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Copper-catalysed glutathione oxidation is accelerated by the anticancer thiosemicarbazone Dp44mT and further boosted at lower pH

Enrico Falcone, Alessandra Ritacca, Sonja Hager, Bertrand Vileno, Youssef El Khoury, Petra Hellwig, Christian Kowol, Petra Heffeter, Emilia Sicilia, Peter Faller

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Analytical Chemistry

Electrochemical Impedance Spectroscopy (EIS) Based Label-Free Immunosensors

Caoimhe Robinson, VUSLAT B. JUSKA, Alan O'Riordan

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Catalysis

Controlled nano-foam-structured ultra-micro device enables rapid, sensitive detection for biological and chemical sensing

VUSLAT B. JUSKA, GRAEME D. MAXWELL, ALAN O'RIORDAN

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Materials Chemistry

Revealing Structure-Property Relationships in Polybenzenoid Hydrocarbons with Interpretable Machine-Learning

Shachar Fite, Alexandra Wahab, Eno Paenurk, Zeev Gross, Renana Gershoni-Poranne

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Polymer Science

Identification of chitin allomorphs in poorly crystalline samples based on the complexation with ethylenediamine

Noriyuki Isobe, Yuto Kaku, Satoshi Okada, Sachiko Kawada, Keiko Tanaka, Yoshihiro Fujiwara, Chong Chen

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Nanoscience

Dynamics and biomedical application of novel superparamagnetic helical nanorobots

Suvra S. Laha, Debayan Dasgupta, Reshma V. R., Ramray Bhat, Deepak K. Saini, Ambarish Ghosh

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Catalysis

Structure-Reactivity Relationships of Buchwald-Type Phosphines in Nickel-Catalyzed Cross-Couplings

Samuel Newman-Stonebraker, Jason Wang, Philip Jeffrey, Abigail Doyle

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Organic Chemistry

Accessing Unusual Reactivity through Chelation-Promoted Bond Weakening

Robert Flowers, Nicholas Boekell, Caroline Bartulovich, Sandeepan Maity

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Analytical Chemistry

Finite Element Modelling of the Combined Faradaic and Electrostatic Contributions to the Voltammetric Response of Monolayer Redox Films

Katherine Levey, Martin Edwards, Henry White, Julie Macpherson

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Catalysis

Uncovering the Structure of Heterogeneous Catalysts Using Atomic Pair Distribution Function Analysis

Nora Zimmerli, Christoph R. Müller, Paula Abdala

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Theoretical and Computational Chemistry

Functional Output Regression for Machine Learning in Materials Science

Megumi Iwayama, Stephen Wu, Chang Liu, Ryo Yoshida

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Biological and Medicinal Chemistry

Fluorescent labeling of an analog showing activity against Mycobacterium tuberculosis.

Jacob Williams, Toby Long, Alexis Overton, Jerry Easdon

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Theoretical and Computational Chemistry

Towards the development of machine learning models to predict protein-protein interaction modulators

Bárbara I. Díaz-Eufracio, José L. Medina-Franco

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Organic Chemistry

Synthesis of Symmetric/Unsymmetric DPPE Derivatives via the Radical Difunctionalization of Ethylene: A Theory-Driven Approach

Hideaki Takano, Hitomi Katsuyama, Hiroki Hayashi, Wataru Kanna, Yu Harabuchi, Satoshi Maeda, Tsuyoshi Mita

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Theoretical and Computational Chemistry

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

Teffanie Goh, Riddhish Pandharkar, Laura Gagliardi

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Organic Chemistry

Direct Photochemical Route for Amine- and Catalyst-Free Synthesis of Azoxybenzene and Functional Azoxy Derivatives via Accessible Nitroarene Homocoupling under Ambient Conditions

Ali Yaghoubian, Gregory Hodgson, Marc Adler, Stefania Impellizzeri

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Chemical Engineering and Industrial Chemistry

Techno-economic analysis of atmospheric water generation by hybrid nanofluids to mitigate global water scarcity

Venkateswara Rao Kode, David Stuckenberg, Erick Went, Owen Erickson, Ethan Plumer

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Theoretical and Computational Chemistry

Neural Scaling of Deep Chemical Models

Nathan Frey, Ryan Soklaski, Simon Axelrod, Siddharth Samsi, Rafael Gomez-Bombarelli, Connor Coley, Vijay Gadepally

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Organic Chemistry

Biological filtration is resilient to wildfire ash-associated organic carbon threats to drinking water treatment

Emma Anne Jackson Blackburn, Monica B. Emelko, Sarah E. Dickson-Anderson, William B. Anderson

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Organic Chemistry

Chemical Evolution Reimagined

Moran Frenkel Pinter, Kavita Matange, Vahab Rajaei, John T Costner, Adelaide Robertson, Jennifer Seoyoung Kim, Anton S Petrov, Jessica C. Bowman, Loren Dean Williams

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Theoretical and Computational Chemistry

ELECTRON TRANSFER NETWORKS

Harry Gray

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Organic Chemistry

Synthesis and styrene copolymerization of novel dimethyl and dimethoxy ring-substituted octyl phenylcyanoacrylates

Martin S. Wasilewski, Grant W. Boyson, Georgina N. Canavesio, Sarah N. Keaton, Matthew R. Lee, Luke Meyer, Zoe A. Ryan, Diane S. Samon, Eric Seeger, Mahmood I. Shah, Rebeca M. Tojo Suárez, Anahi F. Toolabian, Bernadette C. Tudor, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas

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Agriculture and Food Chemistry

In silico Screening of Cyanobacterial and Food Bioactive Compounds to Predict Potential Inhibitors of COVID-19 Main protease (Mpro), Papain-like protease (PLpro) and RNA-dependent RNA polymerase (RdRp)

Brahmaiah Pendyala, Ankit Patras

3,106

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Theoretical and Computational Chemistry

Bring Chemical Intuition to Chips: Transferable Chemical-intuitive Model to Predict Photophysics of Organic Aggregates

Junyi Gong, Ziwei Deng, Huilin Xie, Zheng Zhao, Ben Zhong Tang

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Catalysis

How to Dope the Basal Plane of 2H-MoS2 to Boost the Hydrogen Evolution Reaction?

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

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Materials Chemistry

Exponential Water Uptake in Ionomer Membranes Results from Polymer Plasticization

Adam Barnett, John Karnes, Jibao Lu, Dale Major, James Oakdale, Kyle Grew, Joshua McClure, Valeria Molinero

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Catalysis

Electron-rich silicon containing phosphinanes for rapid Pd-catalyzed C-X coupling reactions

Sabrina Kräh, Iris Kachel, Oliver Trapp

134

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Analytical Chemistry

Spin labelling via metabolic glycoengineering for studying post-translational protein modification by electron paramagnetic resonance spectroscopy

Anna Rubailo, Valentin Wittmann, Malte Drescher

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Catalysis

A Designed Photoenzyme Promotes Enantioselective [2+2]-Cycloadditions via Triplet Energy Transfer

Jonathan S. Trimble, Rebecca Crawshaw, Florence J. Hardy, Colin W. Levy, Murray J.B. Brown, Douglas E. Fuerst, Derren Heyes, Richard Obexer, Anthony P. Green

241

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Biological and Medicinal Chemistry

Photocaged Activity-Based Probes for Spatiotemporal Detection of Protein S-sulfenylation in Living Cells

Jiahao Zhang, Haiyue Peng, Zi'an Chen, Guorui Li, Jing Huang

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Theoretical and Computational Chemistry

Core-hole delocalization for modeling X-ray spectroscopies: A cautionary tale

Iulia Brumboiu, Thomas Fransson

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Materials Chemistry

Hydrazide-Linked Covalent Organic Frameworks for Water Harvesting

Ha Nguyen, Cornelius Gropp, Nikita Hanikel, Anna Möckel, Alicia Lund, Omar Yaghi

1,139

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Physical Chemistry

Quantitative Dynamics of the Paradigmatic SN2 reaction OH− + CH3F on a Chemically Accurate Full-Dimensional Potential Energy Surface

Jie Qin, Yang Liu, Jun Li

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Polymer Science

Polymer-Induced Biofilms for Enhanced Biocatalysis

Pavan Adoni, Andrey Romanyuk, Tim Overton, Paco Fernandez-Trillo

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Materials Science

Untethered unidirectionally crawling gels driven by an asymmetry in contact forces

Aishwarya Pantula, Bibekananda Datta, Yupin Shi, Margaret Wang, Jiayu LIu, Siming Deng, Noah Cowan, Thao Nguyen, David Gracias

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Inorganic Chemistry

Magnetic order in a metal thiocyanate perovskite analogue

Matthew Cliffe, Oscar Fabelo, Laura Cañadillas Delgado

1,560

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Materials Chemistry

The origin of delayed polymorphism in molecular crystals under mechanochemical conditions

Kevin Linberg, Paulina Szymoniak, Andreas Schonhals, Franziska Emmerling, Adam Michalchuk

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Energy

Fluoro-Organosulfur Catholytes to Boost Lithium Primary Battery Energy

Haining Gao, Alejandro Sevilla, Gustavo Hobold, Aaron Melemed, Rui Guo, Simon Jones, Betar Gallant

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Analytical Chemistry

Micro-flow Size-Exclusion Chromatography for enhanced native Mass Spectrometry of proteins and protein complexes

Iro Konstantina Ventouri, Sharene Veelders, Marta Passamonti, Patrick Endres, Regina Roemling, Peter J. Schoenmakers, Govert W. Somsen, Rob Haselberg, Andrea F.G. Gargano

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Earth, Space, and Environmental Chemistry

Addressing Environmental- and Public Health through Urban Water Profiling of Emerging Contaminants in a South African Urban Setting

Edward Archer, Elizabeth Holton, James Fidal, Barbara Kasprzyk-Hordern, Alno Carstens, Ludwig Brocker, Thomas Kjeldsen, Gideon Wolfaardt

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Theoretical and Computational Chemistry

Chemical Multiverse: An Expanded View of Chemical Space

José L. Medina-Franco, Ana L. Chávez-Hernández, Edgar López-López, Fernanda I. Saldívar-González

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Earth, Space, and Environmental Chemistry

Base-Catalyzed Dehydrogenative Coupling of Formate Anions to Oxalates: Effect of Alkali Metal Cations

Atsushi Tahara, Aska Mori, Jun-ichiro Hayashi, Shinji Kudo

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Materials Chemistry

Rational Design of NIR-II AIEgens with Ultrahigh Quantum Yields for Photo- and Chemiluminescence Imaging

