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Copper/nickel-Decorated Olive Pit Biochar: One Pot Solid State Synthesis for Environmental Remediation

Ahmed M. Khalil, Laurent Michely, Rémy Pires, Stéphane Bastide, Khouloud Jlassi, Souad Ammar, Mohamed Jaziri, Mohamed Chehimi

165

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Materials Chemistry

Additive Color Mixing of Semi-Transparent Laminated Tandem Type Polymer Light-Emitting Diodes

Masahiro Morimoto, Yuya Ozawa, Shigeki Naka, Hiroyuki Okada

204

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Organic Chemistry

Self-supervised molecular pretraining strategy for low-resource reaction prediction scenarios

Chengyun Zhang, Xiang Cai, Haoran Qiao, Yun Zhang, Yejian Wu, Xinqiao Wang, Haiying Xie, Feng Luo, Hongliang Duan

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Organic Chemistry

Polyhydroxylated cyclopentane β-amino acids derived from D-mannose and D-galactose: synthesis and protocol for incorporation into peptides

Fernando Fernández, Alberto G. Fernández, Rosalino Balo, Víctor M. Sánchez-Pedregal, Miriam Royo, Raquel G. Soengas, Ramón J. Estévez, Juan C. Estévez

126

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Materials Chemistry

Energetics of pathways enabled by experimentally detected radicals during catalytic, plasma-assisted NH3 synthesis

Tsung-Wei Liu, Fnu Gorky, Maria Carreon, Diego A Gualdron

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Theoretical and Computational Chemistry

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

Manan Goel, Shampa Raghunathan, Siddhartha Laghuvarapu, U. Deva Priyakumar

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Theoretical and Computational Chemistry

Protonation States of Molecular Groups in the Chromophore-Binding Site Modulate Properties of the Reversibly Switchable Fluorescent Protein rsEGFP2

Bella Grigorenko, Tatiana Domratcheva, Igor Polyakov, Alexander Nemukhin

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Inorganic Chemistry

Sterically Stabilized End-On Superoxocopper(II) Complexes and Mechanistic Insights Into Their Reactivity With O-H, N-H and C-H Substrates.

Sebastian Quek, Suman Debnath, Shoba Laxmi, Maurice van Gastel, Jason England

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Theoretical and Computational Chemistry

Artificial stabilization of the fusion pore by intra-organelle styrene-maleic acid copolymers

Marcelo Caparotta, Marcelo Puiatti, Diego Masone

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Materials Science

Assembly of pH-Responsive Antibody-Inspired Protein-Drug Conjugates

Marco Raabe, Astrid Heck, Michaela Pieszka, Tao Wang, Maksymilian Marek Zegota, Lutz Nuhn, David Y. W. Ng, Seah Ling Kuan, Tanja Weil

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Organic Chemistry

Design, Synthesis and Biological Activity of 16,17-Dihydroheronamide C and ent-Heronamide C

Naoki Kanoh, Ryusei Terashima, Hiromichi Nishiyama, Yuta Terajima, Shota Nagasawa, Yusuke Sasano, Yoshiharu Iwabuchi, Hiroaki Saito, Syusuke Egoshi, Kosuke Dodo, Mikiko Sodeoka, Chengqian Pan, Yoshinobu Ikeuchi, Shinichi Nishimura, Hideaki Kakeya

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Organic Chemistry

Toward the Creation of Induced Pluripotent Small (iPS) Molecules: Establishment of a Modular Synthetic Strategy to the Heronamide C-type Polyene Macrolactams and Their Conformational and Reactivity Analysis

Naoki Kanoh, Yuta Terajima, Suguru Tanaka, Ryusei Terashima, Hiromichi Nishiyama, Shota Nagasawa, Yusuke Sasano, Yoshiharu Iwabuchi, Shinichi Nishimura, Hideaki Kakeya

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Theoretical and Computational Chemistry

On the role of long-range electrostatics in machine-learned interatomic potentials for complex battery materials

Carsten G. Staacke, Hendrik H. Heenen, Christoph Scheurer, Gábor Csányi, Karsten Reuter, Johannes T. Margraf

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Theoretical and Computational Chemistry

De novo drug design using reinforcement learning with graph-based deep generative models

Sara Romeo Atance, Juan Viguera Diez, Ola Engkvist, Simon Olsson, Rocío Mercado

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Biological and Medicinal Chemistry

Structural Basis for the Friedel-Crafts Alkylation in Cylindrocyclophane Biosynthesis

Hua-Qi Wang, Shu-Bin Mou, Wen Xiao, Xu-Dong Hou, Huan Zhou, Su-Jing Wang, Qian Wang, Jiali Gao, Zhiyi Wei, Lijun Liu, Zheng Xiang

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Materials Chemistry

Electrically fueled active supramolecular materials

Zhibin Guan, Serxho Selmani, Eric Schwartz, Justin Mulvey, Hong Wei, Adam Grosvirt-Dramen, Wyeth Gibson, Allon Hochbaum, Joseph Patterson, Regina Ragan

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Analytical Chemistry

UniDecCD: Deconvolution of Charge Detection-Mass Spectrometry Data

Marius Kostelic, Ciara Zak, Yang Liu, Victor Chen, Zhuchun Wu, Jared Sivinski, Eli Chapman, Michael Marty

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Biological and Medicinal Chemistry

Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease

Shunzhou Wan, Agastya Bhati, Alex Wade, Dario Alfe, Peter Coveney

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Organic Chemistry

Fluorine labeling of ortho-phenylenes to facilitate conformational analysis

Viraj C. Kirinda, Gopi Nath Vemuri, Nicholas G. Kress, Kaitlyn M. Flynn, Nuwanthika Dilrukshi Kumarage, Briana R. Schrage, David L. Tierney, Christopher J. Ziegler, C. Scott Hartley

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Theoretical and Computational Chemistry

Optimal Representation of the Nuclear Ensemble: Application to Electronic Spectroscopy

Štěpán Sršeň, Petr Slavíček

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Theoretical and Computational Chemistry

First-Principles Plane-Wave-Based Exploration of Cathode and Anode Materials for Li and Na-ion Batteries

Christina Ertural, Ralf Stoffel, Peter Christian Müller, Christian Alexander Vogt, Richard Dronskowski

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Materials Chemistry

Data-driven machine learning models for the quick and accurate prediction of Tg and Td of OLED materials

Yihuan Zhao, Caixia Fu, Ling Fu, Zhiyun Lu, Xuemei Pu

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Theoretical and Computational Chemistry

Fast and Automated Identification of Reactions with Low Barriers: The Decomposition of 3-Hydroperoxypropanal

Maria Harris Rasmussen, Mads Madsen, Jan H. Jensen

255

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Biological and Medicinal Chemistry

Natural Product Scores and Fingerprints Extracted from Artificial Neural Networks.

Janosch Menke, Joana Massa, Oliver Koch

159

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Nanoscience

Wetting Behavior of Zirconia Nanotubes

Swathi Naidu Vakamulla Raghu, Manuela Sonja Killian

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Organic Chemistry

Synthesis of Bench-Stable N-Quaternized Ketene N,O-Acetals and Preliminary Evaluation as Reagents in Organic Synthesis

Danielle L. McConnell, Alisha M. Blades, Danielle Gomes Rodrigues, Phoebe V. Keyes, Justin C. Sonberg, Caitlin E. Anthony, Sofia Rachad, Olivia M. Simone, Caroline F. Sullivan, Jonathan D. Shapiro, Christopher C. Williams, Benjamin C. Schafer, Amy Glanzer, Holly Hutchinson, Ashley Thayaparan, Zoe Krevlin, Isabella Bote, Yasin Haffary, Sambat Bhandari, Jack A. Goodman, Max Majireck

652

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Physical Chemistry

The repetitive local sampling and the local distribution theory

PU TIAN

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Materials Chemistry

Chemical Design of Self-Propelled Janus Droplets

Caleb Meredith, Alexander Castonguay, Yu-Jen Chiu, Allan M. Brooks, Pepijn Moerman, Peter Torab, Pak Kin Wong, Ayusman Sen, Darrell Velegol, Lauren Zarzar

537

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Theoretical and Computational Chemistry

Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities

Daniel Graham, Xuelan Wen, Dhabih V. Chulhai, Jason Goodpaster

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Organic Chemistry

A Diastereodivergent and Enantioselective Approach to syn- and anti-Diamines: Development of 2-Azatrienes for Cu-Catalyzed Reductive Couplings with Imines that Furnish Allylic Amines

Pengfei Zhou, Xinxin Shao, Steven Malcolmson

246

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Catalysis

On the nature of extra-framework aluminum species and improved catalytic properties in steamed zeolites

Konstantin Khivantsev, Nicholas Jaegers, Libor Kovarik, Ja-Hun Kwak, Miroslaw Derewinski, Janos Szanyi

102

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Analytical Chemistry

Evaluation of an Internal Standard for Qualitative DART-MS Analysis of Seized Drugs

Edward Sisco, Amber Burns, Elizabeth Schneider, Ikenna Ikpeama

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Materials Science

A first-principles study of hydrogen surface coverage on δ-Pu (100), (111), and (110) surfaces

Ryan Mullen, Nir Goldman

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Biological and Medicinal Chemistry

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

Jannis Born, Tien Huynh, Astrid Stroobants, Wendy Cornell, Matteo Manica

147

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Theoretical and Computational Chemistry

Trapping the Transition State in a [2,3]-Sigmatropic Rearrangement by Applying Pressure

Sourabh Kumar, Tim Stauch

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Theoretical and Computational Chemistry

Exploration of the chemical space of DNA-encoded libraries

Yuliana Zabolotna, Regina Pikalyova, Dmitriy Volochnyuk, Dragos Horvath, Gilles Marcou, Alexandre Varnek

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Theoretical and Computational Chemistry

Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism

Saswata Dasgupta, Eleftherios Lambros, John Perdew, Francesco Paesani

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Earth, Space, and Environmental Chemistry

Quantification and characterization of the sludge generated from synthetic acid mine drainage treatment using sodium ferrate (VI) as an advance oxidation process

Alexis Munyengabe, Caliphs Zvinowanda, James Ramontja, John Ngoni Zvimba

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Physical Chemistry

Fidelity of Robotic Chemical Operations of Homogenous and Heterogeneous Reactions

Guoqiang Wang, Bo Xin, Gaobo Wang, Yong Zhang, Yunwen Lu, Lin Guo, Shuhua Li, Chunlin Chen, Xu Cheng, Jing Ma

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Physical Chemistry

Coverage-dependent adsorption model of atomic oxygen on Ag(111)

Carson Mize, Sara Isbill, Sharani Roy

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Theoretical and Computational Chemistry

