, Michael Deschamps, Artem Abakumov, Jean-Marie Tarascon

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Organic Chemistry

Thermal Analysis of Arenediazonium Tetrafluoroborate Salts: Stability and Hazardous Evaluation

Edson de Souza, Tomaz Chorro, CARLOS CORREIA

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Organic Chemistry

Azaborine as a Versatile Weak Donor for Deep Blue Thermally Activated Delayed Fluorescence

Sudhakar Pagidi, Suman Kuila, Kleitos Stavrou, Andrew Danos, Alexandra Slawin, Andrew Monkman, Eli Zysman-Colman

129

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Nanoscience

The Interaction between TEMPO Radicals and Gold Surfaces

Haitao Zhang, Carmen Herrmann

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Biological and Medicinal Chemistry

The most common linkers in bioactive molecules and their bioisosteric replacement network

Peter Ertl, Eva Altmann, Sophie Racine

125

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Biological and Medicinal Chemistry

BODIPY-Based Photothermal Agents with Unprecedented Phototoxic Indices for Cancer Treatment

Lukas Schneider, Martina Kalt, Samuel Koch, Shanmugi Sithamparanathan, Veronika Villiger, Johann Mattiat, Flavia Kradolfer, Ekaterina Sylshkina, Sandra Luber, Mathias Bonmarin, Caroline Maake, Bernhard Spingler

195

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Organic Chemistry

The Mechanochemical Fries Rearrangement: Manipulating Isomer Ratios in the Synthesis of p-Hydroxyacetophenone at Different Scales

Daniel Baier, Tilo Rensch, Konrad Bergheim, Viktoria Pietryga, Sven Graetz, Lars Borchardt

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Theoretical and Computational Chemistry

Theoretical calculation-based ammonia affinity: A unified method for evaluating Lewis acidity of organoboronic acid derivatives

Hideya Tanaka, Masaaki Nakamoto, Hiroto Yoshida

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Inorganic Chemistry

Aromaticity at the Edge of the Periodic Table: Cyclic Delocalization Without Aromatic Stabilization

A Redox Transmetalation Step in Nickel-Catalyzed C-C Coupling Reactions

Kerry-Ann Green, Aaron Honeycutt, Sierra Ciccone, Kyle Grice, Jeffrey Petersen, Jessica Hoover

315

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Physical Chemistry

Oxygen K-edge spectra of Yb2O 3 polymorphs, Yb2SiO5, and Yb2Si2O7: First-principles simulations and EELS measurements

Takafumi Ogawa, Bin Miao, Jiake Wei, Bin Feng, Naoya Shibata, Tsuneaki Matsudaira, Satoshi Kitaoka

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Energy

Understanding Charge Recombination of TiO2 using Ultrafast mid-Infrared Spectroscopy: The Effect of Photogenerated Holes

Ahmed M. El-Zohry

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Materials Science

Dissolution of Soda-Lime Glass in Beverages

Vedant Badoni

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Theoretical and Computational Chemistry

Kylin 1.0: An Ab-Initio Density Matrix Renormalization Group Quantum Chemistry Program

Zhaoxuan Xie, Yinxuan Song, Fangwen Peng, Jianhao Li, Yifan Cheng, Lingzhi Zhang, Yingjin Ma, Yingqi Tian, Zhen Luo, Haibo Ma

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Chemical Engineering and Industrial Chemistry

Comprehensive COSMO-RS Exploration of Highly CO2 Selective Hydrogen-bonding Binary Absorbents even under Humid Conditions

Shiori Watabe, Nahoko Kuroki, Hirotoshi Mori

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Materials Science

Critical micelle concentration and partition coefficient of mixed micelles: Analysis of ternary systems based on Markov chain model and simple mixture model

Nozomu Suzuki, Daisuke Taura, Yuta Komichi

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Organic Chemistry

Practical Stereocontrolled Access to Thioisosteres of Essential Signaling Molecules and Building Blocks for Life: Nucleoside Di- and Triphosphates

Hai-Jun Zhang, Michał Ociepa, Molhm Nassir, Bin Zheng, Sarah Lewicki, Veronica Salmaso, Helay Babury, Jessica Nagel, Salahuddin Mirza, Beatriz Bueschbell, Haneen Al-Hroub, Olga Perzanowska, Ziqing Lin, Michael Schmidt, Martin Eastgate, Kenneth Jacobson, Christa Müller, Joanna Kowalska, Jacek Jemielity, Phil Baran

739

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Inorganic Chemistry

Identifying the Marcus dimension of electron transfer from ab initio calculations

Adam Šrut, Benjamin J. Lear, Vera Krewald

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Chemical Engineering and Industrial Chemistry

Advanced applications of cellulose nanocrystals: a mini review

Aref Abbasi Moud

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Catalysis

Photosensitizer Free Visible Light Synthesis of Multifunctional Coumarins from Trans-hydroxy acrylates

Niladri Sekhar Roy, Biswajit Das, Debayan Sarkar

257

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Materials Chemistry

Metastability and Photoelectrochemical Properties of Cu2SnO3 and Cu2-xLixTiO3: Two New Cu(I)-Based Oxides with Delafossite Structures

Shaun O'Donnell, Reinhard Kremer, Paul Maggard

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Biological and Medicinal Chemistry

Mapping the chemical space of active-site targeted covalent ligands for protein tyrosine phosphatases

Suk ho Hong, Sarah Y Xi, Andrew C Johns, Lauren C Tang, Allyson Li, Marko Jovanovic, Neel H Shah

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Nanoscience

Osmotic pressure induced toxicity by aggregation of citrate-coated silver nanoparticles inside HepG2 cells

Pamela Ubaldo, Henok Abshiro, Franklin Cavender, Jay Means, Dale Hales, Lichang Wang

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Catalysis

Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interfaces

Xin Yang, Arghya Bhowmik, Tejs Vegge, Heine Anton Hansen

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Agriculture and Food Chemistry

Metabolic responses to zinc stress in Amaranthus caudatus roots and leaves

Natalia Osmolovskaya, Bilova Tatiana, Viet D. Vu, Anastasia Orlova, Ludmila Kuchaeva, Nadezhda Frolova, Elena Tarakhovskaya, Andrej Frolov

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Organometallic Chemistry

Silver-Catalyzed Tandem Cyclization for Syntheses of Azaoxa- and Diazaspirocycles

Momoka Shimaoka, Masahiro Sai

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Catalysis

Off Detailed Balance: Non-Equilibrium Steady States in Catalysis, Molecular Motors and Supramolecular Materials

Stephen Goldup, Ivan Aprahamian

412

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Physical Chemistry

Tuning the competition between photoisomerization and photothermy in biomimetic cyclocurcumin analogues

Jérémy Pecourneau, Raul Losantos, Axel Gansmuller, Stéphane Parant, Yann Bernhard, Maxime Mourer, Antonio Monari, Andreea Pasc

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Catalysis

Synthesis of two quinolines from one substrate: The beginning of regulating the duality of free radicals

Runwei Jiao, Xuhong Ren, Xiheng Li, Shitao Sun, Hao Zhu, Bin Lin, Huiming Hua, Dahong Li, Xinhua He

112

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Catalysis

Challenging the Activity-Durability Tradeoff of Fe-N-C Fuel Cell Catalysts via Controlling thermal Activation Atmosphere

Yachao Zeng, Chenzhao Li, Boyang Li, Michael Zachman, Esen Alp, Stavros Karakalos, Marcos Lucero, Bingzhang Zhang, Maoyu Wang, Zhenxing Feng, Guofeng Wang, Jian Xie, David Cullen, Deborah Myers, Jean-Pol Dodelet, Gang Wu