Hanchen Shen, Feiyi Sun, Xinyan Zhu, Jianyu Zhang, Xinwen Ou, Jianquan Zhang, Changhuo Xu, Herman H. Y. Sung, Ian D. Williams, Sijie Chen, Ryan T. K. Kwok, Jacky W. Y. Lam, Jianwei Sun, Fan Zhang, Ben Zhong Tang

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Materials Science

Conformal and superconformal chemical vapor deposition of silicon carbide coatings

Jing-Jia Huang, Christian Militzer, Charles Wijayawardhana, Urban Forsberg, Henrik Pedersen

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Chemical Engineering and Industrial Chemistry

Advanced materials engineering in historical gypsum plaster formulations

Moslem Mishmastnehi, Alexander Van Driessche, Glen Smales, Alicia Moya, Tomasz Stawski

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Organic Chemistry

Advances in the Development of Novel Green Liquids: Thymol/Water, Thymol/Urea and Thymol/Phenylacetic Acid as Innovative Hydrophobic Natural Deep Eutectic Solvents

Matteo Tiecco, Antonio Grillo, Edoardo Mosconi, Waldemar Kaiser, Tiziana Del Giacco, Raimondo Germani

106

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Organic Chemistry

A chemical catalyst enabling histone acylation with endogenous Acyl-CoA

Misuzu Habazaki, Shinsuke Mizumoto, Hidetoshi Kajino, Tomoya Kujirai, Hitoshi Kurumizaka, Shigehiro Kawashima, Kenzo Yamatsugu, Motomu Kanai

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Catalysis

Advanced Database Mining of Efficient Biocatalysts by Sequence and Structure Bioinformatics and Microfluidics

Michal Vasina, Pavel Vanacek, Jiri Hon, David Kovar, Hana Faldynova, Antonin Kunka, Tomas Buryska, Christoffel P. S. Badenhorst, Stanislav Mazurenko, David Bednar, Stavros Stavrakis, Uwe T. Bornscheuer, Andrew de Mello, Jiri Damborsky, Zbynek Prokop

339

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Analytical Chemistry

Mobile Phone-based Colorimetric Detection of Perfluorocarboxylic Acids using Porphyrin Hosts

Chloe M. Taylor, Michael C. Breadmore, Nathan L. Kilah

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Analytical Chemistry

Analysing binding stoichiometries in NMR titration experiments using Monte Carlo simulation and resampling techniques

Conrad Hübler

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Theoretical and Computational Chemistry

On the prospects of optical cycling in diatomic cations: Effects of transition metals, spin-orbit couplings, and multiple bonds

Paweł Wójcik, Eric R. Hudson, Anna I. Krylov

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Agriculture and Food Chemistry

Surfactin and surfactin-like production, purification, and application at marine environments

Leticia Dobler, Gabriela Coelho Breda, Patricia Maria Rocha, Wilza Kímilly Vital de Paiva, Everaldo Silvino dos Santos, Ricardo Rodrigues de Oliveira

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Theoretical and Computational Chemistry

Implementation of telescoping boxes in adaptive steered molecular dynamics (ASMD)

Yi Zhuang, Nikhil Thota, Stephen Quirk, Rigoberto Hernandez

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Organic Chemistry

Total Synthesis and Prediction of Ulodione Natural Products Guided by DFT Calculations.

Jacob Bestwick, David Jones, Helen Jones, Panagiotis Kalomenopoulos, Rafal Szabla, Andrew Lawrence

243

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Theoretical and Computational Chemistry

Droperidol as a Potential Inhibitor of Acyl-homoserine Lactone Synthase from A. baumannii: Insights from Virtual Screening, MD Simulations and MM/PBSA Calculations

Rajat Kumar Jha, Ekampreet Singh, Rameez Jabeer Khan, Ankit Kumar, Monika Jain, Jayaraman Muthukumaran, Amit Kumar Singh

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Biological and Medicinal Chemistry

Aza-SAHA Derivatives are Selective Histone Deacetylase 10 Chemical Probes That Inhibit Polyamine Deacetylation and Phenocopy HDAC10 Knockout

Raphael R. Steimbach, Corey J. Herbst-Gervasoni, Severin Lechner, Tracy Murray Stewart, Glynis Klinke, Johannes Ridinger, Magalie Géraldy, Gergely Tihanyi, Jackson R. Foley, Ulrike Uhrig, Bernhard Kuster, Gernot Poschet, Robert A. Casero, Guillaume Médard, Ina Oehme, David W. Christianson, Nikolas Gunkel, Aubry K. Miller

343

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Biological and Medicinal Chemistry

Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida, Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme.

Nicole E. Avalon, Jordan Nafie, Carolina De Marco Verissimo, Luke C. Warrensford, Sarah G. Dietrick, Amanda R. Pittman, Ryan M. Young, Fiona L. Kearns, Tracess Smalley, Jennifer M. Binning, John P. Dalton, Mark P. Johnson, H. Lee Woodcock, A. Louise Allcock, Bill J. Baker

534

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Organic Chemistry

Synthesis and styrene copolymerization of novel bromo, chloro, fluoro, and iodo ring-substituted octyl phenylcyanoacrylates

Aleksandra D. Deren, Luke R. Bench, Daniyal Chaudhary, Antoinette M. Defrenza, Ava E. Devaney, Shayla M. Emmett, Kristen Folkes, Jigisha J. Gohel, Mylena G. de S. Sena Sena, Omair S. Hussain, Massie Jones, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas

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Energy

Effect of Surface Roughness of Carbon Nanotube-based Catalyst Layer for Polymer Electrolyte Membrane Fuel Cell Performance

Tsuyohiko Fujigaya, Yin Kan　 Phua, Don Terrence Weerathunga, Dan Wu, Chaerin Kim, Samindi Jayawickrama, Naoki Tanaka

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Biological and Medicinal Chemistry

Double-Lariat Caged Morpholino Oligonucleotides for Optical Gene Silencing

Sankha Pattanayak, Alexander Deiters, James Chen

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Theoretical and Computational Chemistry

Understanding the differences of Danusertib’s Residence Time in Aurora Kinases A/B: Dissociation Paths and Key Residues Identified Using Conventional and Enhanced Molecular Dynamics Simulations.

Felipe Bravo-Moraga, Mauricio Bedoya Tabares, Ariela Vergara-Jaque, Jans Alzate-Morales

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Inorganic Chemistry

Photoinduced charge transfer from quantum dots measured by cyclic voltammetry

Micaela Homer, Ding-Yuan Kuo, Florence Dou, Brandi Cossairt

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Physical Chemistry

Charged small molecule binding to membranes in MD simulations evaluated against NMR experiments

Ricky Nencini, Samuli Ollila

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Materials Science

Influence of structural dynamics on cell uptake investigated with single-chain polymeric nanoparticles

Suiyang Liao, Lixia Wei, Arthur Boucheza, Francesco Stellacci

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Theoretical and Computational Chemistry

A computational investigation on the correlation of structure, stability, and reactivity of neutral and charged mono- and di-aluminium doped linear carbon chains (Al1,2C¬1-7)

surajit maity, Jarupula Ramesh

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Materials Chemistry

Novel superhard tetragonal BCN from crystal chemistry and first principles

Samir F. Matar, Vladimir L. Solozhenko

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Catalysis

Mechanism for acetate formation in electrochemical CO(2) reduction on Cu: Selectivity with potential, pH, and nanostructuring

Hendrik H. Heenen, Haeun Shin, Georg Kastlunger, Sean Overa, Joseph A. Gauthier, Feng Jiao, Karen Chan

1,095

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Materials Chemistry

Templating Effect of Diammonium Cations on Structural and Optical Properties of Lead Bromide Perovskites

Lorenzo Malavasi, Rossella Chiara, Marta Morana, Benedetta Albini, Pietro Galinetto, Annamaria Petrozza, Giulia Folpini, Andrea Olivati, Laura Chelazzi, Samuele Ciattini, Elvira Fantechi

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Organic Chemistry

Intense Molar Circular Dichroism in Fully Conjugated All-Carbon Macrocyclic 1,3-Butadiyne Linked pseudo-meta [2.2]Paracyclophanes

Eric Sidler, Patrick Zwick, Charlotte Kress, Ksenia Reznikova, Olaf Fuhr, Dieter Fenske, Marcel Mayor

197

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Energy

A Combined Photobiological-Photochemical Route to C10 Cycloalkane Jet Fuels from Carbon Dioxide via Isoprene

Anup Rana, Leandro Cid Gomes, João S. Rodrigues, Dalia M. M. Yacout, Hugo Arrou-Vignod, Johan Sjölander, Nathalie Proos Vedin, Ouissam El Bakouri, Karin Stensjö, Peter Lindblad, Leena Andersson, Cecilia Sundberg, Mathias Berglund, Pia Lindberg, Henrik Ottosson

402

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Theoretical and Computational Chemistry

Absolute binding free energy calculations improve enrichment of actives in virtual compound screening

Mudong Feng, Michael Gilson, Germano Heinzelmann

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Analytical Chemistry

Calculation of mass spectra with the QCxMS method for negatively and multiply charged molecules

Jeroen Koopman, Stefan Grimme

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Theoretical and Computational Chemistry

MoBioTools: A Toolkit to Setup QM/MM Calculations

Gustavo Cárdenas, Jesús Lucia-Tamudo, Henar Mateo-delaFuente, Vito F. Palmisano, Nuria Anguita-Ortiz, Lorena Ruano, Álvaro Pérez-Barcia, Sergio Díaz-Tendero, Marcos Mandado, Juan Jose Nogueira

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Polymer Science

Sequence-controlled polyhydroxyurethanes with tunable regioregularity obtained from biobased vicinal bis-cyclic carbonates

Victor Salvado, Marc Dolatkhani, Etienne Grau, Thomas Vidil, Henri Cramail

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Theoretical and Computational Chemistry

How Accurate is Density Functional Theory for Molecules in Electric Fields?