Principle of Chirality Hierarchy in Three-Blade Propeller Systems

Shubin Liu

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Physical Chemistry

Exploring the Effects of Methylation on the CID of Lysine: A Combined Experimental and Computational Approach

Kenneth Lucas, Amy Chen, Megan Schubmehl, George L. Barnes, Kristopher J. Kolonko

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Inorganic Chemistry

Enhanced Stability of MAPbI3 Perovskite Films with Zirconium Phosphate-Phosphonomethylglycine Nanosheets as Additive

Nadir Vanni, Diletta Morelli Venturi, Eros Radicchi, Giulia Quaglia, Elena Cambiotti, Loredana Latterini, Filippo De Angelis, FERDINANDO COSTANTINO

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Inorganic Chemistry

Toward sustainable syntheses of Ca-based MOFs

Tom Crickmore, Haamidah Begum Sana, Hannah Mitchell, Molly Clark, Darren Bradshaw

286

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Materials Science

Nacre-like alumina composites reinforced by zirconia particles

Ronan Henry, Hassan Saad, Sandrine Dankic-Cottrino, Sylvain Deville, Sylvain Meille

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Biological and Medicinal Chemistry

Binding and Reactivity of a Nitrile Oral Inhibitor of SARS-CoV-2 Main Protease Revealed by Computational Simulations

Carlos A. Ramos-Guzmán, Jose Javier Ruiz-Pernía, Iñaki Tuñón

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Analytical Chemistry

Dual-channel fluorescent probe for the simultaneous monitoring of peroxynitrite and adenosine-5’-triphosphate in cellular applications

Luling Wu, Jihong Liu, Xue Tian, Robin Groleau, Hai-Hao Han, Adam Sedgwick, Han-Min Wang, Yang Wang, Yonggang Yang, Fang Huang, Steven Bull, Hua Zhang, Chusen Huang, Yi Zhang, Jia Li, Xiao-Peng He, Ping Li, Bo Tang, Tony James, Jonathan Sessler

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Catalysis

Cationic-Palladium Catalyzed Regio- and Stereoselective Dicarbo-functionalization of Unsymmetrical Internal Alkynes

Shubham Dutta, Shashank Shandilya, Shengwen Yang, Manash Protim Gogoi, Vincent Gandon, Akhila K. Sahoo

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Earth, Space, and Environmental Chemistry

Pre- and post-industrial levels of polycyclic aromatic hydrocarbons in sediments from the Estuary and Gulf of St. Lawrence (eastern Canada)

Anne Corminboeuf, Jean-Carlos Montero-Serrano, Richard St-Louis, Allyson Dalpé, Yves Gélinas

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Materials Chemistry

High-throughput Screening of Vanadium (IV) Oxide via Continuous Hydrothermal Flow Synthesis Reactor

Mai Tran, Elizabeth Rasmussen, Elena Shevchenko, Jie Li

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Organic Chemistry

Targeted Exploration of Bio-inspired Cascade Reactions: A One-Pot Total Synthesis of Nesteretal A

Axel Leblond, Inès Houari, Karine Leblanc, Erwan Poupon, Mehdi Beniddir

841

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Theoretical and Computational Chemistry

Low Density Interior in Supercooled Aqueous Nanodroplets Expels Ions to the Subsurface

Shahrazad Moh'd Malek, Victor Kwan, Ivan Saika-Voivod, Styliani Consta

164

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Materials Science

Influence of Glass Composition on the Luminescence Mechanisms of CdSe Quantum Dot-Doped Glasses

Wenke Li, Xiujian Zhao, Chao Liu, François-Xavier Coudert

111

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Theoretical and Computational Chemistry

DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers

Kohulan Rajan, Achim Zielesny, Christoph Steinbeck

244

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Theoretical and Computational Chemistry

Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability

Peikun Zheng, Roman Zubatyuk, Wei Wu, Olexandr Isayev, Pavlo O. Dral

262

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Biological and Medicinal Chemistry

Ensemble learning-based quantitative structure-activity relationship platform predicts binding behavior of RNA-targeted small molecules

Zhengguo Cai, Martina Zafferani, Amanda Hargrove

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Analytical Chemistry

Essential Terminology Connects NMR and qNMR Spectroscopy to Its Theoretical Foundation

Guido Pauli, G. Joseph Ray, Anton Bzhelyansky, Birgit Jaki, Charlotte Corbett, Christina Szabo, Christoph Setinbeck, Dan Sørensen, Damien Jeannerat, Daneel Ferreira, David Lankin, James McAlpine, Jean-Nicholas Dumez, Jonathan Bisson, Krish Krishnamurty, Matthias Niemitz, Michael Nelson, Patrick Giraudeau, Samuli-Petrus Korhonen, Stefan Kuhn, Toru Miura, Lucy Botros

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Organic Chemistry

Dynamic Amide Formation by Reversible Nitrone Exchange of Potassium Acyltrifluoroborates (KATs) and Hydroxylamines in Aqueous Conditions

Yi-Chung Dzeng, Jeffrey Bode

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Analytical Chemistry

Measurement of Raman Optical Activity with High-Frequency Polarization Modulation

Carin R. Lightner, Daniel Gisler, Stefan A. Meyer, Hannah Niese, Robert C. Keitel, David J. Norris

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Theoretical and Computational Chemistry

Solution additives promoting the onset of MgCO3 nucleation

Dimitrios Toroz, Fu Song, Amira Uddin, Gregory A. Chass, Devis Di Tommaso

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Biological and Medicinal Chemistry

Synthetic Studies on the Indane SHIP1 Agonist AQX-1125.

Otto Dungan, Shawn Dormann, Sandra Fernandes-Denney, Brian Duffy, Daniel Effiong, William Kerr, John Chisholm

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Inorganic Chemistry

Surfactant-assisted synthesis of titanium nanoMOFs for thin film fabrication

María Romero-Angel, Javier Castells-Gil, Víctor Rubio-Giménez, Rob Ameloot, Sergio Tatay, Carlos Martí-Gastaldo

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Energy

Data-driven discovery of small electroactive molecules for energy storage in aqueous redox flow batteries

Qi Zhang, Abhishek Khetan, Elif Sorkun, Fang Niu, Andrea Loss, Ilaria Pucher, Süleyman Er

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Chemical Engineering and Industrial Chemistry

Photoelectrochemical uranium extraction from uranium mine tailings seepage water

Yin Ye, Jian Jin, Yanru Liang, Zemin Qin, Xin Tang, Yanyue Feng, Miao Lv, Shiyu Miao, Cui Li, Fan Chen, Yuheng Wang

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Analytical Chemistry

Thin-Layer Electroanalysis Microchip Reveals More about Electrochemical Reactions of Organic Compounds

Samuel Jaeho Shin, Ji Yong Kim, Sohee An, Moonjoo Kim, Minjee Seo, Su Yong Go, Hyunho Chung, MinKeun Lee, Min-Gyeong Kim, Hong Geun Lee, Taek Dong Chung

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Physical Chemistry

V-dock: fast generation of novel drug-like molecules using machine-learning-based docking score and molecular optimization

Jieun Choi, Juyong Lee

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Nanoscience

Molecular scale chemical imaging of the orientation of an on-surface coordination complex by tip-enhanced Raman spectroscopy

Zhen-Feng Cai, Li-Qing Zheng, Yao Zhang, Renato Zenobi

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Organic Chemistry

Catalytic Enantioselective Nucleophilic Desymmetrisation of Phosphonate Esters

Michele Formica, Tatiana Rogova, Heyao Shi, Naoto Sahara, Alistair J. M. Farley, Kirsten E. Christensen, Fernanda Duarte, Darren J. Dixon

494

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Analytical Chemistry

Untargeted identification of alkyne containing natural products using ruthenium catalyzed azide alkyne cycloaddition reactions coupled to LC-MS/MS.

Daniel Back, Brenda Shaffer, Joyce Loper, Benjamin Philmus

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Materials Chemistry

Efficient molecular emitter

Yoshiaki Nishijima, Shinya Morimoto, Armandas Balcytis, Tomoki Hashizume, Ryuske Matsubara, Atsushi Kubono, Naoki To, Ryu Meguya, Junko Morikawa, Saulius Juodkazis

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Physical Chemistry

Silver cation-mediated dual-emissive Au–Ag bimetallic nanoclusters for pH ratiometric sensing

Po Peng, Liu-Xi Zheng, Pan-Yue Wang, Jia-Feng Zhou, Meng Ding, Hao-Di Sun, Bing-Qian Shan, kun zhang

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Catalysis

Reduction of Sulfur Dioxide to Sulfur Monoxide by Ferrous Porphyrin

Aishik Bhattacharya, Arnab Nath, Arnab Ghatak, Abhijit Nayek, Rajat Saha, Somdatta Dey, Abhishek Dey

269

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Theoretical and Computational Chemistry

Extensive High-Accuracy Thermochemistry and Group Additivity Values for Halocarbon Combustion Modeling

David Farina, Sai Krishna Sirumalla, Emily Mazeau, Richard West

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Catalysis

Photoinduced Hydrocarboxylation via Thiol-Catalyzed Delivery of Formate Across Alkenes

Sara Alektiar, Zachary Wickens

763

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Physical Chemistry

Insights from an information thermodynamics analysis of a synthetic molecular motor

Shuntaro Amano, Massimiliano Esposito, Elisabeth Kreidt, David A. Leigh, Emanuele Penocchio, Benjamin M. W. Roberts

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Physical Chemistry

Electronic coherences steer the strong isotope effect in the ultrafast Jahn-Teller structural rearrangement of methane cation upon tunnel ionization

Martin Blavier, Ksenia Komarova, Cayo Goncalves, Raphael Levine, Francoise Remacle

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Materials Science

Mechanical properties of unidirectional, porous polymer/ceramic composites for biomedical applications

Jordi Seuba, Eric Maire, Jérôme Adrien, Sylvain Meille, Sylvain Deville

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Inorganic Chemistry

[Fe15]: A Frustrated, Centred Tetrakis Hexahedron

Daniel Cutler, Mukesh Singh, Gary Nichol, Marco Evangelisti, Juergen Schnack, Leroy Cronin, Euan Brechin

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Biological and Medicinal Chemistry

A Visible Light-triggered Ferroptosis Probe: Visualization, Endoplasmic Reticulum Localization and Photo-induced Lipid Peroxidation

Zhibin Song, Zhiming Xing, Jiangyu Yan, Yongxiang Miao, Yawen Ruan, Youkang Zhou, Yingqun Tang, Guorui Li, Jing Huang, Yiyuan Peng

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Chemical Engineering and Industrial Chemistry

Ion Exchange Conversion of Na-birnessite to Mg-buserite for Enhanced Cu2+ Removal via Membrane Capacitive Deionization (MCDI)