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Theoretical and Computational Chemistry

BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening

Michael Brocidiacono, Paul Francoeur, Rishal Aggarwal, Konstantin Popov, David Koes, Alexander Tropsha

230

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Materials Science

Multi-objective optimization of thermoplastic CF/PEKK drilling through a hybrid method integrating NSGA-II and TOPSIS: an approach towards sustainable manufacturing

Jia Ge, Wenchang Zhang, Ming Luo, Giuseppe Catalanotti, Brian. G Falzon, Colm Higgins, Dinghua Zhang, Yan Jin, Dan Sun

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Catalysis

Glycerol (photo)electro-oxidation on carbon supported Ag nanoparticles modified with low amounts of Pt. Activity, selectivity and the effect of visible-light irradiation

Carlos Lima, Leonardo Soares, Victor Yukuhiro, Ana Silva, Richard Landers, Patrick Figueiredo, Roberto Lima, Marco Arruda, Claudia Longo, Cléo Pires, Pablo Fernández

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Materials Chemistry

Synthesis of polyacene: exceeding the limits of benzene rings extension

Takashi Kitao, Takumi Miura, Ryo Nakayama, Yusuke Tsutsui, Yee Seng Chan, Hironobu Hayashi, Hiroko Yamada, Shu Seki, Taro Hitosugi, Takashi Uemura

197

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Materials Science

Fouling Resistance and Release Properties of Poly(sulfobetaine) Brushes with Varying Alkyl Chain Spacer Length and Molecular Weight

Fahimeh Khakzad, Narendra Dewangan, Tzu-Han Li, Farshad Safi Samghabadi, Ronard Herrera Monegro, Megan Robertson, Jacinta Conrad

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Chemical Engineering and Industrial Chemistry

CO2-mineralization and carbonation reactor rig: design and validation for in situ neutron scattering experiments - Engineering and Lessons Learned

Ali Mortazavi, Fu V. Song, Michael Michael Dudman, Michael J. Evans, Robert Copcutt, Giovanni Romanelli, Franz Demmel, David H. Farrar, Stewart F. Parker, Kun V. Tian, Devis Di Tommaso, Gregory A. Chass

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Physical Chemistry

Molecular Mechanism of Spectral Tuning by Chloride Binding in Monkey Green Sensitive Visual Pigment

Kazuhiro J. Fujimoto, Fumika Minowa, Michiya Nishina, Shunta Nakamura, Sayaka Ohashi, Kota Katayama, Hideki Kandori, Takeshi Yanai

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Physical Chemistry

Neural Network Based ∆-Machine learning approach efficiently brings the DFT potential energy surface to the CCSD(T) quality: a case for the OH + CH3OH reaction

Kaisheng Song, Jun Li

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Physical Chemistry

Asymmetrical Calcium Ions Induced Stress and Remodeling in Lipid Bilayer Membranes

Chang Liu, Qi Zhong, Kai Kang, Rui Ma, Chen Song

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Organic Chemistry

Transition-metal Free Visible Light Photoredox-catalyzed Remote C(sp3)-H Borylation Enabled by 1,5-Hydrogen Atom Transfer

Beiqi Sun, Wenke Li, Qianyi Liu, Gaoge Zhang, Fanyang Mo

387

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Polymer Science

Increasing the Hydrophilicity of Cyclic Ketene Acetals Improves the Hydrolytic Degradation of Vinyl Copolymers and the Interaction of Glycopolymer Nanoparticles with Lectins

Théo Pesenti, Emilie Gillon, Samir Messaoudi, Yohann Guillaneuf, Anne Imberty, Julien Nicolas

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Materials Chemistry

Tunable Magnetic Transition Temperatures in Organic-Inorganic Hybrid Cobalt Chloride Hexagonal Perovskites

Teresa Lee, Daniel Straus, Weiwei Xie, Robert Cava

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Physical Chemistry

Mesoporous CuFe2O4 Photoanodes for Solar Water Oxidation: Impact of Surface Morphology on the Photoelectrochemical Properties

Marcus Einert, Arslan Waheed, Dominik Moritz, Stefan Lauterbach, Anna Kundmann, Sahar Daemi, Helmut Schlaad, Frank Osterloh, Jan Philipp Hofmann

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Organic Chemistry

Radical Decarboxylative 1,2,3-Trifunctionalization of 3-Enoic Acids via 1,4-Imino-N Shift: A Modular Approach to Functionalized 3,4-Dihydroisoquinolines

Bing Han, Tu-Ming Liu, Chang-Yuan Xu, Zuo-Shuai Wang, Chen-Hui Gao, Zheng-Hu Li

192

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Physical Chemistry

pH Feedback Systems to Program Autonomous Self-Assembly and Material Lifecycles

Charu Sharma, Indrajit Maity, Andreas Walther

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Energy

Beyond Tafel Analysis for Electrochemical CO2 Reduction

Kaitlin Rae M. Corpus, Justin C. Bui, Aditya M. Limaye, Lalit M. Pant, Karthish Manthiram, Adam Z. Weber, Alexis T. Bell

371

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Theoretical and Computational Chemistry

Sparsity of the Electron Repulsion Integral Tensor Using Different Localized Virtual Orbital Representations in Local Second Order Møller-Plesset Theory

Zhenling Wang, Abdulrahman Aldossary, Martin Head-Gordon

122

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Theoretical and Computational Chemistry

Force Decomposition Analysis: A method to decompose intermolecular forces into physically relevant component contributions

Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K. Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon

136

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Polymer Science

Effect of Particulate Reinforcing Agents on Shore Hardness and Scratch Hardness of Polymeric Hybrid Blend Composites

Manoj Praharaj Bhatnagar

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Catalysis

Promoting Cu Catalyzed CO2 electroreduction to multi-carbon products by tuning the activity of H2O

Hao Zhang, Jiaxin Gao, Anthony Shoji Hall

529

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Catalysis

The Role of Hydrogen Adsorption Site Diversity in Catalysis on Transition Metal Phosphide Surfaces

Ding-Yuan Kuo, Emily Nishiwaki, Ricardo Rivera-Maldonado, Brandi Cossairt

244

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Theoretical and Computational Chemistry

A “short blanket” dilemma for a state-of-the-art neural network potential for water: Reproducing properties or learning the physics of many-body interactions?

Yaoguang Zhai, Alessandro Caruso, Sigbjørn L. Bore, Zhishang Luo, Francesco Paesani

760

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Biological and Medicinal Chemistry

An N-Allylglyoxylamide Based Bioorthogonal Nitrone Trap

Daniel Lee, Simon Latour, Michael Emblem, Jobette Santos, Jaewan Jang, Alison McGuigan, Mark Nitz

169

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Materials Chemistry

Comment on “Isolating Polaritonic 2D-IR Transmission Spectra”

Blake Simpkins, Zimo Yang, Adam Dunkelberger, Igor Vurgaftman, Jeffrey Owrutsky, Wei Xiong

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Theoretical and Computational Chemistry

AiZynthTrain: robust, reproducible, and extensible pipelines for training synthesis prediction models

Samuel Genheden, Per-Ola Norrby, Ola Engkvist

207

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Theoretical and Computational Chemistry

Graphical understanding of electron delocalization and aromatic characteristic of unusual cyclo[18]carbon precursor, C18Br6

Xia Wang, Zeyu Liu, Jiaojiao Wang, Tian Lu, Weiwei Xiong, Xiufen Yan, Mengdi Zhao