Tarek Scheele, Tim Neudecker

119

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Organic Chemistry

Accelerated Solid Phase Glycan Synthesis ASGS

Yasmeen Bakhatan, Israel Alshanski, Chieh-Kai Chan, Wei-Chih Lo, Po-Wei Lu, Pin-Hsuan Liao, Cheng-Chung Wang, Mattan Hurevich

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Biological and Medicinal Chemistry

Chemical catalyst/protein hybrid as artificial histone-modifying enzyme for epigenome manipulation

Akiko Fujimura, Hisashi Ishida, Tamiko Nozaki, Yuto Azumaya, Tadashi Ishiguro, Tomoya Kujirai, Hitoshi Kurumizaka, Hidetoshi Kono, Kenzo Yamatsugu, Shigehiro Kawashima, Motomu Kanai

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Polymer Science

Regular Solution Theory for Nonlinear Composition Dependency of Enantioselectivity by Mixed Micelle

Nozomu Suzuki

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Materials Chemistry

Rediscovering N-Methyltetranitropyrrole – A Versatile High Energy Material via Facile Two-step Eco-friendly Synthetic Approach

Vikranth Thaltiri, Shanmugapriya V, Yadagiri Thigulla, Pradeepta Panda

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Theoretical and Computational Chemistry

Y2Ti2O5S2 – a promising n-type oxysulphide for thermoelectric applications

Katarina Brlec, Kieran B. Spooner, Jonathan M. Skelton, David O. Scanlon

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Catalysis

Role of electronic structure on nitrate reduction to ammonium: a periodic journey

O. Quinn Carvalho, Rylee Marks, Hoan K.K. Nguyen, Molly E. Vitale-Sullivan, Selena C. Martinez, Liney Arnadottir, Kelsey A. Stoerzinger

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Materials Science

Effect of reducible and irreducible search space representations on adaptive design efficiency: a case study on maximizing packing fraction for solid rocket fuel propellant simulations

Sterling Baird, Jason R. Hall, Taylor D. Sparks

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Materials Chemistry

Remarkable Piezofluorochromism of an Organoboron Complex Containing [2.2]Paracyclophane

Shun Irii, Takuya Ogaki, Hana Miyashita, Kazutaka Nobori, Yoshiki Ozawa, Masaaki Abe, Hiroyasu Sato, Eisuke Ohta, Yasunori Matsui, Hiroshi Ikeda

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Biological and Medicinal Chemistry

An In Silico Explainable Multi-Parameter Optimization Approach for De Novo Drug Design Against Proteins from Central Nervous System

Navneet Bung, Sowmya Ramaswamy Krishnan, Arijit Roy

226

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Chemical Engineering and Industrial Chemistry

Towards a circular economy: sustainability assessment of biorefineries for green energy and polyphenolic production from biomass

Oseweuba Okoro, Lei Nie, Daria Podstawczyk, Amin Shavandi

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Analytical Chemistry

Oxidative coupling for facile, stable carbon modification with DNA and proteins

Amruta Karbelkar, Rachel Ahlmark, Gang Fan, Victoria Yang, Ariel Furst

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Energy

Beneficial vs. Inhibiting Passivation by the Native Lithium Solid Electrolyte Interphase Revealed by Electrochemical Li+ Exchange

Gustavo M. Hobold, Kyeong-Ho Kim, Betar M. Gallant

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Catalysis

A Comparative Mechanistic Analysis of Palladium- and Nickel-Catalyzed α,β-Dehydrogenation of Carbonyls via Organozinc Intermediates

Timothy Newhouse, Alexandra Bodnar, Suzanne Szewczyk, Yang Sun, Yifeng Chen, Anson Huang

177

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Theoretical and Computational Chemistry

Conformational energy benchmark for longer n-alkane chains

Sebastian Ehlert, Stefan Grimme, Andreas Hansen

263

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Theoretical and Computational Chemistry

Visualization of Electron Density Changes Along Chemical Reaction Pathways

Chance Lander, Vardhan Satalkar, Junjie Yang, Xiaoliang Pan, Zheng Pei, Aayushi Chatterji, Chungen Liu, Kenneth Nicholas, Robert Cichewicz, Zhibo Yang, Yihan Shao

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Catalysis

Identification of the catalytically dominant iron environment in iron- and nitrogen-doped carbon catalysts for the oxygen reduction reaction

Lingmei Ni, Charlotte Gallenkamp, Stephan Wagner, Eckhard Bill, Vera Krewald, Ulrike I. Kramm

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Earth, Space, and Environmental Chemistry

Comparing corrosion control treatments using a robust Bayesian generalized additive model

Benjamin F Trueman, Wendell James, Trevor Shu, Evelyne Doré, Graham A Gagnon

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Organic Chemistry

A General Entry to Ganoderma Meroterpenoids: Synthesis of Lingzhiol via Photoredox Catalysis

Thomas Magauer, Alexander Rode, Klaus Wurst

191

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Materials Science

Exploration of NaSICON Frameworks as Calcium-ion Battery Electrodes

Dereje Bekele Tekliye, Ankit Kumar, Xie Weihang, Thelakkattu Devassy Mercy, Pieremanuele Canepa, Gopalakrishnan Sai Gautam

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Organic Chemistry

A sustainable approach to amide bond formation via C-O bond cleavage of simple esters in water

Nanthini Rajendran, Kiruthigadevi Kamaraj, Saranya Janakiraman, Mary Saral A, Pierre. H. Dixneuf, Charles Beromeo Bheeter

242

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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

189

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Physical Chemistry

The microkinetics of ammonia synthesis: the effect of surface coverage on apparent activation energy and reaction order

Ryusei Morimoto, Takaya Ogawa

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Analytical Chemistry

When it is too much: Identifying butamben excess on the surface of pharmaceutical preformulation samples by Raman mapping

Hery Mitsutake, Gustavo Henrique Rodrigues da Silva, Eneida de Paula, Márcia Cristina Breitkreitz

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Analytical Chemistry

Laser-assisted surface activation for the fabrication of flexible non-enzymatic Cu-based sensors

Evgeniia Khairullina, Karolis Ratautas, Maxim Panov, Vladimir Andriianov, Sarunas Mickus, Alina Manshina, Gediminas Račiukaitis, Ilya Tumkin

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Analytical Chemistry

Effect of lipophilicity in oxyanions responsive Eu(III) complexes

Laura Grenier, Lea G Nielsen, Thomas Just Sørensen

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Catalysis

Equipping data-driven experiment planning for Self-driving Laboratories with semantic memory: case studies of transfer learning in chemical reaction optimization

Riley Hickman, Jurgis Ruža, Loïc Roch, Hermann Tribukait, Alberto García-Durán

126

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Agriculture and Food Chemistry

OOPS, the Ontology for Odor Perceptual Space: from molecular composition to sensory attributes of odor objects

Alice Roche, Nathalie Mejean Perrot, Thierry Thomas-Danguin

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Theoretical and Computational Chemistry

Metamorphosis of activated nitrogen to ammonia at metal-free ambient condition: A DFT based inquisition

Ratan Logdi, Arijit Bag, Ashwani Kumar Tiwari

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Organic Chemistry

Synthesis and styrene copolymerization of novel phenoxy and benzyloxy ring-substituted octyl phenylcyanoacrylates

Zena Ahmad, Burcin Asilturk, Dana R. Fasman, Erin R. Hocker, Sean P. Markey, Karina Martinez, Aisha Owens, Jasmine S. Ramirez, Oscar Rios, David Villegas, Jack N. Wiley, Lindsay M. Winders, Sara M. Rocus, William S. Schjerven, Gregory B Kharas

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Materials Science

Diadiponitrilelithium hexafluorophosphate: a soft-Solid Co-Crystalline Electrolyte Combining Advantages of Organic and Ceramic Electrolytes

Prabhat Prakash, Birane Fall, Jordan Aguirre, Parameswara Rao Chinnam, Sumanth Chereddy, Dmitriy Dikin, Arun Venkatnathan, Stephanie L. Wunder, Michael J. Zdilla

187

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Theoretical and Computational Chemistry

Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies

Abdulrahman Y. Zamani, Hrant P. Hratchian

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Earth, Space, and Environmental Chemistry

Life Cycle Assessment of CO2 emission from Multigeneration of Water-Electricity-Ammonia Scheme using Sunlight in arid/semi-arid region and Seawater through Pipeline

Takaya Ogawa, Yoko Imamura, Masaki Yoshida, Keiichi N. Ishihara, Ryuichi Fukuhara, Maisa'a W. Shammout, Mohammad R. Shatanawi, Eiji Yamasue

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Biological and Medicinal Chemistry

Activating the potent antimicrobial activities of gold nanoclusters against multidrug resistant Pseudomonas aeruginosa

William Ndugire, Dang Truong, N.G. Hasitha Raviranga, Jingzhe Lao, Olof Ramstrom, Mingdi Yan

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Biological and Medicinal Chemistry

Structure-based discovery of multitarget directed anti-inflammatory p-nitrophenyl hydrazones; molecular docking, drug-likeness, in-silico pharmacokinetics, and toxicity studies.

Sodeeq Babalola, Nosakhare Igie, Isaiah Odeyemi

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Chemical Engineering and Industrial Chemistry

Nutrient recovery from wastewater in India: A perspective from mass and energy balance for a sustainable circular economy

Sarath C. Gowd, Deepak Kumar, Richen Lin, Karthik Rajendran

145

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Materials Science

A Density Functional Theory Study of two-dimensional post-transition metal chalcogenides and halides for interfacial charge transport in Perovskite Solar Cells

Sri Kasi Matta, Cheng Tang, Anthony O'Mullane, Aijun Du, Salvy P Russo

119

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Biological and Medicinal Chemistry

Principles of Alternating Access in LeuT-fold Transporters: Commonalities and Divergences

Diego del Alamo, Jens Meiler, Hassane Mchaourab

106

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Organic Chemistry

Polymer-Bound Halogen Bonding Organocatalysis

Raffaella Papagna, Dana Kutzinski, Stefan Huber

124

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Materials Science

Highly stretchable ionically crosslinked acrylate elastomers based on polyelectrolyte complexes

Hongyi Cai, Zhongtong Wang, Yuval Vidavsky, Meredith N. Silberstein

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Energy

Cell-level Comparisons between Literature and Industry for Lithium-Sulfur, Lithium-Ion, Lithium-Oxygen, and other Next-Generation Batteries

Sterling Baird

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Energy

Review of Technical Criteria for High-Impact Battery Applications with Examples of Industry Performance

Sterling Baird

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Materials Science

Charge Transfer in Metallocene Intercalated Transition Metal Dichalcogenides

Ding-Yuan Kuo, Peter Rice, Simone Raugei, Brandi Cossairt

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Biological and Medicinal Chemistry

Chemosensitivity–Gene Expression Correlations and Functional Enrichment Analysis Provide Insight into the Mechanism of Action of a Platinum–Acridine Anticancer Agent

Haoqing Wu, Ulrich Bierbach

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Analytical Chemistry

Interactive Software for Visualization of Non-Targeted Mass Spectrometry Data – FluoroMatch Visualizer