Feihu Li, Yang Bao, Jie Jin, Man Li

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Nanoscience

Facile surface modification with hexamethyldisilazane to generate atomically flat and hydrophobic substrates for filament gliding assays with molecular motors

Isadonna Tengganu, Neil Karerakattil, Swarup Dey, Devika Kishnan, Rizal Hariadi

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Earth, Space, and Environmental Chemistry

Local and Regional-Scale Racial and Ethnic Disparities in Air Pollution Determined by Long-Term Mobile Monitoring

Sarah Chambliss, Carlos Pinon, Kyle Messier, Brian LaFranchi, Crystal Upperman, Melissa Lunden, Allen Robinson, Julian D. Marshall, Joshua Apte

201

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Biological and Medicinal Chemistry

Geographical Distribution of Amino Acid Mutations in Human SARS-CoV-2 Orf1ab Poly-Proteins Compared to the Equivalent Reference Proteins from China

In-liquid plasma for surface engineering of Cu electrodes with incorporated SiO2 nanoparticles: From micro to nano

Pramod V. Menezes, Mohamed M. Elnagar, Mohammad Al-Shakran, Maximilian Eckl, Prashanth W. Menezes, Ludwig A. Kibler, Timo Jacob

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Biological and Medicinal Chemistry

Modified desolvation method enables simple one-step synthesis of gelatin nanoparticles from different gelatin types with any bloom values

Pavel Khramtsov, Oksana Burdina, Sergey Lazarev, Anastasia Novokshonova, Maria Bochkova, Valeria Timganova, Dmitriy Kiselkov, Svetlana Zamorina, Mikhail Rayev

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Theoretical and Computational Chemistry

A Comparative Study of Marginalized Graph Kernel and Message Passing Neural Network

Yan Xiang, Yu-Hang Tang, Guang Lin, Huai Sun

104

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Analytical Chemistry

Automated analysis of microplastics based on vibrational spectroscopy: Are we measuring the same metrics?

Mingtan Dong, Zhenbing She, Xiong Xiong, Zejiao Luo

188

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Polymer Science

Machine Learning-Guided Discovery of 19F MRI Agents Enabled by Automated Copolymer Synthesis

Marcus Reis, Filipp Gusev, Nicolas Taylor, Sang Hun Chung, Matthew Verber, Yueh Lee, Olexandr Isayev, Frank Leibfarth

242

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Catalysis

Catalytic Resonance of Ammonia Synthesis by Dynamic Ruthenium Crystal Strain

Gerhard Wittreich, Shizhong Liu, Paul Dauenhauer, Dionisios Vlachos

187

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Analytical Chemistry

Rapid fabrication by digital light processing 3D printing of a SlipChip with movable ports for local delivery to ex vivo organ cultures

Megan Catterton, Alexander Ball, Rebecca Pompano

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Theoretical and Computational Chemistry

Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory

Chenghan Li, Gregory A. Voth

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Biological and Medicinal Chemistry

JAEGER – Hunting for Antimalarials with Generative Chemistry

William Godinez, Eric Ma, Alexander Chao, Luying Pei, Peter Skewes-Cox, Stephen Canham, Jeremy Jenkins, Joseph Young, Eric Martin, Armand Guiguemde

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Analytical Chemistry

PNA Microprobe for Label-Free Detection of Nucleic Acid Repeat Mutations

Mohtashim Shamsi, Narges Asefifeyzabadi, Grace Durocher, Kizito-Tshitoko Tshilenge, Lisa Ellerby

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Energy

Unexpected Inverse Correlations and Cooperativity in Ion-pair Phase Transfer

Nitesh Kumar, Aurora Clark

480

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Materials Science

Are substitutes to Cd-based quantum dots in displays more sustainable, effective, and cost competitive? An alternatives assessment approach

Aude Bechu, Subhasis Ghoshal, Audrey Moores, Niladri Basu

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Catalysis

The Role of (tBuPOCOP)Ir(I) and iridium(III) Pincer Complexes in the Catalytic Hydrogenolysis of Silyl Triflates into Hydrosilanes

Gabriel Durin, Jean-Claude Berthet, Emmanuel Nicolas, Pierre Thuéry, Thibault Cantat

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Catalysis

Development and Molecular Understanding of a Pd-catalyzed Cyanation of Aryl Boronic Acids Enabled by High-Throughput Experimentation and Data Analysis

Jordan De Jesus Silva, Niccolò Bartalucci, Benson Jelier, Samantha Grosslight, Tobias Gensch, Claas Schünemann, Bernd Müller, Paul C. J. Kamer, Christophe Copéret, Matthew S. Sigman, Antonio Togni

322

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Physical Chemistry

A General Picture of Cucurbit[8]uril Host-Guest Binding

Zhaoxi Sun, Zhe Huai, Qiaole He, Zhirong Liu

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Materials Chemistry

Optical Properties of Zinc Selenide Quantum Dots

Reyhaneh Toufanian, Xingjian Zhong, Joshua Kays, Alexander Saeboe, Allison Dennis

720

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Chemical Engineering and Industrial Chemistry

Sensitivity Analysis, Calibration and Uncertainty Quantification for Heavy Oil Viscosity Estimates with a Corresponding States Model

Diego Volpatto, Lucas Oliveira, Sofia Bittencourt, Danilo Silva, Edson Manoel, Vinicius Girardi

152

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Biological and Medicinal Chemistry

Drug Repurposing for Coronavirus (COVID-19): In Silico Screening of Known Drugs Against the SARS-CoV-2 Spike Protein Bound to Angiotensin Converting Enzyme 2 (ACE2) (6M0J)

Konstantinos Kalamatianos

780

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Agriculture and Food Chemistry

Mechanochemical synthesis of eco-friendly fertilizer from eggshell (calcite) and KH2PO4

Roger Borges, Amanda Giroto, Rodrigo Klaic, Fernando Wypych, Caue Ribeiro de Oliveira

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Catalysis

Anion Dependent Particle Size Control of Platinum Nanoparticles Synthesized in Ethylene Glycol

Johanna Schröder, Sarah Neumann, Jonathan Quinson, Matthias Arenz, Sebastian Kunz

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Polymer Science

Synthesis and styrene copolymerization of novel trisubstituted ethylenes: 10. Ring-monosubstituted octyl phenylcyanoacrylates

OWEN Howard, Stephanie M. Jurkowski, Charlie W. Kriebel, Tuyet Anh H. Le, Anne Leung, Gregory B. Kharas, Sara M. Rocus, Ryan Claudio, Oscar Rios, Paige E. Sevald, William S. Schjerven

1,185

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Organic Chemistry

Dimsyl Anion Enables Visible-Light-Promoted Charge Transfer in Cross-Coupling Reactions of Aryl Halides

Lei Pan, Maria Victoria Cooke, Amara Spencer, Sébastien Laulhé

257

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Theoretical and Computational Chemistry

Direct and indirect role of Fe doping in NiOOH monolayer for water oxidation catalysis

Manish Kumar, Simone Piccinin, Varadharajan Srinivasan

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Physical Chemistry

The behavior of triplet thymine in a model B-DNA strand. Energetics and spin density localization revealed by ab initio molecular dynamics simulations.

Laleh Allahkaram, Antonio MONARI, Elise Dumont

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Energy

The missing piece: The Ti3C2Tx MXene structure and its role in the outstanding reversibility as negative electrode in sodium ion batteries

Chiara Ferrara, Antonio Gentile, Stefano Marchionna, Irene Quinzeni, Martina Fracchia, Paolo Ghigna, Simone Pollastri, Clemens Ritter, Giovanni Maria Vanacore, Riccardo Ruffo

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Physical Chemistry

Martini 3 Coarse-Grained Force Field: Small Molecules

Riccardo Alessandri, Jonathan Barnoud, Anders S. Gertsen, Ilias Patmanidis, Alex H. de Vries, Paulo C. T. Souza, Siewert J. Marrink

318

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Catalysis

CH-π interaction boosts photocatalytic CO2 reduction activity in a noble-metal-free system with a molecular cobalt catalyst anchored on carbon nitride

Jia-Wei Wang, Macros Gil Sepulcre, Hai-Hua Huang, Eduardo Solano, Yan-Fei Mu, Antoni Llobet, Gangfeng Ouyang

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Theoretical and Computational Chemistry

Improving the Accuracy of AutoDock Vina by Changing the Empirical Parameters

T. Ngoc Han Pham, Trung Hai Nguyen, Nguyen Minh Tam, Thien Y Vu, Nhat Truong Pham, Nguyen Truong Huy, Binh Khanh Mai, Nguyen Thanh Tung, Minh Quan Pham, Van V. Vu, Son Tung Ngo

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Materials Chemistry

Covalent Functionalization of Nickel Phosphide Nanocrystals with Aryl-Diazonium Salts

Ian Murphy, Peter Rice, Madison Monahan, Leo Zasada, Elisa Miller, Simone Raugei, Brandi Cossairt

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Chemical Education

Learning H-Coupled 13C NMR in the First Month of Sophomore Organic Lecture

Douglass Taber

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Chemical Education

Guided Inquiry in Sophomore Organic Lecture: Deducing Mechanisms by Reaction Mapping

Douglass Taber

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Materials Chemistry

Immobilized Polythiophene-fullerene on Surfaces: Beyond Photovoltaics

Debasis Samanta, Periyamuthu Ramar, B.V Aishwarya

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Materials Science

Real-space Imaging of the Multiple Halogen Bonds by Ultrahigh-resolution Scanning Probe Microscopy

Dingguan Wang, Zishen Wang, Wei Liu, Arramel Arramel, Siying Zhong, Andrew Wee

120

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Theoretical and Computational Chemistry

Predicting the stability and electronic structure of alkali metal aurides

Axel Melchor Gaona Carranza, Jesús María Siqueiros, Reyes García Díaz, Jonathan Guerrero Sánchez

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Theoretical and Computational Chemistry

Generalizable Features of Interfacial Water Structure Predict the Hydrophobicity of Chemically Heterogeneous Surfaces

Bradley Dallin, Atharva Kelkar, Reid Van Lehn

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Materials Chemistry

Titanium carbide MXene shows an electrochemical anomaly in water-in-salt electrolytes

Xuehang Wang, Tyler S. Mathis, Yangyunli Sun, Wan-Yu Tsai, Netanel Shpigel, Hui Shao, Danzhen Zhang, Kanit Hantanasirisakul, Fyodor Malchick, Nina Balke, De-en Jiang, Patrice Simon, Yury Gogotsi

401

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Catalysis

Probing the Impact of Solvent on Lewis Acid Catalysis via Fluorescent Lewis Adducts