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Organic Chemistry

A Bee-line Approach to Access Organocatalysts: A Suitable Base Catalyzed, Time-dependent, Chemoselective O-functionalization of Prolinol

Jigyansa Sahoo, Jeetendra Panda, Santanab Giri, Gokarneswar Sahoo

146

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Organic Chemistry

eFluorination using cheap and readily available tetrafluoroborate salts

Kevin Lam, Matthew Leech, Dmitrii Nagornii, Jamie Walsh, Cyrille Kiaku, Darren Poole, Joseph Mason, Iain Goodall, Perry Devo

791

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Analytical Chemistry

Automated semiquantitative analysis of protein macroarrays

Chin Hong Ooi, Nam-Trung Nguyen, Gregor Kijanka

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Analytical Chemistry

Weighted multivariate curve resolution – alternating least squares based on sample relevance

Mohamad Ahmad, Raffaele Vitale, Marina Cocchi, Cyril Ruckebusch

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Agriculture and Food Chemistry

Isolation of Bis(2-Ethylhexyl) Terephthalate and Bis(2-Ethylhexyl) Phthalate from Capparis spinosa L. Leaves

Ayoub Kdimy, Seong Jong Kim, Zulfiqar Ali, Md Imdadul Khan, Siddharth Tripathi, Souad El Hajjaji, Hoang Le

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Theoretical and Computational Chemistry

A Quantum Information Processing Machine for Computing by Observables

Francoise Remacle, Raphael D. Levine

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Physical Chemistry

A Practice-Oriented Benchmark Strategy to Predict the UV-Vis Spectra of Organic Photocatalysts

Péter Pál Fehér, Ádám Madarász, András Stirling

356

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Biological and Medicinal Chemistry

Tunable In Vivo Co-localisation of Enzymes Within P22 Capsid-Based Nanoreactors

Donna McNeale, Lygie Esquirol, Shoko Okada, Shai Strampel, Noor Dashti, Bernd Rehm, Trevor Douglas, Claudia Vickers, Frank Sainsbury

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Materials Science

Ultra-tough self-healing hydrogel via hierarchical energy associative dissipation

Zhi Zhao, Yurong Li, Haibin Wang, Yupeng Shan, Xuemei Liu, Mengfei Wu, Xinping Zhang, Xiaoyan Song

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Materials Chemistry

Improving Efficiency Roll-off in Multi-Resonant Thermally Activated Delayed Fluorescent OLEDs Through Modulation of the Energy of the T2 State

Tao Wang, Abhishek Kumar Gupta, David Cordes, Alexandra Slawin, Eli Zysman-Colman

220

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Catalysis

Stereoselective N-Heterocyclic Carbene Catalyzed Formal [4+2] Cycloaddition: Access to Chiral Heterocyclic Cyclohexenones

Ladislav Lóška, Vojtěch Dočekal, Ivana Císařová, Jan Veselý

231

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Analytical Chemistry

Quantitative image analysis of microplastics in bottled water following Nile Red staining and fluorescence microscopy

Clementina Vitali, Ruud J. B. Peters, Hans-Gerd Janssen, Anna K. Undas, Sandra Munniks, Francesco Simone Ruggeri, Michel W. F. Nielen

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Catalysis

A catalyst acceleration platform towards realizing the energy transition

Marcus Tze-Kiat Ng, Ahmed S. M. Ismail, Alexander J. S. Hammer

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Catalysis

Nickel-Catalyzed Double Bond Transposition under Kinetic Control

Eduardo José Carvalho-Junior, Caio Oliveira

414

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Agriculture and Food Chemistry

A Simple and Precise Detection of the Adulteration of Olive Oil with Hazelnut Oil Using Lawesson’s Reagent

Erdal Ertas, İlknur Demirtaş

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Nanoscience

Mixed monolayers formed from methyldisulfide-functionalized metal bis(terpyridine) complexes

Christina Trang, Thomas Saal, Michael Inkpen

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Organic Chemistry

o-Nitrobenzyl oxime ethers enable photo-induced cyclization reac-tion to provide phenanthridines under aqueous conditions

Hidenori Okamura, Momoka Iida, Yui Kaneyama, Fumi Nagatsugi

172

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Chemical Engineering and Industrial Chemistry

Multiscale Modeling of Molecule Transport through Skin’s Deeper Layers

Nitu Verma, Kishore Gajula, Rakesh Gupta, Beena Rai

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Physical Chemistry

Influence of the environment on the infrared spectrum of alanine: an effective modes analysis

Jessica Bowles, Sascha Jähnigen, Rodolphe Vuilleumier, Florent Calvo, Carine Clavaguéra, Federica Agostini

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Catalysis

The origin of magnetization-caused increment in water oxidation

Xiao Ren, Tianze Wu, Zizhao Gong, Lulu Pan, Jianling Meng, Haitao Yang, FreyjaBjork Dagbjartsdottir, Adrian Fisher, Hongjun Gao, Zhichuan J. Xu

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Organic Chemistry

Visible Light-induced regioselective bifunctionalization of α-olefin; Development of one-pot photo-synthesis of C3-substituted dihydrobenzofurans

Saki Maejima, Eiji Yamaguchi, Akichika Itoh

1,010

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Organic Chemistry

New Transient Directing Group: Diethoxyethyl-L-Proline Facilitate Mono ortho-Arylation at Ar-yl-Amines/-Amino acids via Pd-Catalysed C(sp2)-H Activation

Nagendra Sharma, Subhashree Panda

202

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Inorganic Chemistry

Metal-support interactions regulate substrate binding in Fe/Co/Se cluster catalysts

Benjamin Mitchell, Andrei Chirila, Daniel Zhou, Jonathan Kephart, Alexandra Velian

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Theoretical and Computational Chemistry

Signatures of Chemical Dopants in Simulated Resonance Raman Spectroscopy of Carbon Nanotubes

Braden Weight, Ming Zheng, Sergei Tretiak

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Polymer Science

Near-IR actuator bimorphs: soft robot locomotion and Piezo protein activation

Jasmine Gomez, Nicholas Vishnosky, Spencer Kim, Steluta Dinca, Rachel Steinhardt

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Inorganic Chemistry

Structure, Properties, and Reactivity of Polyoxocationic Zirconium and Hafnium Clusters

Rameswar Bhattacharjee, Ethan Hare, Pere Miro

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Inorganic Chemistry

Vanadyl as a Spectroscopic Probe of Tunable Ligand Donor Strength in Bimetallic Complexes

Claire Dopp, Riddhi Golwankar, Shaun Kelsey, Alexander Erickson, Justin Douglas, James Blakemore

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Inorganic Chemistry

Synthesis, Isolation and Characterization of Two Cationic Organo-bismuth(II) Pincer Complexes Relevant in Radical Redox Chemistry

Xiuxiu Yang, Edward Reijerse, Nils Nöthling, Daniel SantaLucia, Markus Leutzsch, Alexander Schnegg, Josep Cornella

149

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Biological and Medicinal Chemistry

Plastic recognition and electrogenic uniport translocation of 1st-, 2nd-, and 3rd-row transition and post-transition metals by primary-active transmembrane P1B-2-type ATPase pumps

Sameera S. Abeyrathna, Nisansala S. Abeyrathna, Priyanka Basak, Gordon W. Irvine, Limei Zhang, Gabriele Meloni

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Theoretical and Computational Chemistry

Bond dissociation energies of X−H bonds in proteins

Wojtek Treyde, Kai Riedmiller, Frauke Gräter

136

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Inorganic Chemistry

Electrolytic Synthesis of White Phosphorus is Promoted in Oxide-Deficient Molten Salts

Jonathan Melville, Andrew Licini, Yogesh Surendranath

482

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Chemical Engineering and Industrial Chemistry

The cost of direct air capture and storage: the impact of technological learning, regional diversity, and policy.