Jeremy Koelmel, Paul Stelben, David Godri, Jiarong Qi, Carrie McDonough, David Dukes, Juan Aristizabal-Henao, John Bowden, Sandi Sternberg, Emma Rennie, Krystal Godri Pollitt

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Theoretical and Computational Chemistry

Identification of Potential SARS-CoV-2 Inhibitors Using Flexible Docking Based Drug Repurposing of Antivirals

Luke Warrensford, Amanda Pittman, Fiona Kearns, Jordan Hale, Kira Astronskas, Steven Austin, Ryan Young, Louise Allcock, Sarah Dietrick, Bill Baker, Henry Lee Woodcock

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Theoretical and Computational Chemistry

Extension of Natural Reaction Orbital Approach to Multiconfigurational Wavefunctions

Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu

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Theoretical and Computational Chemistry

Explaining structure-activity relationships using locally faithful surrogate models

Heta A. Gandhi, Andrew D. White

193

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Organic Chemistry

Carbodiimide-induced formation of transient polyether cages

Mohammad Mosharraf Hossain, Isuru M. Jayalath, Renuka Baral, C. Scott Hartley

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Analytical Chemistry

SMART-metabolite-ID: Semi-automatic and reliable identification of metabolites from complex mixtures by correlation of 1H NMR, MS and LC data

Stephanie Watermann, Marie-Christin Bode, Thomas Hackl

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Materials Chemistry

Mechanochemical synthesis of inverse vulcanized polymers

Peiyao Yan, Wei Zhao, Fiona McBride, Diana Cai, Joseph Dale, Veronica Hanna, Tom Hasell

148

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Analytical Chemistry

In-situ Multi-Mode Extraction (iMME) sampler for a wide-scope multi-residue analysis of > 100 chemicals of emerging concern (CEC) and antimicrobial resistance genes in the aqueous environment in urban areas and remote (off-the-grid) locations

Natalie Sims, Elizabeth Holton, Edward Archer, Merelize Botes, Gideon Wolfaardt, Barbara Kasprzyk-Hordern

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Materials Science

Crystallize it before it diffuses: Kinetic stabilization of thin-film phosphorus-rich semiconductor CuP2

Andrea Crovetto, Danny Kojda, Feng Yi, Karen N. Heinselman, David A. LaVan, Klaus Habicht, Thomas Unold, Andriy Zakutayev

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Nanoscience

Ortho-substituted aryldiazonium design for defect configuration-controlled photoluminescent functionalization of chiral single-walled carbon nanotubes

Boda Yu, Sadahito Naka, Haruka Aoki, Koichiro Kato, Tsuyohiko Fujigaya, Tomohiro Shiraki

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Organic Chemistry

Exploring the Combinatorial Explosion of Amine–Acid Reaction Space via Graph Editing

Rui Zhang, Babak Mahjour, Tim Cernak

139

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Agriculture and Food Chemistry

Absence of Relevant Thermal Conversion of Cannabidiol (CBD) to Tetrahydrocannabinol (THC) in E-Cigarette Vapor and Low-THC Cannabis Smoke

Pascal Hindelang, Andreas Scharinger, Patricia Golombek, Miriam Laible, Sandra Tamosaite, Stephan G. Walch, Dirk W. Lachenmeier

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Materials Chemistry

Thermally activated and aggregation-regulated excitonic coupling enable emissive high-lying triplet excitons

Tao Wang, Joydip De, Sen Wu, Abhishek Kumar Gupta, Eli Zysman-Colman

164

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Nanoscience

High Humidity Shaker Aging to Access Chitin and Cellulose Nanocrystals

Tony Jin, Tracy Liu, Faezeh Hajiali, Madison Santos, Yali Liu, Davis Kurdyla, Sophie Regnier, Sabahudin Hrapovich, Edmond Lam, Audrey Moores

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Theoretical and Computational Chemistry

The Magnetic and Electronic Structural Properties of the S3 State of Nature’s Water Oxidising Complex: A Combined Study in ELDOR-Detected Nuclear Magnetic Resonance Spectral Simulation and Broken Symmetry Density Functional Theory

Ciarán J. Rogers, Olivia Hardwick, Thomas A. Corry, Felix Rummel, David Collison, Alice M. Bowen, Patrick J. O'Malley

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Theoretical and Computational Chemistry

Electronic Structure, Vibrational Spectra and Probing of Spin-states of Tetra-coordinated Iron(II) Porphyrins

Aritra Mukhopadhyaya, Munish Sharma, Peter M. Oppeneer, Md. Ehesan Ali

1,626

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Organic Chemistry

A combined DFT-predictive and experimental exploration of the sensitivity towards nucleofuge variation in zwitterionic intermediates relating to mechanistic models for unimolecular chemical generation and trapping of free C2 and alternative bimolecular pathways involving no free C2.

Henry Rzepa, Miki Arita, Kazunori Miyamoto, Masanobu Uchiyama

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Polymer Science

Ring-Opening Metathesis Polymerization of Pyridinonorbornenes Synthesized from 2,3-Pyridynes

Sarah N. Hancock, Nattawut Yuntawattana, Sara M. Valdez, Quentin Michaudel

145

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Organic Chemistry

Development of a novel PKC ligand using machine learning model: synthesis and PKC surrogate binding of the simplified analogues of alotaketals

Jumpei Maki, Asami Oshimura, Chihiro Tsukano, Ryo Yanagita, Yutaka Saito, Yasubumi Sakakibara, Kazuhiro Irie

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Catalysis

Nitrile, Imine and Amide Reduction Using Tropylium Catalyst

Son Hoai Doan, Thanh Vinh Nguyen

181

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Theoretical and Computational Chemistry

Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

Arturo Sauza-de la Vega, Riddhish Pandharkar, Gautam D. Stroscio, Arup Sarkar, Donald G. Truhlar, Laura Gagliardi

130

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Organic Chemistry

A revised synthesis of 6-alkoxy-2-aminopurines with late-stage convergence allowing for increased molecular complexity

Lavleen Mader, John Hayward, Lisa Porter, John Trant

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Biological and Medicinal Chemistry

A Photo-triggered Wittig-Cyclization for Detecting and Sequencing 5-Formylcytidine in RNA

Liang Cheng, Xiao-Yang Jin, Zu-Rui Huang, Da-Li Han, Li-Jun Xie, Li Liu

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Organic Chemistry

Vaping Cannabinoid Acetates Leads to Ketene Formation

Robert Strongin, Kaelas Munger, Robert Jensen

1,986

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Organometallic Chemistry

Cyclooctatetraenide-Based Single-Ion Magnets Featuring Bulky Cyclopentadienyl Ligand

Maciej Damian Korzyński, Moritz Bernhardt, Vladyslav Romankov, Jan Dreiser, Guy Matmon, Fabrice Pointillart, Boris Le Guennic, Olivier Cador, Christophe Copéret

157

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Nanoscience

Tailoring CsPbBr3 Growth Via Non-Polar Solvent Choice and Heating Method

Hediyeh Zamani, Tsung-Hsing Chiang, Kaylie R. Klotz, Annie J. Hsu, Mathew M. Maye

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Energy

The annual-hydrogen-yield-climatic-response ratio: evaluating the real-life performance of integrated solar water splitting devices

Moritz Kölbach, Oliver Höhn, Kira Rehfeld, Manuel Finkbeiner, James Barry, Matthias M. May

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Physical Chemistry

Adsorption Free Energy Predicts Amyloid Protein Nucleation Rates

Zenon Toprakcioglu, Ayaka Kamada, Thomas Michaels, Mengqi Xie, Johannes Krausser, Jiapeng Wei, Andela Saric, Michele Vendruscolo, Tuomas Knowles

204

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Catalysis

Force-based method to determine the potential dependence in electrochemical barriers

Sudarshan Vijay, Georg Kastlunger, Joseph A Gauthier, Anjli Patel, Karen Chan

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Earth, Space, and Environmental Chemistry

Dimensionless parameters and numbers controlling PFAS transport in unsaturated porous media

Wentao Jiao, Xiaoxing Li, Mingxiu Zhan, Rui Wu, Yongping Shan, Chenchen Zhang, Yongguang Yin, John Giesy

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Physical Chemistry

Hidden ordered structure in the archetypical Fe(pyrazine)[Pt(CN)4 ] spin-crossover porous coordination compound

Angel Fernandez Blanco, Lorenzo A. Mariano, Lucia Piñeiro-López, Jose Antonio Real, Jose Sanchez Costa, Roberta Poloni, Jose Alberto Rodríguez-Velamazán

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Catalysis

Moving Beyond Cyanoarene Thermally Activated Delayed Fluorescence Compounds as Photocatalysts: An Assessment of the Performance of a Pyrimidyl Sulfone Photocatalyst in Comparison to 4CzIPN

Megan Bryden, Francis Millward, Tomas Matulaitis, Dongyang Chen, Marco Villa, Andrea Fermi, Sultan Cetin, Paola Ceroni, Eli Zysman-Colman

227

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Chemical Engineering and Industrial Chemistry

Cathode Side Transport Phenomena Investigation and Multi-Objective Optimization of a Tapered Parallel Flow Field PEMFC

Mehrdad Ghasabehi, Ali Jabbary, Mehrzad Shams

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Organic Chemistry

Synthesis and styrene copolymerization of novel alkoxy ring-substituted octyl phenylcyanoacrylates

David R. Graykowski, Marlena D. Hadas, Marianna C. Haddad, Jacqueline Jimenez, Marcelina A. Skowronski, Jade D. Smith, Brendan S. Van Voorhis, Zoe M. Varsbergs, Sara M. Rocus, William S. Schjerven, Gregory B Kharas

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Catalysis

A Review on Removal of Carbon Dioxide (CO2) using Zeolitic Imidazolate Frameworks: Adsorption and Conversion via Catalysis

Hani Nasser Abdelhamid

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Chemical Engineering and Industrial Chemistry

A 3D Printer in the lab: not only a toy

Mussel-Inspired Surface Coating to Stabilize and Functionalize Supramolecular J-Aggregate Nanotubes Composed of Amphiphilic Cyanine Dyes

Yipeng Zhang, He Lou, Wei Zhang, Mingfeng Wang

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Organic Chemistry

Selective reductions of ketones in the presence of aldehydes with Chiralidon a superabsorbed alcohol dehydrogenase - a "green" metal free alternative to the Luche-reduction

Guenter Jeromin, Eugen Huber

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Organometallic Chemistry

Alkyne insertion into Cu-Al bonds: control of regio-/stereo-chemistry and selective functionalization to form copper acyl compounds

Caitilín McManus, Simon Aldridge

170

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Physical Chemistry

Two-Dimensional Confinement for Generating Thin Single Crystals for Time-Resolved Electron Diffraction and Spectroscopy: An Intramolecular Proton Transfer Study