Amy Laturski, Jordan Bentley, Joshua Gaffen, Christopher Caputo, Thomas Baumgartner

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Physical Chemistry

Structure of the active pharmaceutical ingredient bismuth subsalicylate

Erik Svensson Grape, Victoria Rooth, Mathias Nero, Tom Willhammar, A. Ken Inge

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Organic Chemistry

Structure and Biosynthesis of Myxofacyclines: Unique Myxobacterial Polyketides Featuring Varying and Unprecedented Heterocycles

Alexander Popoff, Joachim Hug, Sebastian Walesch, Ronald Garcia, Lena Keller, Rolf Müller

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Inorganic Chemistry

Functionalization of mono- and bimetallic MIL-100(Al,Fe) MOFs by ethylenediamine: post-functionalization, Brønsted acido-basicity and unique CO2 sorption behaviour

Timothy Steenhaut, Luca Fusaro, Koen Robeyns, Séraphin Lacour, Xiao Li, Julien G. Mahy, Véronique Louppe, Nicolas Grégoire, Gabriella Barozzino-Consiglio, Jean-François Statsijns, Carmela Aprile, Yaroslav Filinchuk, Sophie Hermans

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Theoretical and Computational Chemistry

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

David Peter Kovacs, Cas van der Oord, Jiri Kucera, Alice Allen, Daniel Cole, Christoph Ortner, Gabor Csanyi

580

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Theoretical and Computational Chemistry

Origin of The Failure of Density Functional Theories in Predicting Inverted Singlet-Triplet Gaps

Soumen Ghosh, Kalishankar Bhattacharyya

198

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Physical Chemistry

Structural and Spectroscopic Characterization of Pyrene Derived Carbon Nano Dots: A Single Particle Level Analysis

Gayatri Batra, Shubham Sharma, Kush Kaushik, Chethana Rao, Pawan Kumar, Krishan Kumar, Subrata Ghosh, Deep Jariwala, Eric A. Stach, Aditya Yadav, Chayan Kanti Nandi

183

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Catalysis

1H NMR Elucidation of Observed Stable Sugar-NaCl-water Complexes in Aqueous Solution

Gan Zhu, Hui Li, Yiqun Li, Liuqun Gu

494

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Inorganic Chemistry

Selective Crystallization of Four Bis(phthalocyaninato)lanthanoid(III) Polymorphs

Maegan Mullenax, Claire Besson

192

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Chemical Education

Significance of Suitable Analogy Usage to Explain Challenging Theories in Chemistry and Other Fields of Science

Bagasse derived [email protected]/Fe3O4 composite: An Approach towards low cost electrocatalyst for oxygen reduction reaction

Rashmi Manippady, Ziyauddin Khan, Akshaya Samal, Manav Saxena

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Physical Chemistry

Many-Worlds QM Tested by Quantum Chemistry: a New Kind of Reaction Rate

Frank Tipler

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Catalysis

Catalytic Carbochlorocarbonylation of Unsaturated Hydrocarbons via C–COCl Bond Cleavage

Elliott Denton, Yong Ho Lee, Sven Roediger, Philip Boehm, Maximillian Fellert, Bill Morandi

257

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Organic Chemistry

A General Strategy to the Intracellular Sensing of Glycosidases using AIE-Based Glycoclusters

Lei Dong, Min-Yu Zhang, Hai-Hao Han, Yi Zang, Guo-Rong Chen, Jia Li, Xiao-Peng He, Sebastien Vidal

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Organic Chemistry

Diarylation of N- and O-nucleophiles through a metal-free cascade reaction

Erika Linde, David Bulfield, Gabriella Kervefors, Nibadita Purkait, Berit Olofsson

217

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Organic Chemistry

Thioderivatives of Resorcin[4]arene and Pyrogallol[4]arene: Are thiols tolerated in the self-assembly process?

Suren Nemat, Konrad Tiefenbacher

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Physical Chemistry

Femtosecond X-ray Spectroscopy Directly Quantifies Transient Excited State Mixed Valency and Subsequent Vibronic Dynamics

Chelsea Liekhus-Schmaltz, Zachary Fox, Amity Andersen, Kasper Kjaer, Roberto Alonso-Mori, Elisa Biasin, Julia Carlstad, Matthieu Chollet, James Gaynor, James Glownia, Kiryong Hong, Thomas Kroll, Jae Hyuk Lee, Benjamin Poulter, Marco Reinhard, Dimosthenis Sokaras, Yu Zhang, Gilles Doumy, Anne-Marie March, Stephen Southworth, Shaul Mukamel, Amy Cordones-Hahn, Robert Schoenlein, Niranjan Govind, Munira Khalil

127

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Organic Chemistry

Oxidation of Electron-Deficient Phenols Mediated by Hypervalent Iodine(V) Reagents: Fundamental Mechanistic Features Revealed by a DFT-Based Investigation

Mona Jalali, Alex Bissember, Brian Yates, Sarah Wengryniuk, Alireza Ariafard

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Catalysis

C-N triple bond cleavage via trans-membrane hydrogenation

Yuxuan Zhang, Nikolay Kornienko

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Materials Chemistry

Routescore: Punching the Ticket to More Efficient Materials Development

Martin Seifrid, Riley J. Hickman, Andrés Aguilar-Granda, Cyrille Lavigne, Jenya Vestfrid, Tony C. Wu, Théophile Gaudin, Emily J. Hopkins, Alán Aspuru-Guzik

305

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Biological and Medicinal Chemistry

Membrane fusion mediated by non-covalent binding of re-engineered cholera toxin assemblies to glycolipids

Sarah Wehrum, Daniel J Williamson, Lina Siukstaite, Thomas R Branson, Taras Sych, Josef Madl, Gemma C Wildsmith, Wenyue Dai, James F Ross, Maren Thomsen, Michael E Webb, Winfried Römer, W Bruce Turnbull

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Energy

Decoupling bulk and interfacial contributions to performance in localized high concentration electrolytes for Li metal batteries

Richard May, Julia Hestenes, Lauren Marbella

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Catalysis

Exploring the Relationship between the CO Oxidation Reaction and the Elemental Composition in Electrocatalysts with Machine Learning - a Case Study of PtRuPdRhAu High Entropy Alloys

Vladislav Mints, Jack Pedersen, Alexander Bagger, Jonathan Quinson, Jan Rossmeisl, Matthias Arenz

154

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Theoretical and Computational Chemistry

Pre-Nucleation Clusters Predict Crystal Structures in Models of Chiral Molecules

John E. Carpenter, Michael Gruenwald

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Biological and Medicinal Chemistry

Ruffling is Essential for Staphylococcus aureus IsdG-catalyzed Degradation of Heme to Staphylobilin

Ariel Schuelke-Sanchez, Amanda Cornetta, Taylor Kocian, Matthew Conger, Matthew Liptak

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Catalysis

Non-innocent hybrid cycloolefin ligands for palladium/olefin cooperative catalysis

Ya-Xin Zheng, Lei Jiao

129

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Biological and Medicinal Chemistry

A microbial sulfoquinovose monooxygenase pathway enables sulfosugar assimilation

Mahima Sharma, James Lingford, Marija Petricevic, Alexander Snow, Yunyang Zhang, Michael Jarva, Janice Mui, Nichollas Scott, Eleanor Saunders, Runyao Mao, Ruwan Epa, Bruna da Silva, Douglas Pires, David Ascher, Malcolm McConville, Gideon Davies, Spencer Williams, Ethan Goddard-Borger

121

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Theoretical and Computational Chemistry

MB-Fit: Software Infrastructure for Data-Driven Many-Body Potential Energy Functions

Ethan Bull-Vulpe, Marc Riera, Andreas Goetz, Francesco Paesani

223

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Organic Chemistry

Divergent Stereochemical Outcomes in the Insertion of Donor/Donor Carbenes into the C–H Bonds of Stereogenic Centers

Sarah Dishman, Croix Laconsay, James Fettinger, Dean Tantillo, Jared Shaw

259

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Biological and Medicinal Chemistry

The Brazilian Compound Library (BraCoLi) Database: A Brazilian Repository of Chemical and Biological Information for Drug Design

Gabriel Corrêa Veríssimo, Valtair Severino dos Santos Junior, Ingrid Ariela do Rosário de Almeida, Marina Sant'Anna Mitraud Ruas, Lukas Galuppo Coutinho, Renata Barbosa de Oliveira, Vinicius Gonçalves Maltarollo, Ricardo José Alves

136

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Organometallic Chemistry

Catalytic Reduction of Dinitrogen into Ammonia and Hydrazine Using Chromium Complexes Bearing PCP-Type Pincer Ligand

Yuya Ashida, Akihito Egi, Kazuya Arashiba, Hiromasa Tanaka, Shogo Kuriyama, Kazunari Yoshizawa, Yoshiaki Nishibayashi

120

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Materials Science

Conversational Artificial Intelligence/Natural Language Processing Algorithms for Modeling and Research Summarization of Friction Stir Welded Aluminum Joints

Akshansh Mishra

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Materials Chemistry

Diamond Membrane Production: The Critical Role of Radicals in the Non-Contact Electrochemical Etching of sp2 Carbon

Josh Tully, Emily Braxton, Sam Cobb, Ben Breeze, Matthew Markham, Mark Newton, Paramaconi Rodriguez, Julie Macpherson

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Nanoscience

Inactivation of novel coronavirus and alpha variant by photo-renewable CuxO/TiO2 nanocomposites

Tetsu Tatsuma, Makoto Nakakido, Takeshi Ichinohe, Yoshinori Kuroiwa, Kengo Tomioka, Chang Liu, Nobuhiro Miyamae, Tatsuya Onuki, Kouhei Tsumoto, Kazuhito Hashimoto, Toru Wakihara

127

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Catalysis

Nickel-catalyzed enantioselective annulation/alkynylation and Sonogashira reaction to form C(sp3)-C(sp) and C(sp2)-C(sp) bonds, respectively

chen hui, Liao xuebin, Tian Boxue, Yao Licheng, Gu Buming, Zhang Yixuan, Liu Yahu A

220

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Organic Chemistry

Au(I)-Catalyzed 6-endo-dig Cyclizations of Aromatic 1,5-Enynes to 2-(Naphthalen-2-yl)anilines Leading to Divergent Syntheses of Benzo[α]carbazole, Benzo[c,h]cinnoline and Dibenzo[i]phenanthridine Derivatives

Jiayue Fu, Bingbing Li, Xiugui Wang, Qida Liang, Xiaoshi Peng, Lu Yang, Tao Wan, Xinxiu Wang, Bin Lin, Maosheng Cheng, Yongxiang Liu

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Theoretical and Computational Chemistry

Hidden Hemibonding in the Aqueous Hydroxl Radical

Bhaskar Rana, John Herbert

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Biological and Medicinal Chemistry