John Young, Noah McQueen, Charithea Charalambous, Spyros Foteinis, Olivia Hawrot, Manuel Ojeda, Hélène Pilorgé, John Andresen, Peter Psarras, Phil Renforth, Susana Garcia, Mijndert van der Spek

1,451

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Organic Chemistry

Highly Enantioselective Ni(0)-Catalyzed Cascade Reductive Syn-Arylative Cyclization for Five-membered Heterocyclics Bearing Chiral Quaternary Carbon Stereocenters of Tetrasubstituted Allylic Alcohols

Guodu Liu, Wanjun Chen, Xin long Yan, Xu Guo, Rongrong Lv, Tao Zhang, Zhaozhou Li, Jian Yang, Shaofang Zhou

274

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Energy

Effects of discharging rates on Lithium-Sulfur batteries via simulation

Shaoxuan Zhang

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Catalysis

A π-Conjugated Covalent Organic Framework Enables Interlocked Nickel/Photoredox Catalysis for Light-Harvesting Cross-Coupling Reactions

Ayan Jati, Suranjana Dam, Shekhar Kumar, Kundan Kumar, Biplab Maji

275

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Catalysis

Photocatalytic oxygen transfer as an innovative route for N2O upgrading

Oriane DELAUNAY, Eya ZGHAB, Audrey Denicourt-Nowicki, Alain ROUCOUX

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Theoretical and Computational Chemistry

Rapid Adsorption Enthalpy Surface Sampling (RAESS) to Characterize Nanoporous Materials

Emmanuel Ren, François-Xavier Coudert

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Biological and Medicinal Chemistry

Discovery of 2-aminopyrimidines as potent agonists for the bitter taste receptor TAS2R14

Lukas Waterloo, Tara Pfeiffer, Harald Huebner, Fabrizio Fierro, Regine Brox, Stefan Löber, Dorothee Weikert, Masha Y. Niv, Peter Gmeiner

112

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Catalysis

Metal free photoinduced C(sp3)–H thioarylation

JAGRIT GROVER, GAURAV PRAKASH, GOUTAM KUMAR LAHIRI, DEBABRATA MAITI

455

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Catalysis

Synthesis, structural characterization, reactivity and catalytic activity of mixed halo/triflate ArI(OTf)(X) species

Jason Dutton, Lachlan Sharp-Bucknall, Marcus Sceney, Keith White

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Catalysis

Pre-equilibrium Reaction Mechanism as a Strategy to Enhance Rate and Lower Overpotential in Electrocatalysis

Santanu Pattanayak, Louise Berben

226

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Physical Chemistry

DMFF: An Open-Source Automatic Differentiable Platform for Molecular Force Field Development and Molecular Dynamics Simulation

Xinyan Wang, Jichen Li, Lan Yang, Feiyang Chen, Yingze Wang, Junhan Chang, Junmin Chen, Linfeng Zhang, Kuang Yu

269

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Catalysis

Introducing Savie: A Biodegradable Surfactant Enabling Chemo- and Bio-catalysis & Related Reactions in Recyclable Water

Joseph R. A. Kincaid, Madison J. Wong, Nnamdi Akporji, Fabrice Gallou, David M. Fialho, Bruce H. Lipshutz

142

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Analytical Chemistry

Deuteron-proton isotope correlation spectroscopy of molecular solids

Claire Welton, Julien Trébosc, Sheetal Jain, Manjunatha Reddy G N

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Catalysis

Sustainable ammonia synthesis from seawater and nitrogen by single-step plasma catalysis: a step towards New England’s farmers nitrogen autonomy

Hoang M. Nguyen, FNU Gorky, Shelby R. Guthrie, Maria L. Carreon

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Energy

Reformulation of the neutron Dirac equation & neutron proton fusion

Han Geurdes

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Physical Chemistry

Determining the impact of gold nanoparticles on amyloid aggregation with 2D IR spectroscopy

Kayla Hess, Nathan Spear, Sophia Vogelsang, Janet Macdonald, Lauren Buchanan

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Theoretical and Computational Chemistry

Computational Exploration of Polymer Mechanochemistry: Quantitation of Activation Force and Systematic Discovery of Reaction Sites Utilizing Two Forces

Julong Jiang, Koji Kubota, Mingoo Jin, Zhi Jian Wang, Tasuku Nakajima, Hajime Ito, Jian Ping Gong, Satoshi Maeda

178

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Materials Science

Glass-Ceramic Sodium-Deficient Chlorides with High Sodium-ion Conductivity

Phillip Ridley, Long Hoang Bao Nguyen, Elias Sebti, George Duong, Yu-Ting Chen, Baharak Sayahpour, Ashley Cronk, Grayson Deysher, So-Yeon Ham, Jin An Sam Oh, Erik A. Wu, Darren H. S. Tan, Jean-Marie Doux, Raphaële Clément, Jihyun Jang, Ying Shirley Meng

316

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Organic Chemistry

Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry

Federico Hernandez, Jordan Cox, Jingbai Li, Rachel Crespo-Otero, Steven Lopez

173

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Organometallic Chemistry

Superseding Substrate Control with Catalyst Control to Improve Regioselectivity in Aryne Annulations

Brylon Denman, Erin Plasek, Courtney Roberts

607

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Organic Chemistry

An Automated Variable E-Field DFT Application (A.V.E.D.A.) for Evaluation of Optimally Oriented Electric Fields on Chemical Reactivity

Dalton Hanaway, Rose Kennedy

284

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Theoretical and Computational Chemistry

Structural parameters of the interaction between ciprofloxacin and human topoisomerase-II β enzyme: toward new 19F NMR Chemical Shift probes

Thais Aparecida Sales, Teodorico de Castro Ramalho, Mateus Aquino Gonçalves

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Physical Chemistry

Relevance of surface adsorption and aqueous complexation for the separation of Co(II) and Ni(II)

Pan Sun, Erik A. Binter, Trung Vo, Ilan Benjamin, Mrinal K. Bera, Binhua Lin, Wei Bu, Mark L. Schlossman

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Organometallic Chemistry

Sulfonium-Pincer Ligands Flexibility in Pt(II) Complexes

Ruiping Li, Nitsan Barel, Vasudevan Subramaniyan, Francoise Tibika, Roy Hoffman, Yuri Tulchinsky

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Organic Chemistry

‘Exploration and Expansion’ in Peptide Sequence: Discovery of Structurally-Optimized Polymyxin Derivatives Facilitated by Peptide Scanning and in situ Screening Chemistry

Rintaro Kaguchi, Akira Katsuyama, Toyotaka Sato, Satoshi Takahashi, Motohiro Horiuchi, Shin-ichi Yokota, Satoshi Ichikawa

216

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Catalysis

Solution-Phase Synthesis of Co-N-C Catalysts Using Alkali Metals-Induced N-C Templates with Metal Vacancy-Nx sites

Mengxue Huang, Lifang Chen, Ruimin Ding, Wenwen Shi, Qianqian Qin, Jie Yang, Shufang Shi, Shanshan Liu, Xi Yin

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Catalysis

Surface Curvature Effect on Dual-Atom Site Oxygen Electrocatalysis

Ritums Cepitis, Nadežda Kongi, Jan Rossmeisl, Vladislav Ivaništšev

138

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Biological and Medicinal Chemistry