Hyein Hwang, Vandana Tiwari, Hong-Guang Duan, Simon F. Bittmann, Friedjof Tellkamp, Ajay Jha, R. J. Dwayne Miller

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Organic Chemistry

Lewis Acid Mediated Coupling of Silyloxyallylsilanes and Ortholactones: A Convergent, Fragment-Coupling Approach to Functionalized Spiroketals

Kate Marshall, Matthew Cook

121

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Nanoscience

Gold stabilized Carbon Chains Crystals in Large Scale Quantities

J. Jesus Velazquez, Daniel Bahena, John Sanchez, Alexander Lehr, Roman Caudillo, Guowu Lin, Guillermo Calero, Robert Whetten, Miguel Jose Yacaman

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Biological and Medicinal Chemistry

Heteromultivalency enables enhanced detection of nucleic acid mutations

Brendan Deal, Rong Ma, Hiroaki Ogasawara, James Kindt, Khalid Salaita

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Catalysis

Mechanochemical synthesis of structurally well-defined graphitic phosphorus-linked carbon nitride (g-PCN) with water splitting activity

Blaine Fiss, Georgia Douglas, Michael Ferguson, Jorge Becerra, Jesus Valdez, Trong-On Do, Tomislav Friscic, Audrey Moores

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Materials Chemistry

3D and 2D aromaticies: Like oil and water? The case of benzocarborane derivatives and 3D/3D fusions

Miquel Solà, Jordi Poater, Francesc Teixidor, Clara Viñas

137

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Physical Chemistry

A Kinetic Model for Predicting Trace Gas Uptake and Reaction

Kevin Wilson, Alexander Prophet, Megan Willis

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Inorganic Chemistry

Elucidation of Complex Triplet Excited State Dynamics in Pd(II) Biladiene Tetrapyrroles

Shea Martin, Gil Repa, Robert Hamburger, Craig Pointer, Kaytlin Ward, Trong-Nhan Pham, Maxwell Martin, Joel Rosenthal, Lisa Fredin, Elizabeth Young

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Materials Chemistry

Plasmon Manipulation by Post-Transition Metal Alloying

Maria Fonseca Guzman, Melissa King, Noah Mason, Michael Ross

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Physical Chemistry

Controlled microfluidic droplet acoustoinjection on one chip

Christoph Frey, Jacqueline A. De Lora, Timotheus Jahnke, Yuanzhen Wang, Sebastian Weber, Ilia Platzman, Joachim P. Spatz

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Catalysis

Tuning Ionic Screening to Accelerate Electrochemical CO2 Reduction in Ionic Liquid Electrolytes

Beichen Liu, Wenxiao Guo, Matthew Gebbie

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Organic Chemistry

Light-fuelled dissipative replication and selection in evolvable biomimetic chemical networks

Éva Bartus, Beáta Mag, Áron Bajcsi, Attila Tököli, Gábor Kecskeméti, Edit Wéber, Zoltán Kele, Gabriel Fenteany, Tamás A. Martinek

299

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Catalysis

Pd-Au nanostructured electrocatalysts with tunable compositions for formic acid oxidation

Elena Plaza-Mayoral, Inês Jordão Pereira, Kim Nicole Dalby, Kim Degn Jensen, Ib Chorkendorff, Hanne Falsig, Paula Sebastián-Pascual, María Escudero-Escribano

219

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Biological and Medicinal Chemistry

Microwave-assisted radiolabelling of 52Mn-porphyrins: applications in cell and liposome radiolabelling

Peter J. Gawne, Sara M. A. Pinto, Karin M. Nielsen, George P. Keeling, Mariette M. Pereira, Rafael T. M. de Rosales

155

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Nanoscience

Cell Wall Disintegration Induces Dent Formation on Wood Nanocellulose Surfaces: the Origin of Diverse Defects in Sustainable Fibrillar Materials

Tomoki Ito, Kazuho Daicho, Shuji Fujisawa, Tsuguyuki Saito, Kayoko Kobayashi

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Nanoscience

Direct imaging of the alternating disordered and crystalline structure of cellulose fibrils via super-resolution fluorescence microscopy

Mouhanad Babi, Anthony Palermo, Tiffany Abitbol, Ayodele Fatona, Victoria Jarvis, Akanksha Nayak, Emily Cranston, Jose Moran-Mirabal

142

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Physical Chemistry

Density Layering During Gaseous Diffusion in Carbon Nanotubes: An Analytic Model

Douglas Barlow, Fenner Colson

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Catalysis

Palladium Nanocrystals-embedded Covalent Organic Framework ([email protected]) as Efficient Catalyst for Heck Cross-Coupling Reaction

Hani Nasser Abdelhamid, Ahmed R Abdellah, Abu-Bakr AAM El-Adasy, Ahmed A Atalla, Kamal I Ali

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Catalysis

An Asymmetric sp3–sp3 Cross-Electrophile Coupling Using Biocatalysis

Haigen Fu, Jingzhe Cao, Tianzhang Qiao, Yuyin Qi, Simon Charnock, Samuel Garfinkle, Todd Hyster

566

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Agriculture and Food Chemistry

Protein-Induced Delubrication: How plant-based and dairy proteins affect mouthfeel

Sorin-Cristian Vladescu, Maria Gonzalez Agurto, Connor Myant, Michael Boehm, Stefan Baier, Gleb Yakubov, Guy Carpenter, Tom Reddyhoff

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Physical Chemistry

Two types of liquid phase separation induced by soft centrifugation in aqueous ethyl acetate using ethanol as co-solvent

Helmut Coelfen, Rose Rosenberg, Dirk Haffke, Simon Stemplinger, Thomas Zemb, Dominik Horinek

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Physical Chemistry

Hidden dynamics of noble-metal-bound thiol monolayers revealed by SERS-monitored entropy-driven exchange of cysteine isotopologues

Marcin Witkowski, Agata Królikowska, Janusz Cukras, Wojciech Dzwolak

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Catalysis

Thioester Mediated Biocatalytic Amide Bond Synthesis with In Situ Thiol Recycling

Christian Schnepel, Laura Rodriguez-Perez, Yuqi Yu, Antonio Angelastro, Rachel S. Heath, Max Lubberink, Francesco Falcioni, Keith Mulholland, Martin A. Hayes, Nicholas J. Turner, Sabine L. Flitsch

482

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Chemical Engineering and Industrial Chemistry

Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state

Nils Edvin Richard Zimmermann, Gabriela Guevara-Carrion, Jadran Vrabec, Niels Hansen

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Materials Chemistry

Flexible CO2 sensor architecture with selective nitrogen functionalities by one-step laser-induced conversion of versatile organic ink

Huize Wang, Charles Otieno Ogolla, Gyanendra Panchal, Marco Hepp, Simon Delacroix, Daniel Cruz, Danny Kojda, Jim Ciston, Colin Ophus, Axel Knop-Gericke, Klaus Habicht, Benjamin Butz, Volker Strauss

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Chemical Education

Anomalous viscosity of a racemate: a simple experiment demonstrating chirally induced spin selectivity

Ekin Daplan, Umberto Terranova, Luca Turin

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Nanoscience

A Neural Network Potential with Rigorous Treatment of Long-Range Dispersion

Nazanin Rezajooei, Tu Nguyen Thien Phuc, Erin Johnson, Christopher Rowley

127

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Organic Chemistry

Photochemical Synthesis of (2E,4Z)-5-(anthracen-9-yl)-2-cyanopenta-2,4-dienamide

RABIH O. AL-KAYSI, Raghad Almuzarie, Imadul Islam, Christopher J. Bardeen

106

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Physical Chemistry

Pushing and pulling on OH- and H3O+ with electric fields across water’s surface

Kamal Ray, Aditya Limaye, Ka Chon Ng, Ankur Saha, Sucheol Shin, Marie-Pierre Gaigeot, Simone Pezzotti, Adam Willard, Heather Allen

496

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Analytical Chemistry

Sequence Specific Phosphopeptide Enrichment of ZAP-70 regulatory motifs using epitope-imprinted polymer complements

Anil Incel, Sudhirkumar Shinde, Ignacio A. Diez, Maria M. Stollenwerk, Ole N. Jensen, Börje Sellergren

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Nanoscience

Plasmonic Nanoscale Temperature Shaping on a Single Titanium Nitride Nanostructure

Mamoru Tamura, Takuya Iida, Kenji Setoura

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Organic Chemistry

One Stone Three Birds: Regiodivergent Access to Amino-Substituted Benzophospholes and Their Structure–Property Relationships

Jiahao Zhu, Lili Wang, Zheng Duan

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Catalysis

E-selective Semi-hydrogenation of Alkynes Under Mild Conditions by a Diruthenium Hydride Complex

Cody Bernard Beek, Lars Killian, Martin Lutz, Markus Weingarth, Arun Asundi, Ritimukta Sarangi, Robertus J. M. Klein Gebbink, Daniël Laurens Broere

157

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Inorganic Chemistry

Increased CO2 affinity and adsorption selectivity in MOF-801 fluorinated analogues

Diletta Morelli Venturi, Maria Sole Notari, Roberto Bondi, Edoardo Mosconi, Waldemar Kaiser, Giorgio Mercuri, Giuliano Giambastiani, Andrea Rossin, Marco Taddei, Ferdinando Costantino

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Catalysis

Unraveling the Electrocatalytic Reduction Mechanism of Enols on Copper in Aqueous Media

Zhihao Cui, Xing'an Dong, Sung Gu Cho, Weidong Dai, Fan Dong, Anne C. Co

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Catalysis

Active states during the reduction of CO2 by an MoS2 electrocatalyst

Khagesh Kumar, Sasawat Jamnuch, Leily Majidi, Saurabh Misal, Alireza Ahmadiparidari, Michael Dato, George Sterbinsky, Tianpin Wu, Amin Salehi-Khojin, Tod Pascal, Jordi Cabana

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Energy

Connecting material properties and redox flow cell cycling performance through analytical zero-dimensional models

Bertrand Neyhouse, Jonathan Lee, Fikile Brushett

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Biological and Medicinal Chemistry

Linker-dependent folding rationalizes PROTAC cell permeability

Vasanthanathan Poongavanam, Yoseph Atilaw, Stephan Siegel, Anja Giese, Lutz Lehmann, Daniel Meibom, Mate Erdelyi, Jan Kihlberg

2,399

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Theoretical and Computational Chemistry

Development of Machine Learning Models to Predict a Chemical’s Anti-SARS-CoV-2 Activities