Protective effect of starch-stabilized selenium nanoparticles against the hepato-renal melamine-induced toxicity in male albino rats

Zainab Sabry Othman Ahmed, Mona K. Galal, Elsayed A. Drweesh, Khaled S. Abou-El-Sherbini, Eman A.M. Elzahany, Mohamed Elnagar, Noha A. E. Yasin

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Organic Chemistry

Total Synthesis of (±)-Setigerumine I: Biosynthetic Origins of the Elusive Racemic Papaveracaea Isoxazolidine Alkaloids

Ana Victoria Serna, László Kürti, Juha Henrik Siitonen

602

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Theoretical and Computational Chemistry

Chemformer: A Pre-Trained Transformer for Computational Chemistry

Ross Irwin, Spyridon Dimitriadis, Jiazhen He, Esben Bjerrum

177

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Analytical Chemistry

Patterned Dried Blood Spot Cards for Improved Sampling of Whole Blood

Keith R. Baillargeon, Jessica C. Brooks, Philip R. Miljanic, Charles R. Mace

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Theoretical and Computational Chemistry

Visualization and Quantification of Geometric Diversity in Metal–Organic Frameworks

Thomas C. Nicholas, Eugeny V. Alexandrov, Vladislav A. Blatov, Alexander P. Shevchenko, Davide M. Proserpio, Andrew L. Goodwin, Volker L. Deringer

192

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Biological and Medicinal Chemistry

Subcutaneous administration of the retrograde transport inhibitor Retro-2.1 formulated in a PLGA-PEG-PLGA thermosensitive hydrogel leads to a sustained release of the drug and a better control of its metabolism in vivo

Robin Vinck, Laetitia Anvi Nguyen, Mathilde Munier, Lucie Caramelle, Diana Karpman, Julien Barbier, Jean-Christophe Cintrat, Alain Pruvost, Daniel Gillet

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Theoretical and Computational Chemistry

DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks

Rishal Aggarwal, Akash Gupta, Vineeth Chelur, C. V. Jawahar, U. Deva Priyakumar

246

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Catalysis

QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups

Stefan A. F. Nastase, Andrew Logsdail, Richard Catlow

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Materials Chemistry

Low-Frequency Vibrational Spectroscopy: A Powerful Tool for Revealing Crystalline Magnetic Structures

Zihui Song, Xudong Liu, Anish Ochani, Suling Shen, Qiqi Li, Yiwen Sun, Michael Ruggiero

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Theoretical and Computational Chemistry

BiRDS - Binding Residue Detection from Protein Sequences using Deep ResNets

Vineeth Chelur, U. Deva Priyakumar

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Theoretical and Computational Chemistry

MEMES: Machine learning framework for Enhanced MolEcular Screening

Sarvesh Mehta, Siddhartha Laghuvarapu, Yashaswi Pathak, Aaftaab Sethi, Mallika Alvala, U. Deva Priyakumar

466

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Inorganic Chemistry

Efficient direct nitrosylation of a-diimine rhenium tricarbonyl complexes to structurally nearly identical higher charge congeners activable towards photo-CO release

Sara Nasiri Sovari, Isabelle Kolly, Kevin Schindler, Youri Cortat, Liu Shing-Chi, Aurelien Crochet, Aleksandar Pavic, Fabio Zobi

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Biological and Medicinal Chemistry

Discovery of a Potent and Highly Isoform-Selective Inhibitor of the Neglected Ribosomal Protein S6 Kinase Beta 2 (S6K2)

Stefan Gerstenecker, Lisa Haarer, Martin Schröder, Mark Kudolo, Martin P. Schwalm, Valentin Wydra, Ricardo Serafim, Apirat Chaikuad, Stefan Knapp, Stefan Laufer, Matthias Gehringer

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Materials Science

Singlet and triplet excited-state dynamics of a nonfullerene electron acceptor Y6

Shin-ichiro Natsuda, Yuji Sakamoto, Taiki Takeyama, Rei Shirouchi, Toshiharu Saito, Yasunari Tamai, Hideo Ohkita

103

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Organic Chemistry

All Are Aromatic: A 3D Globally Aromatic Cage Containing Five Types of 2D Aromatic Macrocycles

Longbin Ren, Yi Han, Xudong Hou, Yong Ni, Jishan Wu

190

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Theoretical and Computational Chemistry

Robust ligand-protein docking using an advanced genetic algorithm

David Williams, David Kita, Eric Chang, Douglas Pahel, Qiang Wang

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Physical Chemistry

Electronic structure of NdO via slow photoelectron velocity-map imaging spectroscopy of NdO¯

Mark Babin, Martin DeWitt, Jessalyn DeVine, David McDonald II, Shuan Ard, Nicholas Shuman, Albert Viggiano, Lan Cheng, Daniel Neumark

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Physical Chemistry

Increased Excited State Metallicity in Neutral Cr2On Clusters (n < 5) Upon Sequential Oxidation

Jacob Garcia, Scott Sayres

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Organic Chemistry

BH9, a New Comprehensive Benchmark Dataset for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials

Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, Alberto Otero-de-la-Roza, Gino DiLabio

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Physical Chemistry

Mechanistic investigation and free energies of the reactive adsorption of ethanol at the alumina/water interface

Paul Clabaut, Jérôme Rey, Romain Réocreux, Stephan Steinmann, Carine Michel

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Theoretical and Computational Chemistry

Powerful Statistical Tests for Ordered Data

Jürgen Köfinger, Gerhard Hummer

300

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Earth, Space, and Environmental Chemistry

Wildfire Smoke Impacts on Indoor Air Quality Assessed Using Crowdsourced Data in California

Yutong Liang, Deep Sengupta, Mark Joseph Campmier, Joshua Apte, David M. Lunderberg, Allen Goldstein

108

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Biological and Medicinal Chemistry

Investigating Novel Thiazolyl-Indazole Derivatives as Scaffolds for SARS-CoV-2 MPro Inhibitors

Justin Airas, Catherine A. Bayas, Abdellah N'Ait Ousidi, My Youssef Ait Itto, Aziz Auhmani, Mohamed Loubidi, M'hamed Esseffar, Julie A. Pollock, Carol A. Parish

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Organic Chemistry

A Chiral Interlocking Auxiliary Strategy for the Synthesis of Mechanically Planar Chiral Rotaxanes

Alberto de Juan, David Lozano, Andrew Heard, Michael Jinks, Jorge Meijide Suarez, Graham Tizzard, Stephen Goldup

492

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Energy

Evaluating performance and cycle life improvements in the latest generations of prismatic lithium-ion batteries

Pontus Svens, Jens Groot, Alexander Smith, Matthew Lacey, Rakel Wreland Lindström, Göran Lindbergh

125

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Materials Chemistry

Operando spectroelectrochemistry of redox state kinetics in water-oxidation IrOx electrocatalysts

Carlota Bozal-Ginesta, Reshma R. Rao, Camilo A. Mesa, Xinyi Liu, Sam A.J. Hillman, Ifan E.L. Stephens, James R. Durrant

104

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Catalysis

Suppressing the excitonic effect and reducing the overpotential in narrow band gap covalent organic frameworks of Lieb lattice to enable metal-free photocatalytic overall water splitting

Hongde Yu, Dong Wang

429

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Biological and Medicinal Chemistry

In silico identification and validation of organic triazole based ligands as potential inhibitory drug compounds of SARS-CoV-2 main protease

Vishmapratap Sur, Madhab Kumar Sen, Kateřina Komrsková

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Organometallic Chemistry

Hypervalent Carbon Atoms in a Ferrocene Dication Derivative - [Fe(Si2C5H2)2]2+

Venkatesan S. Thimmakondu

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Analytical Chemistry

Rapid, Presumptive Identification of Seed-Based Toxins using Direct Analysis in Real Time Mass Spectrometry (DART-MS) and its Variants

Edward Sisco, Natalie Damaso, Elizabeth L. Robinson, James M. Robertson, Thomas P. Forbes

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Biological and Medicinal Chemistry

Inhibition of the Hexamerization of SARS-CoV-2 Endoribonuclease and Modeling of RNA Structures Bound to the Hexamer

Duy Tran, Yuta Taira, Takumi Ogawa, Ryoga Misu, Yoshiki Miyazawa, Akio Kitao

109

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Physical Chemistry

Bimodal Evans−Polanyi Relationships in Hydrogen Atom Transfer from C(sp3)--H Bonds to the Cumyloxyl Radical. A Combined Time-Resolved Kinetic and Computational Study

Michela Salamone, Marco Galeotti, Eduardo Romero-Montalvo, Jeffrey van Santen, Benjamin Groff, James Mayer, Gino DiLabio, Massimo Bietti

120

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Biological and Medicinal Chemistry

De Novo Design of Type II Topoisomerase Inhibitors as Potential Antimicrobial Agents Targeting a Novel Binding Region

Kyle Orritt, Juliette Newell, Thomas Germe, Lauren Abbott, Holly Jackson, Benjamin Bury, Anthony Maxwell, Martin McPhillie, Colin Fishwick

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Theoretical and Computational Chemistry

Jahn-Teller Effects in a Vanadate-Stabilized Manganese-Oxo Cubane Water Oxidation Catalyst

Sebastian Mai, Marcus Holzer, Anastasia Andreeva, Leticia González

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Physical Chemistry

Interaction of nanoparticles with lipid films: the role of symmetry

Lucrezia Caselli, Andrea Ridolfi, Gaetano Mangiapia, Pierfrancesco Maltoni, Jean-Francois Moulin, Debora Berti, Nina-Juliane Steinke, Emil Gustafsson, Tommy Nylander, Costanza Montis

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Nanoscience

The Impact of Surface Chemistry on Gold Nanorods Uptake in Stem Cell-derived Therapeutic Cells

Marilyn Mackiewicz, Grant Marquart, Jonathan Stoddard, Trevor McGill, Karen Kinnison, Richard Hugo, Renee Ryals, Scott Schubert, Felicia Zhou

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Nanoscience

Synovial Fluid Profile Dictates Nanopracticle Uptake into Cartilage- Implications of the Protein Corona for Novel Arthitis Treatments

Ula von Mentzer, Tilia Selldén, Loise Råberg, Gizem Erensoy, Anna-Karin Hultgård-Ekwall, Alexandra Stubelius

119

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Catalysis

Atmospheric Nitrogen Fixation via a Porous Coordination Polymer Platform with Bridging Dinitrogen Anions

Yan Xiong, Bang Li, Yuming Gu, Tong Yan, Zhigang Ni, Shuhua Li, Jing-Lin Zuo, Jing Ma, Zhong Jin