Targeting PDE6D for inhibiting KRAS: A computational approach

Ayooluwa Ilesanmi, Gbenga Dairo, Toheeb Balogun, Bibiire Awoyale

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Inorganic Chemistry

Mechanism of Nitrogen-Carbon Bond Formation From Iron(IV) Disilylhydrazido Intermediates During N2 Reduction

Samuel Bhutto, Reagan Hooper, Brandon Mercado, Patrick Holland

150

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Theoretical and Computational Chemistry

Impact of SARS-CoV-2 3CL Protease Mutations on Nirmatrelvir Inhibitory Efficiency. Computational Insights into Potential Resistance Mechanisms

Carlos A. Ramos-Guzmán, Milorad Andjelkovic, Kirill Zinovjev, J. Javier Ruiz-Pernía, Iñaki Tuñón

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Theoretical and Computational Chemistry

Growing pains: Reacting to negative impacts of deep learning on machine learning for chemistry

Daniel Probst

218

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Biological and Medicinal Chemistry

Resorcinol-based hemiindigoid derivatives as human tyrosinase inhibitors and melanogenesis suppressors in human melanoma cells

Brayan Roulier, Inbal Rush, Leticia M. Lazinski, Basile Pérès, Hamza Olleik, Guy Royal, Ayelet Fishman, Marc Maresca, Romain Haudecoeur

134

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Materials Science

Time-reversal equivariant neural network potential and Hamiltonian for magnetic materials

Hongyu Yu, Yang Zhong, Junyi Ji, Xingao Gong, Hongjun Xiang

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Energy

Hydride-Enhanced Plating and Stripping of Aluminum from Triflate -Based Organic Electrolytes

Zaher Slim, Erik Menke

202

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Theoretical and Computational Chemistry

Theoretical chemical reaction database construction based on quantum chemistry-aided retrosynthetic analysis

Yu Harabuchi, Satoshi Maeda

186

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Physical Chemistry

Signatures of the Bromine Atom and Open-Shell Spin-Coupling in the X-ray Spectrum of Bromobenzene Cation

Michael Epshtein, Bruno Nunes Cabral Tenorio, Marta L Vidal, Valeriu Scutelnic, Zheyue Yang, Tian Xue, Anna I. Krylov, Sonia Coriani, Stephen R. Leone

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Biological and Medicinal Chemistry

Engaging a Non-Catalytic Cysteine Residue Drives Unprecedented Selectivity of Caspase Inhibition

Kurt Van Horn, Dongju Wang, Daniel Medina-Cleghorn, Peter Lee, Clifford Bryant, Chad Altobelli, Priyadarshini Jaishankar, Kevin Leung, Raymond Ng, Andrew Ambrose, Yinyan Tang, Michelle Arkin, Adam Renslo

283

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Organic Chemistry

Interrogating Redox and Lewis Base Activations of Aminoboranes

Alexander Braddock, Grace Lee, Emmanuel Theodorakis, Erik Romero

1,143

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Materials Science

Vitamin E-loaded polymeric nanoparticles from biocompatible adipate-based copolymer obtained using the nanoprecipitation method

Martyna Sokołowska, Maja Marchwiana, Miroslawa El Fray

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Organic Chemistry

Computational elucidation of the reaction mechanisms of elemental sulfur and polysulfides with cyanide and phosphines

Jyoti Sharma, Pier Alexandre Champagne

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Biological and Medicinal Chemistry

Algorithm Selection for Protein-Ligand Docking: A Case Study on ACE with AutoDock

Tian-Lai Chen, Huiyuan Zhou, Xiwen Shu, Floyd Beckford, Mustafa Misir

101

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Energy

Re-investigating the structure-property relationship of the solid electrolyte Li 3-xIn1-xZrxCl6 and the impact of In-Zr(IV) substitution

Eveline Maas, Theodosios Famprikis, Saskia Pieters, Jonas P. Dijkstra, Zhaolong Li, Steven Parnell, Ron Smith, Ernst van Eck, Swapna Ganapathy, Marnix Wagemaker

120

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Theoretical and Computational Chemistry

In silico Evaluation of the Thr58-associated Conserved Water with KRAS Switch-II Pocket Binders

Renne Leini, Tatu Pantsar

205

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Organic Chemistry

Data-driven Reaction Template Fingerprints

Anubhab Chakraborty, Amol Thakkar, Alain C. Vaucher, Teodoro Laino

203

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Nanoscience

Comparative density functional theory studies of Cu clusters

Chasity Love-Nkansah, Kang Sun, Chuan-Jian Zhong, Boris Averkiev, Donald Truhlar, Lichang Wang

109

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Chemical Engineering and Industrial Chemistry

A demand response strategy for air compressors network with optimal production and energy utilisation

Nur Izyan Zulkafli, Mohamad Asyraf Jelas, Mohamad Fani Bin Sulaima, Mohammad Firdaus Bin Sukri, Mustahafah Bin Mohd Tahir, Dawid Hanak, Giorgos Kopanos

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Organic Chemistry

[2.2.2]Urea cryptand: an easily accessible neutral organic cage for anion binding in water

Xin Wu, Jack K. Clegg

127

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Theoretical and Computational Chemistry

Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion

Stefanie Schürmann, Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob

119

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Biological and Medicinal Chemistry

A Novel Scaffold for Nitric Oxide Photo-Releasers based on Meso-Aminomethyl-BODIPY

Mikhail Panfilov, Tatyana Karogodina, Anastasiya Sibiryakova, Irina Tretyakova, Alexey Vorob’ev, Alexander Moskalensky

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Catalysis

Expedient Access to Optically Pure Atropisomeric-NHC Ruthenium Complexes for (Z)-Selective Asymmetric Ring- Opening Cross Metathesis

Jennifer Morvan, Dylan Bouëtard, Lingyu Kong, Yajie Chou, Thomas Vives, Muriel Albalat, Thierry Roisnel, Christophe Crévisy, Paola Nava, Stéphane Humbel, Nicolas Vanthuyne, Hervé Clavier, Marc Mauduit

207

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Catalysis

π-Extended Iodoarene as an Electrochemical Mediator for Oxidative C-N Coupling: Reactions, Mechanism, and Kinetics

Shohei Yoshinaga, Mahito Atobe, Naoki Shida

243

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Organic Chemistry

A Donor-Acceptor 10-Cycloparaphenylene and Its Use as an Emitter in an Organic Light-Emitting Diodes

Dongyang Chen, Yoshimasa Wada, Yu Kusakabe, Ei-ichi Kayahara, Liangsheng Sun, Katsuaki Suzuki, Hiroyuki Tanaka, Shigeru Yamago, Hironori Kaji, Eli Zysman-Colman

395

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Organic Chemistry

Azoiodazinium Salts – Synthesis and Reactivity

Thomas Kuczmera, Annalena Dietz, Andreas Boelke, Boris Nachtsheim

250

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Materials Chemistry

More Is Better: Acceptor Engineering for Constructing NIR-II AIEgens to Boost Multimodal Phototheranostics

Shiping Yang, Jianyu Zhang, Zhijun Zhang, Weilin Xu, Miaomiao Kang, Xue Li, Dingyuan Yan, Ryan T. K. Kwok, Jianwei Sun, Jacky W. Y. Lam, Dong Wang, BenZhong Tang

323

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Physical Chemistry

Towards more reproducible and FAIRer research data: documenting provenance during data acquisition using the Infofile format