Beihong Ji, Yuhui Wu, Elena N Thomas, Jocelyn N Edwards, Xibing He, Junmei Wang

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Organic Chemistry

Activation of Alkyl Chlorides Enabled by Zirconocene and Photoredox Catalysis

Toshimasa Okita, Kazuhiro Aida, Keisuke Tanaka, Eisuke Ota, Junichiro Yamaguchi

502

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Catalysis

Remote C(sp3)—H insertion into non-activated bonds: rapid construction of an added-value molecular diverse library

Rubén Miguélez, Carlos Rodríguez-Arias, Pavel Mykhailiuk, José M. González, Pablo Barrio

610

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Physical Chemistry

Revealing Carbon Capture Chemistry with 17-Oxygen NMR Spectroscopy

Astrid Berge, Suzi Pugh, Marion Short, Chanjot Kaur, Ziheng Lu, Jung-Hoon Lee, Chris Pickard, Abdelhamid Sayari, Alexander Forse

397

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Energy

Enhancing the capacity of supercapacitive swing adsorption CO2 capture by tuning charging protocols

Trevor Binford, Grace Mapstone, Israel Temprano, Alexander Forse

431

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Catalysis

Solvent Dependence on Cooperative Vibrational Strong Coupling and Cavity Catalysis

Jaibir Singh, Jyoti Lather, Jino GEORGE

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Organic Chemistry

Enantioselective para-C(sp2)-H Functionalization of Alkyl Benzene Derivatives via Cooperative Catalysis of Gold/Chiral Bronsted Acid

Xun-Shen Liu, Zhiqiong Tang, Zhikun Zhang, Lei Zhao, Lu Liu

331

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Physical Chemistry

Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide vs. Non-Amide Carbonyls

Steven Fried, Chu Zheng, Yuezhi Mao, Thomas Markland, Steven Boxer

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Catalysis

Biocatalytic Carbene Transfer Using Diazirines

Nicholas Porter, Emma Danelius, Tamir Gonen, Frances Arnold

474

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Biological and Medicinal Chemistry

Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1

Ina Poehner, Antonio Quotadamo, Joanna Panecka-Hofman, Rosaria Luciani, Matteo Santucci, Pasquale Linciano, Giacomo Landi, Flavio Di Pisa, Lucia Dello Iacono, Cecilia Pozzi, Stefano Mangani, Sheraz Gul, Gesa Witt, Bernhard Ellinger, Maria Kuzikov, Nuno Santarem, Anabela Cordeiro-da-Silva, Maria Paola Costi, Alberto Venturelli, Rebecca Wade

838

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Energy

Extending and Automating Quantitative Microelectrode Voltammetry through an Oblate Spheroidal Coordinate Framework

Alexis M. Fenton, Jr., Bertrand J. Neyhouse, Kevin M. Tenny, Yet-Ming Chiang, Fikile R. Brushett

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Analytical Chemistry

Rapid GC-MS as a Screening Tool for Forensic Fire Debris Analysis

Briana Capistran, Edward Sisco

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Earth, Space, and Environmental Chemistry

Coupled interfacial and bulk kinetics govern the timescales of multiphase ozonolysis reactions

Megan Willis, Kevin Wilson

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Catalysis

Gradient bundle analysis of ketosteroid isomerase

Timothy Wilson, Amanda Morgenstern, Anastassia Alexandrova, Mark Eberhart

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Catalysis

Selectivity and Intrinsic Activity of Functionalized Cu Surfaces: Can the CO2 Reduction Reaction be Improved on Cu?

Oliver Christensen, Siqi Zhao, Zhaozong Sun, Alexander Bagger, Jeppe Vang Lauritsen, Steen Uttrup Pedersen, Kim Daasbjerg, Jan Rossmeisl

478

Downloads

Catalysis

Plasmonic Photocatalysis in Aqueous Solution: Assessing the Contribution of Thermal Effects and Evaluating the Role of Photogenerated ROS

Yoel Negrín-Montecelo, Charlène Brissaud, Jean-Yves Piquemal, Alexander O. Govorov, Miguel A. Correa-Duarte, Lucas V. Besteiro, Miguel Comesana-Hermo

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Catalysis

Decoding Regioselective Reaction Mechanism of the Gentisic Acid Catalyzed by Gentisate 1,2-Dioxygenase Enzyme

Rounak Nath, Rabindranath Manna, Ankan Paul

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Physical Chemistry

Anomalous excited state behaviour of purine tautomers -- an excited dynamics study

Satyajit Mandal, Varadharajan Srinivasan

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Inorganic Chemistry

An [FeIII8] molecular oxyhydroxide

Euan Brechin, Daniel Cutler, Marco Coletta, Mukesh Singh, Angelos Canaj, Laura McCormick, Simon Coles, Jürgen Schnack

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Energy

The role of lead precursors in driving competitive crystallization reactions during the formation of 2D perovskites

Leo Sahaya Daphne Antony, Gianluca Grimaldi, Lukas Helmbrecht, Arno van der Weijden, Imme Schuringa, Juliane Borchert, Bruno Ehrler, Willem L. Noorduin, Esther Alarcon-Llado

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Chemical Education

Improving education in electrochemistry via a modeling approach and focusing on green chemistry applications

Rosaria Ciriminna, Mina Ghahremani, Fahimeh Varmaghani, Babak Karimi, Mario Pagliaro

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Energy

Conductivity enhancement within garnet-rich polymer composite electrolytes via the addition of succinonitrile

Vanita Vanita, Aamir Iqbal Waidha, Sandeep Yadav, Joerg J. Schneider, Oliver Clemens

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Physical Chemistry

Charge transport across dynamic covalent chemical bridges

Zelin Miao, Timothy Quainoo, Thomas Czyszczon-Burton, Nils Rotthowe, Joseph Parr, Zhen-Fei Liu, Michael Inkpen

181

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Organic Chemistry

A Highly Stereoselective Claisen-Sakurai Approach to Densely Functionalized Cyclopentenols

Matthew Cook, Ksenia Stankevich

140

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Materials Science

Conductive SWCNT/PDMS bottlebrush elastomers for ultrasoft electronics

Pengfei Xu, Shaojia Wang, Angela Lin, Hyun-Kee Min, Zhanfeng Zhou, Xi Huang, Helen Tran, Xinyu Liu

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Theoretical and Computational Chemistry

Capturing Molecular Interactions in Graph Neural Networks: A Case Study in Multi-Component Phase Equilibrium

Shiyi Qin, Shengli Jiang, Jianping Li, Prasanna Balaprakash, Reid Van Lehn, Victor Zavala

218

Downloads

Biological and Medicinal Chemistry

Cell-sized asymmetric phospholipid–amphiphilic protein vesicles with growth, fission, and molecule transportation

Masato Suzuki, Koki Kamiya

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Theoretical and Computational Chemistry

Dynamic community detection decouples hierarchical timescale behavior of complex chemical systems

Neda Zarayeneh, Nitesh Kumar, Ananth Kalyanaraman, Aurora Clark

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Theoretical and Computational Chemistry

Multi-Task Deep Neural Networks for Ames Mutagenicity Prediction

María Jimena Martínez, María Virginia Sabando, Axel J. Soto, Carlos Roca, Carlos Requena-Triguero, Nuria E. Campillo, Juan A. Páez, Ignacio Ponzoni

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Chemical Education

Development, Implementation, and Evaluation of a Graduate Student-Led Transfer Student Mentorship Program

Audrey Reeves, Amanda Bischoff, Brice Yates, Daniel Brauer, Anne Baranger

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Organic Chemistry

Heptagon-embedded π-Expanded Thieno- and N-Methylpyrrolo-pyridazines with Substantial Out-of-plane Dipole Moment

Masato Hisada, Daiki Shimizu, Kenji Matsuda

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Theoretical and Computational Chemistry

Structure and Dynamics of Adsorbed Dopamine on Solvated Carbon Nanotubes and in a CNT Groove

Qizhang Jia, B. Jill Venton, Kateri H. DuBay

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Organic Chemistry

Synthesis of Highly Congested Tertiary Alcohols via the [3,3] Radical Deconstruction of Breslow Intermediates

Roger Machín Rivera, Nikolas Burton, Luke Call, Marshall Tomat, Vincent Lindsay

139

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Materials Chemistry

Enhancing the Performance of Layered Metal-Organic Framework Supercapacitors by Coordination Modulation

Jamie W. Gittins, Chloe J. Balhatchet, Simon M. Fairclough, Alexander C. Forse

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Polymer Science

Molecular Signatures of the Glass Transition in Polymers

Tianyi Jin, Connor Coley, Alfredo Alexander-Katz

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Organic Chemistry

Synthesis and styrene copolymerization of novel alkyl ring-substituted octyl phenylcyanoacrylates

Martin S. Wasilewski, Jude Al Abosy, Ahmad Albareedi, Alexis Albrecht, Cheyenne L. Angus, Shrustiben B. Brahmbhatt, Kyra J. Buenaventura, Kristi A. Debruzzi, Asha E. Farah, Sara M. Rocus, William S. Schjerven, Gregory B Kharas

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Organic Chemistry

Design of catalytic metal-organic assemblies via shape complementarity and conformational constraints in dual curvature ligands

Cui-Lian Liu, Eduard Bobylev, Brice Kauffmann, Koen Robeyns, Yann Garcia, Joost Reek, Michael Singleton

244

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Biological and Medicinal Chemistry

Soft drug-inhibitors for the epigenetic targets Lysine-Specific Demethylase 1 (LSD1) and Histone Deacetylases (HDACs)

Johannes Seitz, Marina Auth, Pavlos Tzortzoglou, Mirjam Hau, Johannes Schulz-Fincke, Dominica Willmann, Eric Metzger, Roland Schüle, Manfred Jung

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Chemical Engineering and Industrial Chemistry

2-step lignin-first catalytic fractionation with bifunctional Pd/beta-zeolite catalyst in a flow-through reactor

Alexei Kramarenko, Alperen Uslu, Deniz Etit, Fernanda Neira DAngelo

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Organic Chemistry

Remote-controlled exchange rates by photoswitchable internal catalysis of dynamic covalent bonds

David Barsoum, Viraj Kirinda, Boyeong Kang, Julia Kalow

522

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Organic Chemistry

Regioselective anti-Silyllithiation of Propargylic Alcohols

Somnath N. Karad, Hayate Saito, Jun Shimokawa, Hideki Yorimitsu

333

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Biological and Medicinal Chemistry