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Materials Science

Development of Specially Reinforced Magnesium Composites Prepared by Squeeze Casting Process

Akshansh Mishra, Devarrishi Dixit

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Materials Science

Thermal transport in planar sp2-hybridized carbon allotropes: A comparative study of biphenylene network, pentaheptite and graphene

Penghua Ying, Ting Liang, Yao Du, Jin Zhang, Qiangqiang Ma, Xiaoliang Zeng, Zheng Zhong

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Organic Chemistry

Taming Unhindered Alkyl Azides by Intramolecular Hydrogen-Azide Interaction for Discriminative Conjugation onto Alkyl Diazides

Koshiro Maegawa, Hiroki Tanimoto, Seiji Onishi, Takenori Tomohiro, Tsumoru Morimoto, Kiyomi Kakiuchi

144

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Materials Chemistry

Probing the Edges between Stability and Degradation of a Series of ZnSe-Based Layered Hybrid Semiconductors

Mengwen Yan, Jeremy Feldblyum, Alan Chen, Christopher Myers, Gregory John, Vincent Meyers

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Materials Science

Deep Convolutional Neural Network Algorithm for Prediction of the Mechanical Properties of Friction Stir Welded Copper Joints from its Microstructures

Akshansh Mishra, Asmita Suman

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Energy

Photo Rechargeable Li-Ion Batteries using Nanorod Heterostructure Electrodes

Narayanan Tharangattu Narayanan, Amar Kumar, Pallavi Thakur, Rahul Sharma, Anand Puthirath, Ajayan Pulickel

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Organic Chemistry

3D Computer Vision Models Predict DFT-Level HOMO-LUMO Gap Energies from Force-Field-Optimized Geometries

Michael R. Maser, Sarah E. Reisman

222

Downloads

Theoretical and Computational Chemistry

Long-range interactions boost singlet exciton diffusion in nanofibers of $\pi$-extended polymer chains

Suryoday Prodhan, Samuele Giannini, Linjun Wang, David Beljonne

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Theoretical and Computational Chemistry

Photoinduced bond oscillations in ironpentacarbonylFe(CO)5 give delayed, synchronous bursts of carbonmonoxide(CO) release

Ambar Banerjee, Michael R. Coates, Markus Kowalewski, Hampus Wikmark, Raphael M. Jay, Philippe Wernet, Michael Odelius

129

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Energy

Convolutional Neural Networks for High Throughput Screening of Catalyst Layer Inks for Polymer Electrolyte Fuel Cells

Mohammad Javad Eslamibidgoli, Fabian P. Tipp, Jenia Jistev, Jasna Jankovic, Michael H. Eikerling, Kourosh Malek

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Materials Science

Supervised Machine Learning Classification Algorithms for Detection of Fracture Location in Dissimilar Friction Stir Welded Joints

Akshansh Mishra

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Materials Chemistry

Enhanced visible light absorption in layered Cs3Bi2Br9 through mixed-valence Sn(II) / Sn(IV) doping

Chantalle Krajewska, Seán Kavanagh, Lina Zhang, Dominik Kubicki, Krishanu Dey, Krzysztof Gałkowski, Clare Grey, Samuel Stranks, Aron Walsh, David Scanlon, Robert Palgrave

165

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Catalysis

Low-Valent Tungsten Catalysis Enables Site-Selective Isomerization–Hydroboration of Unactivated Alkenes

Tanner Jankins, Raul Martin-Montero, Phillippa Cooper, Ruben Martin, Keary Engle

554

Downloads

Theoretical and Computational Chemistry

Plasmon Character Index: An Accurate and Efficient Metric for Identifying and Quantifying Plasmons in Molecules

James Langford, Xi Xu, Yang Yang

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Theoretical and Computational Chemistry

Catch the next designer drug: A comparison of methods for predicting in vitro pharmacological profiles using molecular fingerprints

kedan he

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Catalysis

Manganese-Catalyzed Dehydrogenative Silylation of Alkenes Following Two Paral-lel Pathways

Stefan Weber, Manual Glavic, Berthold Stöger, Ernst Pittenauer, Luis Veiros, Karl Kirchner

152

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Organic Chemistry

Asymmetric Total Synthesis of Clionastatins A and B

Wei Ju, Xudong Wang, Hailong Tian, Jinghan Gui

285

Downloads

Organic Chemistry

Total Synthesis via Biomimetic Late-stage Heterocyclization, Assignment of the Relative Configuration and Biological Evalu-ation of the Nitraria Alkaloid (±)-Nitrabirine

Mervic Dongock Kagho, Helen Hintersatz, Andreas Ihle, Haoxuan Zeng, Hedda Schrey, Wera Colisi, Philipp Klahn, Marc Stadler, Clemens Bruhns, Tobias Rüffer, Heinrich Lang, Klaus Banert

200

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Biological and Medicinal Chemistry

Profiling the proteome-wide selectivity of diverse electrophiles

Patrick R. A. Zanon, Fengchao Yu, Patricia Musacchio, Lisa Lewald, Michael Zollo, Kristina Krauskopf, Dario Mrdović, Patrick Raunft, Thomas E. Maher, Marko Cigler, Christopher Chang, Kathrin Lang, F. Dean Toste, Alexey I. Nesvizhskii, Stephan M. Hacker

3,012

Downloads

Theoretical and Computational Chemistry

Double Excitations in Molecules from Ensemble Density Functionals: Theory and Approximations

Tim Gould, Leeor Kronik, Stefano Pittalis

148

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Analytical Chemistry

An Integrative Resource for Network-Based Investigation of COVID-19 Combinatorial Drug Repositioning and Mechanism of Action

A K M Azad, Shadma Fatima, Alexander Capraro, Shafagh A. Waters, Fatemeh Vafaee

355

Downloads

Materials Science

Bayesian optimization of nanoporous materials

Aryan Deshwal, Cory Simon, Janardhan Rao Doppa

356

Downloads

Chemical Education

Ten Essential Delocalization Learning Outcomes: How Well Are They Achieved?

Myriam S. Carle, Romeo Junior El Issa, Nicolas Pilote, Alison B. Flynn

198

Downloads

Inorganic Chemistry

Tuning the excited state properties of [2.2]paracyclophane-based antennas to ensure efficient sensitization of lanthanide ions or singlet oxygen generation.

Shiqi Wu, Laura Abad Galan, Margaux Roux, François Riobé, Boris Le Guennic, Yannick Guyot, Tangui Le Bahers, Laurent Micouin, Olivier Maury, Erica Benedetti

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Theoretical and Computational Chemistry

How Stable Are 2H-MoS2 Edges Under Hydrogen Evolution Reaction Conditions?

Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan Steinmann

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Theoretical and Computational Chemistry

Data-informed reparameterization of modified RNA and the effect of explicit water models: Application to pseudouridine and derivatives

Nivedita Dutta, Indrajit Deb, Joanna Sarzynska, Ansuman Lahiri

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Catalysis

Modulating Electric Field Distribution by Alkali Cations for CO2 Electroreduction in Strongly Acidic Medium

Jun Gu, Shuo Liu, Weiyan Ni, Wenhao Ren, Sophia Haussener, Xile Hu

333

Downloads

Catalysis

Cavity Catalysis: Modifying Linear Free-energy Relationship under Cooperative Vibrational Strong Coupling

Jino GEORGE, Jyoti Lather, Thabassum Ahammad N. K., Jaibir Singh

160

Downloads

Analytical Chemistry

Extended characterization of petroleum aromatics using off-line LC-GC-MS

Khoa Huynh, Annette Eva Jensen, Jonas Sundberg

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Energy

3D-printed hierarchical pillar array electrodes for high performance semi-artificial photosynthesis

Jenny Zhang, Xiaolong Chen, Joshua Lawrence, Laura Wey, Qingshen Jing, Sohini Kar-Narayan, Lukas Schertel, Silvia Vignolini, Christopher Howe

138

Downloads

Inorganic Chemistry

Unusually Strong Long-range Electronic Coupling Across Redox-Active Bridges in M3+/M4+ Mixed-Valence Complexes of Group 4 Congeners

Colby Seth Bell, Nathan J. DeYonker, Curtis E. Moore, Kensha Marie Clark

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Catalysis

From Photoredox Catalysis to the Direct Excitation of EthynylBenziodoXolones: Accessing Alkynylated Quaternary Carbons from Alcohols via Oxalates

Stephanie G. E. Amos, Diana Cavalli, Franck Le Vaillant, Jerome Waser

454

Downloads

Nanoscience

European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials

Jeaphianne van Rijn, Antreas Afantitis, Mustafa Culha, Maria Dusinska, Thomas Exner, Nina Jeliazkova, Eleonora Marta Longhin, Iseult Lynch, Georgia Melagraki, Penny Nymark, Anastasios G. Papadiamantis, David A. Winkler, Hulya Yilmaz, Egon Willighagen

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Materials Science

High-Resolution Ion-Flux Imaging of Proton Transport Through Graphene|Nafion Membranes

Cameron Bentley, Minkyung Kang, Saheed Bukola, Stephen Creager, Patrick Unwin

237

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Biological and Medicinal Chemistry

Selective cellular probes for mammalian thioredoxin reductase TrxR1: rational design of RX1, a modular 1,2-thiaselenane redox probe

Lukas Zeisel, Jan G. Felber, Lena Poczka, Karoline Scholzen, Martin S. Maier, Qing Cheng, Elias S. J. Arnér, Julia Thorn-Seshold, Oliver Thorn-Seshold

155

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Analytical Chemistry

Detection of single amino acid differences in haemoglobin from blood samples using a nanopore

Gang Huang, Roderick Corstiaan Abraham Versloot, Giovanni Maglia

141

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Inorganic Chemistry

Direct Aerobic Generation of a Ferric Hydroperoxo Intermediate via a Preorganized Secondary Coordination Sphere

Kate Jesse, Sophie Anferov, Kelsey Collins, Juan Valdez-Moreira, Alexander Filatov, John Anderson

112

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Theoretical and Computational Chemistry

A close-up look at the chemical space of commercially available building blocks for medicinal chemistry

Yuliana Zabolotna, Dmitriy Volochnyuk, Sergey Ryabukhin, Dragos Horvath, Kostiantyn Gavrylenko, Gilles Marcou, Yurii Moroz, Olexandr Oksiuta, Alexandre Varnek

524

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Catalysis

Highly Active Platinum Single-Atom Catalyst grafted onto 3D Carbon Cloth Support for the Electrocatalytic Hydrogen Evolution Reaction

Po-Wei Yu, Sait Elmas, Xun Pan, Yanting Yin, Christopher T. Gibson, Gunther G. Andersson, Mats R. Andersson

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Theoretical and Computational Chemistry

Communication: Multi-reference Approach to the Computation of Double-Core-Hole Spectra

Bruno Nunes Cabral Tenorio, Piero Decleva, Sonia Coriani

151

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Theoretical and Computational Chemistry

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

Yudong Qiu, Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan, Trevor Gokey, Victoria T. Lim, Chaya Stern, Andrea Rizzi, Xavier Lucas, Bryon Tjanaka, Michael R. Shirts, Michael Gilson, John Chodera, Christopher I. Bayly, David Mobley, Lee-Ping Wang

798

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Inorganic Chemistry

Catalytic Activation via π –Backbonding in Halogen Bonds?