Bernd Paulus, Till Biskup

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Analytical Chemistry

Investigating Daptomycin-Membrane Interactions Using Native MS and Fast Photochemical Oxidation of Peptides in Nanodiscs

Deseree Reid, Tapasyatanu Dash, Zhihan Wang, Craig Aspinwall, Michael Marty

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Energy

Near-infrared photon upconversion and solar synthesis using low-toxicity nanocrystals

Wenfei Liang, Chengming Nie, Jun Du, Yaoyao Han, Guohui Zhao, Fan Yang, Guijie Liang, Kaifeng Wu

247

Downloads

Catalysis

Catalytic conversion of H2S to H2: Challenges and Catalyst Limitations

Hassan Aljama, Zainab Alaithan, Ali Almofleh

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Earth, Space, and Environmental Chemistry

RNA hydrolysis at mineral-water interfaces

Ke Zhang, Kun-Pu Ho, Anamika Chatterjee, Grace Park, Zhiyao Li, Jeffrey Catalano, Kimberly Parker

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Materials Science

Overcoming the Interfacial Challenges of LiFePO4 in Inorganic All-Solid-State Batteries

Ashley Cronk, Yu-Ting Chen, Grayson Deysher, So-Yeon Ham, Hedi Yang, Phillip Ridley, Baharak Sayahpour, Long Hoang Bao Nguyen, Jin An Sam Oh, Jihyun Jang, Darren H.S. Tan, Ying Shirley Meng

417

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Agriculture and Food Chemistry

Reactivity of trans-Resveratrol toward Electrogenerated Superoxide in N,N-Dimethylformamide

tatsushi nakayama, bunji uno

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Chemical Engineering and Industrial Chemistry

Comparison of Detailed Capital Expense Estimates for Two NGCC Retrofits with Capture by Amine Scrubbing

Jorge Martorell, Gary Rochelle, Michael Baldea, William Elliott, Camila Bauer

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Materials Chemistry

Mixed-Ligand Assisted Direct Synthesis of Redox-Active UiO-66-(SH)2 Metal Organic Frameworks and Their Behavioural Pattern in Reductive and Oxidative Environments

Sumanta Chowdhury, Parul Sharma, Koustav Kundu, Partha Pratim Das, Preeti Rathi, Prem Felix Siril

196

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Earth, Space, and Environmental Chemistry

Computational studies of rubber ozonation explain the effectiveness of 6PPD as an antidegradant and the mechanism of its quinone formation

Elliot Rossomme, William Hart-Cooper, William Orts, Colleen McMahan, Martin Head-Gordon

212

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Theoretical and Computational Chemistry

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley

440

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Chemical Education

Cyclic Voltammetry Quantification of Iron in Ferrous Sulfate Supplements: A Method of Successive Addition to One Solution

Isaac Agyekum, James Casey

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Theoretical and Computational Chemistry

Computational Characterization of the Inhibition Mechanism of Xanthine Oxidoreductase by Topiroxostat

Yazdan Maghsoud, Chao Dong, G. Andrés Cisneros

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Nanoscience

Reclaiming Polycarbonate from Compact Discs and its Use in Synthesizing Hollow Micro Spheres by Electrospraying

Manoj Praharaj Bhatnagar

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Nanoscience

Gold nanoparticle superlattices: conditions for long range order, Moiré patterns and binary phase from a single population

Chiara Moretti, Claire Goldmann, Marianne Imperor-Clerc, Benjamin ABECASSIS

218

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Nanoscience

Chiral-Induced Spin Selectivity and Non-equilibrium Spin Accumulation in Molecules and Interfaces: A First-Principles Study

Sumit Naskar, Vladimiro Mujica, Carmen Herrmann

137

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Organometallic Chemistry

Co-crystals of NHC Au(I) Aryl Complexes with Iodoperfluoroarenes as a Platform for the Study of Au(I) Involving Halogen Bonding

Alexander Mikherdov, Mingoo Jin, Hajime Ito

123

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Organic Chemistry

Pd-Catalyzed site selective C(sp2)-H chalcogenation of amino acids and peptides using picolinamide auxiliary

Nagendra Sharma, Raghunath Bag

220

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Physical Chemistry

Role of Vibronic Couplings and Energy Gap in the Internal Conversion Process of a Molecule

Wataru Ota, Motoyuki Uejima, Tohru Sato

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Materials Chemistry

Polyvalent Glycan-Quantum Rods as Multifunctional Mechanistic Probes for Multivalent Glycan-Lectin Recognitions

James Hooper, Darshita Budhadev, Dario Fernandez Ainaga Ainaga, Nicole Hondow, Dejian Zhou, Yuan Guo

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Organic Chemistry

Comprehensive exploration of graphically defined reaction spaces

Qiyuan Zhao, Sai Mahit Vaddadi, Michael Woulfe, Lawal Ogunfowora, Sanjay Garimella, Olexandr Isayev, Brett Savoie

322

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Physical Chemistry

Facilitating Flip-Flop: How Small-Molecule Structure Influences Interactions with Living Bacterial Membranes

Marea J. Blake, Hannah B. Castillo, Anna E. Curtis, Tessa R. Calhoun

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Materials Chemistry

Revealing the Impact of Molecular Weight on Mixed Conduction in Glycolated Polythiophenes Through Electrolyte Choice

Joshua Tropp, Dilara Meli, Ruiheng Wu, Bohan Xu, Samuel Hunt, Jason Azoulay, Bryan Paulsen, Jonathan Rivnay

255

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Theoretical and Computational Chemistry

Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases

Evan Spotte-Smith, Thea Petrocelli, Hetal Patel, Samuel Blau, Kristin Persson

434

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Biological and Medicinal Chemistry

Insights into Generalization of the Rate-Limiting Steps of the Dehalogenation by LinB and DhaA: A Computational Approach

Agata Sowińska, Michał Rostkowski, Agnieszka Krzemińska, Tzofia Englman, Faina Gelman, Agnieszka Dybala-Defratyka

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Biological and Medicinal Chemistry

Gausemycin antibiotic family act via Ca2+-dependent mem-brane targeting

Vladimir Korshun, Tatyana Kravchenko, Alexander Paramonov, Arsen Kudzhaev, Svetlana Efimova, Alexey Khorev, Gulnara Kudryakova, Igor Ivanov, Alexey Chistov, Anna Baranova, Maxim Krasilnikov, Olda Lapchinskaya, Anton Tyurin, Olga Ostroumova, Ivan Smirnov, Stanislav Terekhov, Olga Dontsova, Zakhar Shenkarev, Vera Alferova

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Catalysis

[Pd(2-pymo)2]n/Al2O3 as MOF single site catalyst for the selective hydrogenation of acetylene

Sebastian Hock, Martin Lucas, Eva Kolle-Görgen, Maximilian Mellin, Jan P. Hofmann, Marcus Rose

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Chemical Engineering and Industrial Chemistry

Material flows and Embodied Energy of Direct Air Capture

Bálint Simon

429

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Biological and Medicinal Chemistry

A computer simulation-based study on the intervention of active ingredients of Mongolian medicine into the S-protein of SARS-CoV-2-associated variant Omicron

Lidao Bao, Jiuwang Yu, Mr Morigentu, Xuhong Tian, Chenxu Zhai, Jiu Jin, Xiaodong Zhang, Fengchun Wang, Zhaoxin Yang, Jiahui Qin, Mila Na, Wenchen Liu, Yihao Xiao, Rigui Ye, Liang Zhang, Lan Wu