Conditional 𝛽-VAE for De Novo Molecular Generation

Ryan Richards, Austen Groener

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Analytical Chemistry

Integrated exposomics/metabolomics for rapid exposure and effect analyses

Mira Flasch, Veronika Fitz, Evelyn Rampler, Chibundu N. Ezekiel, Gunda Koellensperger, Benedikt Warth

167

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Theoretical and Computational Chemistry

Neuromorphic liquids, colloids, and gels: a review

Noushin Raeisi Kheirabadi, Alessandro Chiolerio, Konrad Szacilowski, Andrew Adamatzky

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Nanoscience

In Situ Assembly of Platinum (II)-Metallopeptide Nanostructures Inhibits Energy Homeostasis and Cellular Metabolism

Zhixuan Zhou, Konrad Maxeiner, Pierpaolo Moscariello, Siyuan Xiang, Yingke Wu, Colette J. Whitfield, Lujuan Xu, Anke Kaltbeitzel, Shen Han, David Mücke, Haoyuan Qi, Manfred Wagner, Ute Kaiser, Katharina Landfester, Ingo Lieberwirth, David Y.W. Ng, Tanja Weil

275

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Catalysis

Strategic Enzymatic Transformations in Modern Natural Product Synthesis

Felix Kaspar, Anett Schallmey

184

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Catalysis

C-H functionalization of heterocycles with triplet carbenes via an unexpected 1,2-alkyl radical migration

Claire Empel, Sripati Jana, Łukasz Ciszewski, Katarzyna Zawada, Chao Pei, Dorota Gryko, Rene M. Koenigs

323

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Analytical Chemistry

Spectral Trends in GC-EI-MS Data Obtained from the SWGDRUG Library and Literature: A Resource for the Identification of Unknown Compounds

William Feeney, Arun Moorthy, Edward Sisco

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Materials Chemistry

Supervariate ceramics: ice-like solids, stress-induced liquefaction, and biomineralization

Jie Pan, Chong Wang, Jing Zhong, Hongkun Li, Zhengtao Xu, Jian Lu, Yang Yang LI

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Organic Chemistry

Sustainability and efficiency assessment of lignin-derived phenolic synthons’ allylation: in solution versus ball-milling

Damien BREILLY, Sami FADLALLAH, Vincent FROIDEVAUX, Frédéric LAMATY, Florent ALLAIS, Thomas-Xavier METRO

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Organic Chemistry

IUPAC Specification for the FAIR Management of Spectroscopic Data in Chemistry (IUPAC FAIRSpec) - Guiding Principles

Robert Hanson, Damien Jeannerat, Mark Archibald, Ian Bruno, Stuart Chalk, Antony Davies, Robert Lancashire, Jeffrey Lang, Henry Rzepa

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Inorganic Chemistry

Ligand Fluorination to Mitigate the Raman Relaxation of Dy(III) Single-Molecule Magnets: A Combined Terahertz, Far-IR and Vibronic Barrier Model Study

Yan Ma, Yuan-Qi Zhai, Qian-Cheng Luo, You-Song Ding, Yan-Zhen Zheng

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Theoretical and Computational Chemistry

The importance of a charge transfer descriptor for the screening of electrocatalysts at the example of CO2 reduction.

Stefan Ringe

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Catalysis

Charge Concentration Limits The Hydrogen Evolution Rate in Organic Nanoparticle Photocatalysts

Max O'Connor, Taylor J. Aubry, Obadiah G. Reid, Garry Rumbles

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Theoretical and Computational Chemistry

Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations

Sigbjørn L. Bore, Pablo M. Piaggi, Roberto Car, Francesco Paesani

174

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Inorganic Chemistry

Fluorescence-based Measurement of the Lewis Acidities of Lanthanide Triflates in Solution

Paul Demay-Drouhard, Joshua Gaffen, Christopher Caputo, Thomas Baumgartner

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Materials Chemistry

Ambient-stable near Unity Photoluminescence Quantum Yield in Two-dimensional Tin Bromide Perovskites

ARNAB MANDAL, SAMRAT ROY, ANAMIKA MONDAL, BIPUL PAL, SAYAN BHATTACHARYYA

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Agriculture and Food Chemistry

Phenolic-rich beverages reduce bacterial TMA formation in an ex vivo-in vitro colonic fermentation model

Lisard Iglesias-Carres, Kathryn Racine, Andrew Neilson

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Catalysis

Hydrogen Bonding Effect on the Oxygen Binding and Activa-tion in Cobalt(III)-peroxo Complexes

Rob Bakker, Abhinav Bairagi, Guilherme L. Tripodi, Aleksandr Y. Pereverzev, Jana Roithova

105

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Organic Chemistry

Synthesis of -Tosyloxylated gem-Difluoroalkanes via Elusive [2,3]-Sulfonyloxy Migration

Honggen Wang, Fang-Hai Tu, Yi Wang, Zhan Li, Shuang Yang, Yin Li, Dong-Hang Tan, Qingjiang Li, Hui Gao

547

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Inorganic Chemistry

Free Metallophosphines: Extremely Electron-Rich Phosphorus Superbases that are Electronically and Sterically Tunable

Rui Wei, Shaoying Ju, Liu Leo Liu

262

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Materials Chemistry

Water Structure in the Electrical Double Layer and the Contributions to the Total Interfacial Potential at Different Surface Charge Densities

Benjamin Rehl, Emily Ma, Shyam Parshotam, Emma L. DeWalt-Kerian, Tianli Liu, Franz M. Geiger, Julianne M. Gibbs

525

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Catalysis

Water oxidation by a dye-catalyst diad in natural sunlight: timing and coordination of excitations and reactions across timescales of picoseconds to hours

Ramzi Massad, Thomas Cheshire, Chenqi Fan, Frances Houle

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Analytical Chemistry

A Versatile DIY Route for Incorporation of a Wide Range of Electrode Materials into Rotating Ring Disk Electrodes

Joshua Tully, Zhaoyan Zhang, Irina Terrero Rodríguez, Lee Butcher, Julie Macpherson

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Theoretical and Computational Chemistry

Enhanced Expansion and Reduced Kiss-and-Run in Fusion Pores Steered by Synaptotagmin-1 C2B Domains

Ary Lautaro Di Bartolo, Claudia Nora Tomes, Luis Segundo Mayorga, Diego Masone

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Analytical Chemistry

Integrated multi-material portable 3D-printed platform for electrochemical detection of dopamine and glucose.

Roger Domingo-Roca, Alexander R. Macdonald, Stuart Hannah, Damion K. Corrigan

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Theoretical and Computational Chemistry

SARS-Cov-2 Delta Variant Decreases Nanobody Binding and ACE2 Blocking Effectivity

Mert Golcuk, Aysima Hacisuleyman, Sema Zeynep Yilmaz, Elhan Taka, Ahmet Yildiz, Mert Gur

132

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Energy

Degradation of quinone-based flow battery electrolytes: Effect of functional groups on the reaction mechanism

Surajit Nandi, Leonardo Evaristo de Sousa, Tejs Vegge, Piotr de Silva

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Organic Chemistry

Fluoro-bicyclo[1.1.1]pentanes

Roman Bychek, Pavel Mykhailiuk

1,356

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Organic Chemistry

Synthesis and styrene copolymerization of halogen ring-trisubstituted 2-methoxyethyl phenylcyanoacrylates

Zipporah Y. Kaffey, Tyler J. McKenna, Angelina B. Moore, Abigail T. Noble, Simoni Patel, Ana S. Rivera, Joshua Sapinsley, Elena G. Sasso, Paige Sevald, Kay A.K. Smith, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas

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Inorganic Chemistry

Transition Energy, Orientation Force and Work Done in Transitional Behavior Atoms: Formulating New Principles in Thermodynamics

Electrocatalytic Radical-Polar Crossover Hydroetherification of Alkenes with Phenols

Steve Park, Jieun Jang, Kwangmin Shin, Hyunwoo Kim

413

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Organic Chemistry

A concise total synthesis of phytotoxic radulanin A facilitated by the photochemical ring expansion of a 2,2-dimethylchromene in flow

Bruce Lockett-Walters, Simon Thuillier, Emmanuel Baudouin, Bastien Nay

272

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Polymer Science

DNA Sequence and Length Dictate the Assembly of Nucleic Acid Block Copolymers

Felix Rizzuto, Michael Dore, Muhammad Ghufran Rafique, Xin Luo, Hanadi Sleiman

107

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Materials Chemistry

Programmed ripening of nanoparticles using a DNA template

Xin Luo, Jun Zhu, Felix Rizzuto, R. Bruce Lennox, Hanadi Sleiman

115

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Polymer Science

Impact of Polymer Rigidity on Thermoresponsive Luminescence and Electron Spin Resonance of Polyester-Tethered Single Radicals

Liman Hou, Hongxue Xu, Xuanyu Zhang, Rui Chen, Zhaoyu Zhang, Mingfeng Wang

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Biological and Medicinal Chemistry

Therapeutic Potency of Mono and Diprenylated Acetophenone: A Case Study of in-vivo Antimalarial Evaluation

Sodeeq Babalola, Hayatudeen Muhammad, Abdullah Idris, Asmau Hamza, Nosa Igie, Isaiah Odeyemi, Aliyu Musa, Amina Olorukooba

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Catalysis

Exchange Coupling Determines Metal-Dependent Efficiency for Iron- and Cobalt-Catalyzed Photochemical CO2 Reduction

Patricia De La Torre, Jeffrey Derrick, Andrew Snider, Peter Smith, Matthias Loipersberger, Martin Head-Gordon, Christopher Chang

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Catalysis

Ni-Catalyzed Enantioselective Dialkyl Carbinol Synthesis via Decarboxylative Cross Coupling: Development, Scope, and Applications

yang gao, benxiang zhang, laura levy, haijun zhang, chi he, phil baran

1,211

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Theoretical and Computational Chemistry

Simulation of energy-resolved mass spectrometry distributions from surface-induced dissociation

Justin Seffernick, SM Bargeen Turzo, Sophie Harvey, Yongseok Kim, Árpád Somogyi, Shir Marciano, Vicki Wysocki, Steffen Lindert

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Materials Chemistry

Investigation of the dissipative properties of Au-Ag nanostructures through Electron Energy Loss Spectroscopy

Subham Kumar Saha, Pritha Mondal, Samartha A. Channagiri, Rekha Mahadevu, Navyashree Vasudeva, Pavithra Bellare, N. Ravishankar, Anshu Pandey

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Analytical Chemistry

Hanging-droplet sample preparation improves sensitivity of spatial proteomics

Yumi Kwon, Paul Piehowski, Rui Zhao, Ryan Sontag, Ronald Moore, Kristin Burnum-Johnson, Richard Smith, Weijun Qian, Ryan Kelly, Ying Zhu