Andrew Wang, Pierre Kennepohl

344

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Catalysis

1- and 2-Azetines via Visible Light-Mediated [2+2]-Cycloadditions of Alkynes and Oximes

Corinna Schindler, Emily Wearing, Dominique Blackmun, Marc Becker

485

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Materials Chemistry

Materials Precursor Score: Modelling Chemists' Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors

Steven Bennett, Filip Szczypiński, Lukas Turcani, Michael Briggs, Rebecca L. Greenaway, Kim Jelfs

235

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Theoretical and Computational Chemistry

Virtual Homonuclear Decoupling in Direct Detection NMR Experiments using Deep Neural Networks

Gogulan Karunanithy, Harry Mackenzie, D Flemming Hansen

259

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Organic Chemistry

Divergent Total Syntheses of Aspidospermidine, N-Methylaspidospermidine, N-Acetylaspidospermidine and Aspido-spermine via a Tandem Cyclization of Tryptamine-Ynamide

Lu Yang, Siwen Huang, Rongkang Huang, Anbin Hou, Sen Zhang, Hongwei Su, Xiaohong Ding, Bin Lin, Maosheng Cheng, Yongxiang Liu

193

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Theoretical and Computational Chemistry

Ultrafast intersystem crossing in xanthone from wavepacket dynamics simulations

Marc Alías Rodríguez, Coen De Graaf, Miquel Huix-Rotllant

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Inorganic Chemistry

A Six-Coordinate High-Spin FeIV=O Species of Cucurbit[5]uril: A Highly Potent Catalyst for C-H Hydroxylation of Methane, If synthesised

Gopalan Rajaraman, Ravi Kumar, Mahesh Sundararajan

120

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Theoretical and Computational Chemistry

Nonadiabatic dynamics with spin-flip versus linear-response time-dependent density functional theory: A case study for the protonated Schiff base C5H6NH2+

Xing Zhang, John Herbert

103

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Catalysis

Remarkable Enhancement of Catalytic Activity of Cu-Complexes in the Electrochemical Hydrogen Evolution Reaction (HER) by Using Triply-Fused Porphyrin

Biprajit Sarkar, Shubhadeep Chandra, Arijit Singha Hazari, Qian Song, David Hunger, Nicolas I. Neuman, Joris van Slageren, Elias Klemm

150

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Catalysis

Chemoselective, Scalable Nickel-Electrocatalytic O-Arylation of Alcohols

phil baran, Hai-Jun Zhang, Longrui Chen, Martins Oderinde, Jacob Edwards, yu Kawamata

1,216

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Nanoscience

Denatured crude protein extracts from the sea anemone Entacmaea quadricolor as capping agents for silver nanoclusters

Rafael Espiritu, Jasmin Chu

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Catalysis

Engineering a Non-Natural Photoenzyme for Improved Photon Efficiency

Bryce Nicholls, Daneil Oblinsky, Sarah Kurtoic, Daria Grosheva, Yuxuan Ye, Gregory Scholes, Todd Hyster

261

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Physical Chemistry

Ordering of Small Molecules on Hydrophobic Self-Assembled n-Alkanethiols: Delicate Balance of Interfacial and Intermolecular Interactions

Mithun Ghosh, Ding-Shyue Yang

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Biological and Medicinal Chemistry

The NIH Lipo-COVID Study: A pilot NMR investigation of lipoprotein subfractions and other metabolites in patients with severe COVID-19.

Rami A. Ballout, Hyesik Kong, Maureen Sampson, James D. Otvos, Andrea Cox, Sean Agbor-Enoh, Alan T. Remaley

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Chemical Education

Response process validity evidence in chemistry education research

Jacky M. Deng, Nicholas Streja, Alison B. Flynn

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Materials Chemistry

Catalyzed Reaction of Isocyanates (RNCO) with Water

Mark Wolf, Jonathon Vandezande, Henry Schaefer

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Theoretical and Computational Chemistry

Characterization of Cisplatin/Membrane Interactions by QM/MM Energy Decomposition Analysis

Gustavo Cárdenas, Álvaro Pérez-Barcia, Marcos Mandado, Juan J. Nogueira

127

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Materials Chemistry

Oxidation resistance of hard boron-rich chalcogenides B6X and B12X (X = S, Se)

Vladimir L. Solozhenko

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Earth, Space, and Environmental Chemistry

Results of VAMAS Survey Regarding Microplastic Issues

Stefania Federici, Monika Rani, Laura Eleonora Depero

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Catalysis

A copper(I)-catalyzed sulfonylative Hiyama cross-coupling

Aurélien Adenot, Lucile Anthore-Dalion, Emmanuel Nicolas, Jean-Claude Berthet, Pierre Thuéry, Thibault Cantat

228

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Organic Chemistry

Electron-withdrawing Group Modified Carbazolophane Donors for Deep Blue Thermally Activated Delayed Fluorescence OLEDs

Abhishek Kumar Gupta, Zhen Zhang, Eduard Spuling, Maria Kaczmarek, Yichuan Wang, Zahid Hassan, Ifor Samuel, Stefan Braese, Eli Zysman-Colman

307

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Organic Chemistry

Molecular Design and Synthesis of Dicarbazolophane-Based Cen-trosymmetric through-Space Donors for Solution-Processed TADF OLEDs

Zhen Zhang, Stefan Diesing, Ettore Crovini, Abhishek Kumar Gupta, Eduard Spuling, Xuemin Gan, Olaf Fuhr, Martin Nieger, Zahid Hassan, Ifor Samuel, Stefan Bräse, Eli Zysman-Colman

242

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Organic Chemistry

Expedient Single Step Access to Strained Tricyclic Ketals

Sravan Jonnalagadda, Bader Huwaimel, Shirisha Jonnalagadda, Jered Garrison, Paul C. Trippier

111

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Earth, Space, and Environmental Chemistry

Direct and indirect photodegradation of atrazine and S-metolachlor in agriculturally impacted surface water and associated C and N isotope fractionation

Guillaume Drouin, Boris Droz, Frank Leresche, Sylvain Payraudeau, Jeremy Masbou, Gwenaël Imfeld

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Energy

Direct measurement of oxygen mass transport at the nanoscale

Federico Baiutti, Francesco Chiabrera, David Diercks, Andrea Cavallaro, Lluis Yedra, Lluis Lopez-Conesa, Alex Morata, Sonia Estradé, Francesca Peiró, Ainara Aguadero, Albert Tarancon

117

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Biological and Medicinal Chemistry

One-pot synthesis of benzo[c]chromene-6-ones via domino Suzuki-Miyaura cross-coupling followed by oxidative lactonization catalyzed by in situ generated palladium nanoparticles under aqueous-aerobic condition

Jayanta Kumar Ray, Yasin Nuree

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Materials Science

Study of strain-induced structural, electronic, mechanical, and transport properties of one-dimensional monoatomic ultrathin gold nanowire: A DFT-NEGF approach

Shambhu Bhandari Sharma, Ramchandra Bhatta, Keshav Raj Sigdel, Rajendra P Adhikari

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Theoretical and Computational Chemistry

Reinforcement Learning Configuration Interaction

Joshua Goings, Hang Hu, Chao Yang, Xiaosong Li

314

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Physical Chemistry

Surface and Volumetric Phenomena on Polyaniline Supported Electrocatalysts

Graziela Ferreira, Mohmmad Khalid, Teko Napporn, Roberto Torresi, Hamilton Varela

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Biological and Medicinal Chemistry

Repurposing 57 well-known drugs for three COVID-19 targets: Mpro, Spike, RdRp

Bhavishya Nelakuditi, Awantika Shrivastava

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Analytical Chemistry

One-step hydrothermal synthesis of 4-Metylimidazole Decorated Carbon Nanoparticles and Their Fluorescence Enhancement Sensing of Heavy Metal Ions

Tak Kim, Jung-ho Yun, Sue Boyd, Christopher Brown

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Earth, Space, and Environmental Chemistry

On the Utility of Coated POSS-Polyimides for Vehicles in Very Low Earth Orbit (VLEO)

Timothy Minton, Thomas Schwartzentruber, Chenbiao Xu

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Theoretical and Computational Chemistry

JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields

Mehmet Cagri Kaymak, Ali Rahnamoun, Kurt A. O'Hearn, Adri C. T. van Duin, Kenneth M. Merz Jr., Hasan Metin Aktulga

191

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Catalysis

Electrocatalytic metal hydride generation using concerted proton electron transfer mediators

Subal Dey, Fabio Masero, Enzo Brack, Marc Fontecave, Victor Mougel

186

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Organic Chemistry

Reaction Classification and Yield Prediction using the Differential Reaction Fingerprint DRFP

Daniel Probst, Philippe Schwaller, Jean-Louis Reymond

291

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Nanoscience

In-situ characterization of discharge products of lithium-oxygen battery using Flow Electrochemical Atomic Force Microscopy

Henry Andres Cortés Páez, Horacio Corti

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Materials Science

Cell-instructive surface gradients of photo-responsive amyloid-like fibrils

Adriana Maria Ender, Kübra Kaygisiz, Hans-Joachim Räder, Franz J. Mayer, Christopher V. Synatschke, Tanja Weil

102

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Theoretical and Computational Chemistry

Electronic structure and electron-transport properties of three metal hexacyanoferrates

Kevin Hurlbutt, Feliciano Giustino, Mauro Pasta, George Volonakis

189

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Chemical Engineering and Industrial Chemistry

The impact of binary water-CO2 isotherm models on the optimal performance of sorbent-based direct air capture processes.