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Organic Chemistry

Brønsted base-catalyzed assembly of sulfochromeno [4,3-b] pyrrolidines via tandem [3+2] cycloaddition-SuFEx click reaction of ethenesulfonyl fluorides and azomethine ylides

Fang Zhang, Qichao Zhang, Jichang Liu, Bin Dai, Lin He

190

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Theoretical and Computational Chemistry

Benchmarking DFT functionals for excited-state calculations of Donor Acceptor TADF emitters: Insights on the key parameters determining Reverse Inter System Crossing

David Hall, Juan Carlos Sancho Garcia, Anton Pershin, David Beljonne, Eli Zysman-Colman, Yoann Olivier

267

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Nanoscience

Spatially Controlled UV Light Generation at Depth Using Upconversion Micelles

Qi Zhou, Brendan Wirtz, Tracy Schloemer, Michael Burroughs, Manchen Hu, Pournima Narayanan, Junrui Lyu, Arynn Gallegos, Colette Layton, Danielle Mai, Daniel Congreve

318

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Theoretical and Computational Chemistry

Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI

Julia Brüggemann, Mario Wolter, Christoph Jacob

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Organic Chemistry

Alkyne Polymers from Stable Butatriene Homologues: Controlled Radical Polymerization of Vinylidenecyclopropanes

Bin Wu, Qian-Jun Ding, Zheng-Lin Wang, Rong Zhu

183

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Organic Chemistry

Synthesis and Characterization of Blue-emitting Donor N-Substituted Tetraphenylimidazole Derivatives

Tomas Matulaitis, Paloma Dos Santos, Youichi Tsuchiya, David Cordes, Alexandra Slawin, Chihaya Adachi, Ifor Samuel, Eli Zysman-Colman

310

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Earth, Space, and Environmental Chemistry

From descriptors to intrinsic fish toxicity of chemicals: an alternative approach to chemical prioritization

Saer Samanipour, Jake O'Brien, Malcolm Reid, Kevin Thomas, Antonia Praetorius

281

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Theoretical and Computational Chemistry

Atomic scale mechanism of platinum catalyst restructuring under a pressure of reactant gas

Vaidish Sumaria, Luan Nguyen, Franklin (Feng) Tao, Philippe Sautet

276

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Nanoscience

Impact of Large Gate Voltages and Ultra-thin Polymer Electrolytes on Carrier Density in Electric-double-layer-gated Two-dimensional Crystal Transistors

Shubham Sukumar Awate, Brendan Mostek, Shalini Kumari, Chengye Dong, Joshua Robinson, Ke Xu, Susan Fullerton-Shirey

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Theoretical and Computational Chemistry

A new computational tool for interpreting infrared spectra of molecular complexes

Alex Iglesias-Reguant, Heribert Reis, Miroslav Medved', Josep M. Luis, Robert Zalesny

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Theoretical and Computational Chemistry

Q-RepEx: A Python Pipeline to Increase the Sampling of Empirical Valence Bond Simulations

Sebastian Brickel, Andrey O. Demkiv, Rory M. Crean, Gaspar P. Pinto, Shina Caroline Lynn Kamerlin

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Materials Chemistry

Iridescence from total internal reflection at 3D microscale interfaces: mechanistic insights and spectral analysis

Nathaniel Sturniolo, Krista Hirsch, Caleb Meredith, Beau Beshires, Shawn Khanna, Malak Rayes, Michael Gallegos, Shannon McGee, Bryan Kaehr, Lauren Zarzar

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Physical Chemistry

One-Bond 13C-13C Spin-Coupling Constants in Saccharides: A Comparison of Experimental and Calculated Values By Density Functional Theory Using Solid-State 13C NMR and X-Ray Crystallography

Timothy Tetrault, Reagan Meredith, Mi-Kyung Yoon, Christopher Canizares, Allen Oliver, Ian Carmichael, Anthony Serianni

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Physical Chemistry

Quantifying the Ultrafast and Steady-State Molecular Reduction Potential of a Plasmonic Photocatalyst

Christopher Warkentin, Renee Frontiera

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Biological and Medicinal Chemistry

Oxidation-controlled, Strain-Promoted Tellurophene-Alkyne Cycloaddition (OSTAC): A Bioorthogonal Reaction for Fast and Selective Protein Conjugation

Yong Jia Bu, Mark Nitz

124

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Catalysis

Boron doping to limit sulfur poisoning on metal catalysts

Ali Almofleh, Hassan Aljama

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Theoretical and Computational Chemistry

LinChemIn: SynGraph. A data model and a toolkit to analyze and compare synthetic routes

Marta Pasquini, Marco Stenta

383

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Organic Chemistry

Synthesis of γ-alkenylated δ-sultones via Brønsted base-catalyzed Michael addition-SuFEx click reaction of allyl ketones and ethenesulfonyl fluorides

Lin He, Fang Zhang, Qichao Zhang, Jichang Liu, Bin Dai

210

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Catalysis

Molecular Manipulation of Micro-Environment of Au Active Sites on Mesoporous Silica for Enhanced Catalytic Reduction of 4-Nitrophenol

Meng Ding, Bo Peng, Jia-Feng Zhou, Hui Chen, Yi-Song Zhu, En-Hui Yuan, Belén Albela, Laurent Bonneviot, Peng Wu, kun zhang

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Inorganic Chemistry

Lewis Structures and the Bonding Classification of End-on Bridging Dinitrogen Transition Metal Complexes

Faraj Hasanayn, Patrick Holland, Alan Goldman, Alexander Miller

250

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Polymer Science

Biomimetic cell structures: Probing Induced pH-Feedback Loops and pH Self-Monitoring in Cytosol Using Binary Enzyme-loaded Polymersomes in Proteinosome

Kehu Zhang, Silvia Moreno, Xueyi Wang, Yang Zhou, Susanne Boye, Dagmar Voigt, Brigitte Voit, Dietmar Appelhans

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Energy

Mitigating Electrode Inactivation During CO2 Electrocatalysis in Aprotic Solvents with Alkali Cations

Benjamin Kash, Reginaldo Gomes, Chibueze Amanchukwu

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Nanoscience

3D-Printed Microfluidic Device for High-Throughput Production of Lipid Nanoparticles Incorporating SARS-CoV-2 Spike Protein mRNA

Wan-Zhen Lin, W. Kristian Bostic, Noah Malmstadt

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Energy

The role of energy density for grid-scale batteries

David Reber, Sam Jarvis, Michael Marshak

261

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Catalysis

Asymmetric C-Alkylation of Nitroalkanes via Enzymatic Photoredox Catalysis

Haigen Fu, Tianzhang Qiao, Jose Carceller, Samantha MacMillan, Todd Hyster

509

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Biological and Medicinal Chemistry

Acetylcholinesterase (AchE) receptor-based In-Silico drug discovery for Alzheimer’s Disease

Rajesh Kumar Sahoo

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Energy

Electron Acceptability of Cyclopenta-Fused Polycyclic Aromatic Hydrocarbons: Effect of One Electron

Pamela Ubaldo, Nathan Colley, Kyle Plunkett, Lichang Wang

119

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Earth, Space, and Environmental Chemistry

Efficient Quasi-Classical Trajectory Calculations by means of Neural Operator Architectures

Maitreyee Sharma Priyadarshini, Simone Venturi, Ivan Zanardi, Marco Panesi

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Organic Chemistry

A Unified Approach to the Aminoallylation of Carbonyl Compounds Through Cu-Catalyzed Enantioselective Reductive Coupling of Allenamides