133

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Materials Science

Liquid Crystal-Templated Porous Microparticles via Photopolymerisation of Temperature-Induced Droplets in a Binary Liquid Mixture

Mehzabin Patel, Alberto Alvarez-Fernandez, Maximiliano Jara Fornerod, Anand Pallipurath Radhakrishnan, Alaric Taylor, Sing Teng Chua, Silvia Vignolini, Benjamin Schmidt-Hansberg, Alexander Iles, Stefan Guldin

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Physical Chemistry

Understanding the effect of an amorphous surface on the ultrafast dynamics of a heterogeneous photoinduced reaction: CD3I photoinduced reaction on amorphous cerium oxide films

Md Afjal Khan Pathan, Aakash Gupta, Mihai E. Vaida

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Materials Science

Homoepitaxial Diamond Grown in a Liquid Metal Solvent

Yan Gong, Da Luo, Myeonggi Choe, Chohee Hyun, Chunhui Wang, Meihui Wang, Kyung Seong Won, Tae Joo Shin, Zonghoon Lee, Da Zhan, Rodney Ruoff

112

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Chemical Engineering and Industrial Chemistry

Stochastic ice nucleation governs the freezing process of biopharmaceuticals in vials

Leif-Thore Deck, David Richard Ochsenbein, Marco Mazzotti

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Organic Chemistry

The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 1: cata-condensed Polybenzenoid Hydrocarbons

Alexandra Wahab, Lara Pfuderer, Eno Paenurk, Renana Gershoni-Poranne

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Organic Chemistry

Chiral Solvent Discovery: Exploring Chiral Eutectic Mixtures and Deep Eutectic Solvents

Todd Hopkins, Liam VandenElzen, Brian Nelson, Vishnu Vaid, Jayme Brickley, Paola Ariza, Grace Whitacre, Inaya Patel, Olivia Gooch, Charlotte Jordan

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Energy

Gas impurity in calcination atmosphere governing electrochemical properties of LiNi0.8Mn0.1Co0.1O2 cathode material for lithium ion batteries

Sanghoon Kim, Ronghui Wang, Guillaume de Verthamon, Francis Briand, Laurent Prost

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Organic Chemistry

Synthesis and styrene copolymerization of novel hydroxy, methyl and methoxy ring-trisubstituted phenylcyanoacrylates

Mariah A. Byk, Althia J. Coyoc, Mariah S. Flowers, Werhawet Gebremeskel, Bogdan Gontar, Jose Gonzalez Jr, Patrick J. Hartrich, Anna C. Howell, Sara M. Rocus, William S. Schjerven, Gregory B Kharas

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Theoretical and Computational Chemistry

Umbrella Sampling Simulations Simultaneously Measure Switch Peptide Binding and Hydrophobic Patch Opening Free Energies in Cardiac Troponin

Austin Cool, Steffen Lindert

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Materials Chemistry

Microcrystals as amplifiers to learn about the facet- and point de-fect-dependent lability and stabilization of hybrid perovskite semi-conductors against humidity and light

Ulrich Bahnmüller, Yasar Krysiak, Sonja Locmelis, Sebastian Polarz

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Biological and Medicinal Chemistry

Identification and Utilization of a Chemical Probe to Interrogate the Roles of PIKfyve in the Lifecycle of β-Coronaviruses

David H. Drewry, Frances M. Potjewyd, Jeffrey L. Smith, Rebekah J. Dickmander, Armin Bayati, Stefanie Howell, Sharon A. Taft-Benz, Mohammad Anwar Hossain, Mark T. Heise, Peter S. McPherson, Nathaniel J. Moorman, Alison D. Axtman

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Theoretical and Computational Chemistry

One-shot trajectory learning of open quantum systems dynamics

ARIF ULLAH, Pavlo O. Dral

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Materials Chemistry

Halide Perovskites as Disposable Epitaxial Templates for the Phase-Selective Synthesis of Lead Sulfochloride Nanocrystals

Stefano Toso, Muhammad Imran, Enrico Mugnaioli, Anna Moliterni, Rocco Caliandro, Nadine J. Schrenker, Andrea Pianetti, Juliette Zito, Francesco Zaccaria, Ye Wu, Mauro Gemmi, Cinzia Giannini, Sergio Brovelli, Ivan Infante, Sara Bals, Liberato Manna

160

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Organic Chemistry

Glycidyl Silanes Enable Regioselective Hydrosilylation of Internal Propargyl Alcohols and Direct Transformation into Activated Silanes for Further Chemical Transformation

Akihiro Sugawara, Soya Koremura, Yusuke Sasano, Haruhisa Kikuchi

184

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Inorganic Chemistry

Visible-light-responsive self-assembled complexes: improved photoswitching properties by metal ion coordination

Ray DiNardi, Anna O. Douglas, Ruoming Tian, Jason Price, Mohammad Tajik, William A. Donald, Jonathon Beves

297

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Polymer Science

Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables

Pauric Bannigan, Zeqing Bao, Riley Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik, Christine Allen

703

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Physical Chemistry

Conical shape fluctuations determine the rate of ion-evaporation and the emitted cluster-size distribution from multiple-charged droplets

Victor Kwan, Styliani Consta

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Materials Chemistry

Co-Immobilization of Enzymes and Aptamers to create Self-Regenerating Ultrafiltration Membranes for Toxin Removal

Misael A. Romero-Reyes, Kristen Patterson, Jennifer Heemstra

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Organic Chemistry

Symmetry-Driven Total Synthesis of Myrioneurinol

Jake M. Aquilina, Myles W. Smith

436

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Materials Science

Si-based Composite Anode for Li-ion Batteries with Enhanced Electrochemical Performance via CuCl2·2H2O Assisted Coating of PDA

Xingyu_Polyu Zhang, Ying Li, Tianye Zheng, Ruitao Zhou, Kwok Ho Lam

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Physical Chemistry

A consistent picture of phosphate–divalent cation binding from models with implicit and explicit electronic polarization

Julie Puyo, Marie Juillé, Jérôme Hénin, Carine Clavaguéra, Elise Duboué-Dijon

122

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Materials Science

Calibrate Ligand-ligand Interaction on Nanocrystals via the Dynamic Volume of Chain Segments

Weicheng Cao, Zhenfeng Pang, Xiaoqi Zhou, Zhenming Cao, Jiachen Li, Qi Wang, Xiaogang Peng, Xueqian Kong

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Physical Chemistry

Enhanced Sampling Aided Design of Molecular Photoswitches

Umberto Raucci, David M. Sanchez, Todd J. Martinez, Michele Parrinello

176

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Earth, Space, and Environmental Chemistry

Wastewater-Based Epidemiology for monitoring community derived antimicrobials and resistance genes: a one-year longitudinal study

Natalie Sims, Andrew Kannan, Elizabeth Holton, Kishore Jagadeesan, Leonardos Mageiros, Richard Standerwick, Tim Craft, Ruth Barden, Edward Feil, Barbara Kasprzyk-Hordern

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Organic Chemistry

Temporal stimulus patterns drive differentiation of a synthetic coacervate

Ryou Kubota, Shogo Torigoe, Itaru Hamachi

198

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Organic Chemistry

An Iodide-mediated Anodic Amide Coupling

Luca Grossmann, Vera Beier, Lea Duttenhofer, Laura Lennartz, Till Opatz

185

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Catalysis

Enzyme-like reactivity for increasing selectivity in CO2 electrochemical reduction

Adarsh Koovakattil Surendran, Guilherme L. Tripodi, Eva Pluharova, Aleksandr Y. Pereverzev, Jeroen P. J. Bruekers, Johannes A. A. W. Elemans, Evert Jan Meijer, Jana Roithova

103

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Organic Chemistry

Driving Aspirational Process Mass Intensity Using SMART-PMI and Innovative Chemistry

Edward Sherer, Ansuman Bagchi, Birgit Kosjek, Kevin Maloney, Zhengwei Peng, Sandra Robaire, Robert Sheridan, Essam Metwally, Louis-Charles Campeau

404

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Analytical Chemistry

Teaching undergraduate physical chemistry lab with kinetic analysis of COVID-19 in the United States

Dylan Smith, Kristin Lauro, Dymond Kelly, Joel Fish, Emma Lintelman, David McEwen, Corrin Smith, Max Stecz, Tharushi Ambagaspitiya, Jixin Chen

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Nanoscience

State Filling and Stimulated Emission by Colloidal InP/ZnSe Core/Shell Quantum Dots

Filipe Sousa Velosa, Hannes Van Avermaet, Pieter Schiettecatte, Leila Mingabudinova, Pieter Geiregat, Zeger Hens

122

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Organic Chemistry

Benchmark of Density Functional Theory Methods for the Study of Organic Polysulfides

Jyoti Sharma, Pier Alexandre Champagne

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Catalysis

Directed Evolution of Flavin-Dependent Halogenases for Atroposelective Halogenation of 3-Aryl-4(3H)-quinazolinones via Kinetic or Dynamic Kinetic Resolution

Harrison M. Snodgrass, Dibyendu Mondal, Jared Lewis

267

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Organic Chemistry

Decarbonylative Reductive Coupling of Aromatic Esters by Nickel and Palladium Catalyst

Yunfei Peng, Ryota Isshiki, Kei Muto, Junichiro Yamaguchi

487

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Organic Chemistry

Renewed «Isoxazoline Route» for the Synthesis of Densely Functionalized Ketones

Pavel Ushakov, Sema Ioffe, Alexey Sukhorukov

103

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Biological and Medicinal Chemistry

Initial contact between SARS-CoV-2 spike S1 protein and cell surface glycans involves multiple binding modes

Michela Parafioriti, Minghong Ni, Maurice Petitou, Courtney J. Mycroft-West, Timothy R. Rudd, Neha S. Gandhi, Vito Ferro, Jeremy E. Turnbull, Marcelo A. Lima, Mark A. Skidmore, David G. Fernig, Edwin A. Yates, Antonella Bisio, Marco Guerrini, Stefano Elli

101

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Organic Chemistry

Nickel-catalyzed 1,4-rearrangement of an aryl Group in aryl N-benzylimidates via C–O and C–H bond cleavage

Satoshi Ogawa, Mamoru Tobisu

255

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Catalysis

Electron transfer rather than direct hydrogen atom transfer can drive catalytic hydrogenation on supported metal catalysts

Ning Yan, Hua An, Geng Sun, Max Hülsey, Philippe Sautet

2,077

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Physical Chemistry