John Young, Enrique García-Díez, Susana Garcia, Mijndert van der Spek

230

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Nanoscience

A Systematic Study to Unravel the Potential of using Polysaccharides based Organic Nanoparticles Versus Hybrid Nanoparticles for Pesticide Delivery

Ritu Mahajan, Abdul Selim, Neethu K M, Sandeep Sharma, Vijayakumar Shanmugam, Govindasamy Jayamurugan

279

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Theoretical and Computational Chemistry

Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet-Singlet and Singlet-Triplet Excitation Energies

Marcos Casanova Paez, Lars Goerigk

328

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Biological and Medicinal Chemistry

Screening for inhibitors of main protease in SARS-CoV-2: in silico and in vitro approach avoiding secondary amides

Kazuki Yamamoto, Nobuaki Yasuo, Masakazu Sekijima

162

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Energy

Using Voltammetry Augmented with Physics-Based Modeling and Bayesian Hypothesis Testing to Estimate Electrolyte Composition

Alexis Fenton, Jr., Fikile Brushett

150

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Theoretical and Computational Chemistry

Machine Learning to Accelerate Screening for Marcus Reorganization Energies

Omri Abarbanel, Geoffrey Hutchison

201

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Analytical Chemistry

Determining the Ethanol Concentrations in Ethyl Alcohol-Based Hand Sanitizers with Different Expiration Dates Using Fourier-Transform Infrared Spectroscopy (FT-IR)

Max Shlafstein, Emily Hannah, Ling Hao

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Theoretical and Computational Chemistry

Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm

Nicolai Ree, Mads Koerstz, Kurt V. Mikkelsen, Jan H. Jensen

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Theoretical and Computational Chemistry

A systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations

Sachini P. Kadaoluwa Pathirannahalage, Nastaran Meftahi, Aaron Elbourne, Alessia C. G. Weiss, Chris F. McConville, Agilio Padua, David A. Winkler, Margarida Costa Gomes, Tamar L. Greaves, Quinn A. Besford, Tu C. Le, Andrew J. Christofferson

419

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Theoretical and Computational Chemistry

JigCell: A New Environment to Simulate the Dynamics of Memory Formation

Onur Alpturk

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Biological and Medicinal Chemistry

Development of Diazaborines as ROS Sensitive Linkers for the Construction of Stimuli-Responsive Antibody Drug Conjugates

Pedro Gois, João António, Joana Carvalho, Ana André, Joana Dias, Hélio Faustino, Ricardo Lopes, Luis Veiros, Gonçalo Bernardes, Frederico Silva

149

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Materials Science

Selective and stoichiometric incorporation of ATP by self-assembling amyloid fibrils.

Robert Dec, Wojciech Puławski, Wojciech Dzwolak

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Biological and Medicinal Chemistry

Conformational analysis between 6M71 (SARS COV2 RNA-dependent RNA polymerase) and CHEMBL3120791 using GROMACS Molecular Dynamic simulation.

Pavan Gudipati

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Physical Chemistry

Singlet to triplet conversion in molecular hydrogen and its role in parahydrogen induced polarization

Danil Markelov, Vitaly Kozinenko, Stephan Knecht, Alexey Kiryutin, Alexandra Yurkovskaya, Konstantin Ivanov

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Organometallic Chemistry

A Broadly Applicable Alkyl-Alkyl Suzuki-Miyaura Cross-Coupling Reaction Catalyzed by an Iron-Based Complex

Chet Tyrol, Jeffery Byers

294

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Materials Chemistry

Photo-triggered Aggregation-Induced Emission and Direct Generation of 4D Soft Patterns

Huilin Xie, Zhao Li, Junyi Gong, Lianrui Hu, Parvej Alam, Xiaofan Ji, Yubing Hu, Joe, Hon Chung Chau, Jacky, Wing Yip Lam, Ryan, Tsz Kin Kwok, Ben Zhong Tang

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Biological and Medicinal Chemistry

Revealing Substrate Positioning Dynamics in Non-heme Fe(II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation

Rimsha Mehmood, Vyshnavi Vennelakanti, Heather Kulik

135

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Organic Chemistry

Cu-Catalyzed Cross-Coupling of Nitroarenes with Aryl Boronic Acids to Construct Diarylamines.

Xinyu Guan, Tom Driver

155

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Biological and Medicinal Chemistry

Amide-to-ester substitution as a strategy for optimizing PROTAC permeability and cellular activity

Victoria Klein, Adam Bond, Conner Craigon, R. Scott Lokey, Alessio Ciulli

1,082

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Theoretical and Computational Chemistry

The Mode of Therapeutic Action of 2-deoxy D-glucose: Anti- Viral or Glycolysis Blocker?

Boyli Ghosh, Sudip Roy, Jayant K. Singh

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Theoretical and Computational Chemistry

Quantum chemical calculations to trace back reaction paths for the prediction of reactants

Yosuke Sumiya, Yu Harabuchi, Yuuya Nagata, Satoshi Maeda

134

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Theoretical and Computational Chemistry

Computational Scaling Relationships Predict Experimental Activity and Rate Limiting Behavior in Homogenous Water Oxidation

Daniel Harper, Heather Kulik

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Biological and Medicinal Chemistry

Targeting transthyretin in Alzheimer’s disease: drug discovery of small-molecule chaperones as disease-modifying drug candidates for Alzheimer’s disease

Ellen Y Cotrina, Luis Miguel Santos, Josep Rivas, Dani Blasi, Jose Pedro Leite, Marcia A Liz, Maria Antònia Busquets, Antoni Planas, Rafel Prohens, Ana Gimeno, Jesús Jiménez_Barbero, Luis Gales, Jordi Llop, Jordi Quintana, Isabel Cardoso, GEMMA ARSEQUELL

111

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Materials Science

Hybrid ionic plastic crystals in the race for enhanced low-pressure barocaloric materials

Jorge Salgado-Beceiro, Juan Manuel Bermúdez-García, Enric Stern-Taulats, Javier García-Ben, Socorro Castro-García, Manuel Sánchez-Andújar, Xavier Moya, María Antonia Señarís-Rodríguez

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Theoretical and Computational Chemistry

Using collocation and solutions for a sum-of-product potential to compute vibrational energy levels for general potentials

Jesse Simmons, Tucker Carrington

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Organic Chemistry

Unusual Rearrangement-Remercuration Reactions of Allylic Silanols

Shyam Sathyamoorthi, Someshwar Nagamalla, Ranjeet Dhokale, Frederick Seidl, Joel Mague

106

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Analytical Chemistry

Mesoporous Silica with Covalently Immobilized Anthracene as Adsorbent for SPE Recovery of PAHs Pollutants from Highly Lipidic Solutions

Albina Mikhraliieva, Rodrigo Araújo Gonçalves, Volodymyr Zaitsev

111

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Biological and Medicinal Chemistry

Development of an Acrylamide-Based Inhibitor of Protein S-Acylation

Saara-Anne Azizi, Tong Lan, Clémence Delalande, Rahul Kathayat, Fernando Benales Mejia, Alice Qin, Noah Brookes, Perla Sandoval, Bryan Dickinson

607

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Organic Chemistry

Uncertainty Quantification of Reactivity Scales

Jonny Proppe, Johannes Kircher

193

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Nanoscience

PhotoPhage: A Virus-based Photothermal Therapeutic Agent

Arezoo Shahrivarkevishahi, Michael A. Luzuriaga, Fabian C. Herbert, Alisia C. Tumac, Olivia R. Brohlin, Yalini H. Wijesundara, Candace Benjamin, Hamilton Lee, Perouza Parsamian, Jeremiah J. Gassensmith

209

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Catalysis

Boosting efficiency in light-driven water splitting by synchronizing reaction and transport processes through dynamic irradiation

Fabian Huber, Maximilian Sender, Maximilian Moersch, Simon Kaufhold, Dirk Ziegenbalg, Sven Rau

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Theoretical and Computational Chemistry

Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces

Shampa Raghunathan

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Catalysis

Towards optimal photocatalytic hydrogen generation from water using pyrene-based metal-organic frameworks

F. Pelin Kinik, Andres Ortega Guerrero, Fatmah Mish Ebrahim, Christopher P. Ireland, Ozge Kadioglu, Amber Mace, Mehrdad Asgari, Berend Smit

103

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Theoretical and Computational Chemistry

The Ionic Atmosphere Effect on the Absorption Spectrum of a Flavoprotein: A Reminder to Consider the Importance of Solution Ions

Benjamin Dratch, Yoelvis Orozco-Gonzalez, Giovanni Gadda, Samer Gozem

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Organic Chemistry

Origin of Increased Reactivity in Rhenium-Mediated Cycloadditions of Tetrazines

Aneta Turlik, Kendall N. Houk, Dennis Svatunek

196

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Materials Chemistry

Direct synthesis of barium titanium oxyhydride promising for electrode material with hydrogen permeability

Tasuku Uchimura, Fumitaka Takeiri, Kei Okamoto, Takashi Saito, Takashi Kamiyama, Genki Kobayashi

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Materials Chemistry

Failure-experiment-supported optimization of poorly reproducible synthetic conditions for novel lanthanide metal-organic frameworks with two-dimensional secondary building units

Yu Kitamura, Emi Terado, Zechen Zhang, Hirofumi Yoshikawa, Tomoko Inose, Hiroshi Uji-i, Masaharu Tanimizu, Akihiro Inokuchi, Yoshinobu Kamakura, Daisuke Tanaka

402

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Catalysis

Kinetic Resolution of Sulfur-Stereogenic Sulfoximines by Pd(II)-MPAA Catalyzed C-H Arylation and Olefination

Kallol Mukherjee, Nicolas Grimblat, Somratan Sau, Koushik Ghosh, Majji Shankar, Vincent Gandon, Akhila Sahoo

207

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Analytical Chemistry

Functional Group Resolved Nuclear Spin Relaxation in Porous Media

Neil Robinson, Eric May, Michael Johns

102

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Inorganic Chemistry

Role of ‘O’ Substitution in Expanded Porphyrins on Uranyl Complexation: Orbital and density based analyses

Saparya Chattaraj, Arunasis Bhattacharyya, Biswajit Sadhu

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Catalysis

Phage-Assisted Continuous Evolution and Selection of Enzymes for Chemical Synthesis

Krysten A. Jones, Harrison M. Snodgrass, Ketaki Belsare, Bryan C. Dickinson, Jared C. Lewis

391

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Materials Chemistry

Low Electronic Conductivity of Li7La3Zr2O12 (LLZO) Solid Electrolytes from First Principles

Alex Squires, Daniel Davies, Sunghyun Kim, David Scanlon, Aron Walsh, Benjamin Morgan

576

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Nanoscience

Understanding and Overcoming Proximity Effects in Multi-Spot Two-Photon Direct Laser Writing

Caroline Arnoux, Luis-Adrian Perez-Covarrubias, Alexandre Khaldi, Quentin Carlier, Patrice Baldeck, Kevin Heggarty, Akos Banyasz, Cyrille Monnereau

163

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Catalysis

Ambient Conversion of Carbon Dioxide into Liquid Fuel by a Heterogeneous Synergetic Dual Single-Atom Catalyst

Guoqing Ren, Jikai Sun, Shengliang Zhai, Li Yang, Tie Yu, Lei Sun, Weiqiao Deng

133

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