Raphael Klake, Stephen Collins, Joshua Sieber

216

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Analytical Chemistry

PyC2MC: an open-source software solution for visualization and treatment of high-resolution mass spectrometry data

Maxime Sueur, Julien F. Maillard, Oscar Lacroix-Andrivet, Christopher Paul Rüger, Pierre Giusti, Hélène Lavanant, Carlos Afonso

148

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Inorganic Chemistry

Reeling them in: Ph2PSiMe3 in the sequential formation of InP magic-sized clusters

Theodore Gazis, Peter Matthews

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Agriculture and Food Chemistry

Computational molecular explanation of Soybean AHAS resistance from P197S mutation

Gordon Chalmers, Rustem Ustun, Daniel Tehrani, Bulent Uzun

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Inorganic Chemistry

Cassini-oval description of atomic binding: a new method to evaluate atomic hardness

weicheng zeng

714

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Theoretical and Computational Chemistry

Dissociation Rate Calculation via Constant-force Steered Molecular Dynamics Simulation

Shinji Iida, Tomoshi Kameda

161

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Nanoscience

Photoactive p-type spinel CuGa2O4 nanocrystals

Owen Kendall, Lesly Melendez-Correa, Jiawen Ren, Samantha Ratnayake, Billy Murdoch, Edwin Mayes, Joel van Embden, Daniel Gomez, Arrigo Calzolari, Enrico Della Gaspera

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Theoretical and Computational Chemistry

On-the-Fly Nonadiabatic Dynamics of Caffeic Acid Sunscreen Compound

Xu Kang, Yifei Zhu, Juanjuan Zhang, Chao Xu, Zhenggang Lan

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Catalysis

Light-Enabled Deracemization of Cyclopropanes by Al-Salen Photocatalysis

Carina Onneken, Tobias Morack, Olga Sokolova, Niklas Niemeyer, Christian Mück-Lichtenfeld, Constantin Daniliuc, Johannes Neugebauer, Ryan Gilmour

998

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Nanoscience

Quasi-reversible photoinduced displacement of aromatic ligands from semiconductor nanocrystals

Daisuke Yoshioka, Yusuke Yoneda, I-Ya Chang, Hikaru Kuramochi, Kim Hyeon-Deuk, Yoichi Kobayashi

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Theoretical and Computational Chemistry

Dyad orientation-dependent regulation of SARS-CoV 2 protease: towards informed structure-based drug discovery

Khaled Abdel-Maksoud, Mohamed Ali al-Badri, Christian Lorenz, Jonathan Essex

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Catalysis

Probing the local environment of active sites during 2-propanol oxidation to acetone on the Co3O4 (001) surface: insights from first principles O K-edge XANES spectroscopy

Dick Hartmann Douma, Katia Nchimi Nono, Amir Hossein Omranpoor, Alessio Lamperti, Alberto Debernardi, Stephane Kenmoe

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Theoretical and Computational Chemistry

Potential and Support-Dependent Hydrogen Evolution Reaction Activation Energies on Sulfur Vacancies of MoS2 from GC-DFT

Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann

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Theoretical and Computational Chemistry

Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework

Kaushik Nanda, Sahil Gulania, Anna Krylov

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Catalysis

ReOx as a Brønsted acidic modifier in glycerol hydrodeoxygenation: computational insight into the balance between acid and metal catalysis

Ville Korpelin, Gokarneswar Sahoo, Rasmus Ikonen, Karoliina Honkala

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Physical Chemistry

Effect of buffers and pH in antenna sensitized Eu(III) luminescence

Lea Gundorff Nielsen, Thomas Just Sørensen

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Theoretical and Computational Chemistry

A machine learning q-RASPR approach for efficient predictions of the specific surface area of perovskites

Arkaprava Banerjee, Agnieszka Gajewicz-Skretna, Kunal Roy

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Materials Chemistry

An oligomer approach for blue thermally activated delayed fluorescent emitters based on twisted donor-acceptor units

Eimantas Duda, Subeesh Madayanad Suresh, David Hall, Sergey Bagnich, Rishabh Saxena, David Cordes, Alexandra Slawin, David Beljonne, Yoann Olivier, Anna Köhler, Eli Zysman-Colman

258

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Analytical Chemistry

The new era of high throughput nanoelectrochemistry

Xiangdong Xu, Dimitrios Valavanis, Paolo Ciocci, Samuel Confederat, Fabio Marcuccio, Jean-François Lemineur, Paolo Actis, Frédéric Kanoufi, Patrick Unwin

605

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Materials Science

Stacks of a Hidden Treasure: on the Self-Assembly of Perovskite Nanoplates in Organic Solvents

Raphael Moral, Antônio Malfatti-Gasperini, Luiz Bonato, Brener Vale, Cristiano Oliveira, Ana Nogueira

179

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Polymer Science

Polymeric architecture as a tool for programming sequential enzyme-induced mesophase transitions

Parul Rathee, Nicole Edelstein-Pardo, Amit Sitt, Roey J. Amir

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Theoretical and Computational Chemistry

Modeling Light-Induced Chromophore Hydration in the Reversibly Photoswitchable Fluorescent Protein Dreiklang

Bella Grigorenko, Igor Polyakov, Alexander Nemukhin

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Physical Chemistry

Matrix Isolation and Photorearrangement of Cis– and Trans–1,2-Ethenediol to Glycolaldehyde

Artur Mardyukov, Raffael C. Wende, Peter R. Schreiner

103

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Catalysis

Structure-based design of biocatalytic panels for pharmaceuticals synthesis

YUQI YU, Arnau Rue Casamajo, William Finnigan, Christian Schnepel, Rhys Barker, Charlotte Morrill, Rachel Heath, Leonardo De Maria, Nicholas Turner, Nigel Scrutton

502

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Theoretical and Computational Chemistry

Periodic Law of Chemistry Overturns for Superheavy Elements

Chang-Su Cao, Han-Shi Hu, W. H. Eugen Schwarz, Jun Li

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Theoretical and Computational Chemistry

Standardization of chemical compounds using language modeling

Miruna T. Cretu, Alessandra Toniato, Alain C. Vaucher, Amol Thakkar, Amin Debabeche, Teodoro Laino

253

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Energy

Organic Electroactive Molecules for Li-Organic Hybrid Redox Flow Battery Application

RAJESH KUMAR SAHOO

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Inorganic Chemistry

Hydrogen over helium: A philosophical position

Rene Vernon

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Theoretical and Computational Chemistry

Slater transition methods for core-level electron binding energies

Subrata Jana, John Herbert

162

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Organic Chemistry

Synthesis of Stilbenes Using Various Catalysts and Investigation of their Optical Properties

Pelin Ulukan, Saron Catak, Erdal Ertas

251

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Energy

Influence of a Temperature Driven Structural Phase Transition on the Ionic Conductivity of Na6Mn(SO4)4 Vanthoffite System

Madhulika Mazumder, Swapan K Pati

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Theoretical and Computational Chemistry

Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

David F. Nippa, Kenneth Atz, Remo Hohler, Alex T. Müller, Andreas Marx, Christian Bartelmus, Georg Wuitschik, Irene Marzuoli, Vera Jost, Jens Wolfard, Martin Binder, Antonia F. Stepan, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider

1,831

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Biological and Medicinal Chemistry

Rapid Access to 2-Substituted Bicyclo[1.1.1]pentanes

David W. C. MacMillan, Olivia L. Garry, Michael Heilmann, Jingjia Chen, Yufan Liang, Xiaheng Zhang, Xiaoshen Ma, Charles S. Yeung, David Jonathan Bennett

2,928

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