Theoretical and Computational Chemistry

Last Month

Materials Chemistry

Coarse-grained modelling to predict the packing of porous organic cages

Emma Wolpert, Kim Jelfs

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Inorganic Chemistry

Theoretical Study on the Mechanism of Hydrogen Evolution Reaction Catalyzed by Platinum Subnanoclusters

Keita Kuge, Kosei Yamauchi, Ken Sakai

134

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Materials Chemistry

Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆)

Seán R. Kavanagh, Christopher N. Savory, Shanti M. Liga, Gerasimos Konstantatos, Aron Walsh, David O. Scanlon

263

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Theoretical and Computational Chemistry

The Newton-X platform: new software developments for surface hopping and nuclear ensembles

Mario BARBATTI, Mattia Bondanza, Rachel Crespo-Otero, Baptiste Demoulin, Pavlo Dral, Giovanni Granucci, Fabris Kossoski, Hans Lischka, Benedetta Mennucci, Saikat Mukherjee, Marek Pederzoli, Maurizio Persico, Max Pinheiro Jr, Jiri Pittner, Felix Plasser, Eduarda Sangiogo Gil, Lijljana Stojanovic

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Physical Chemistry

Common Trends of Chiral Induced Spin Selectivity and Optical Dichroism with Varying Helix Pitch: A First-Principles Study

Carmen Herrmann, Aida Saghatchi, Vladimiro Mujica, Sumit Naskar

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Organometallic Chemistry

Diverse Reactivity of an Iron–Aluminium Complex with Substituted Pyridines

Nikolaus Gorgas, Andrew White, Mark Crimmin

118

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Theoretical and Computational Chemistry

Machine learning for yield prediction for chemical reactions using in situ sensors

Joseph Davies, David Pattison, Jonathan Hirst

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Theoretical and Computational Chemistry

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

Andrew Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Balint Aradi, Alexei Arbuznikov, Paul Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cances, Emily Carter, Pratim Chattaraj, Henry Chermette, Ilaria Ciofini, Daniel Crawford, Frank De Proft, John Dobson, Caludia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulous, Peter Gill, Paola Gori-Giorgi, Andreas Gorling, TIm Gould, Stefan Grimme, Oleg Gritsenko, Hans Jorgen Jensen, Erin Johnson, Robert Jones, Martin Kaupp, Andreas Koster, Leeor Kronik, Anna Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-Francois Loos, Neepa Maitra, Frank Neese, John Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor Staroverov, Jianwei Sun, Erik Tellgren, David Tozer, Sam Trickey, Carsten Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Wesolowski, Xin Xu, Weitao Yang

3,974

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Biological and Medicinal Chemistry

How Nature makes O2: an electronic level mechanism for water oxidation in photosynthesis.

Patrick O'Malley, Felix Rummel

166

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Materials Chemistry

Ultra-stable metallic freestanding multilayer borophene with elevated work function

Bing Zheng, Jing He, Ying Xie, Yin-yin Qian, Jiao Zhang, Zhe Wang, Yi-nan Tang, Li-ying Cui, Yin-mei Wu, Lin Yang, Hai-tao Yu

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Theoretical and Computational Chemistry

Hydration Structure of Na+ and K+ Ions in Solution Predicted by Data-Driven Many-Body Potentials

Debbie Zhuang, Marc Riera, Ruihan Zhou, Alexander Deary, Francesco Paesani

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Theoretical and Computational Chemistry

Multiscale modelling of phosphate…π contacts in RNA U-turns reveals AMBER force-field deficiencies

Klaudia Mráziková, Holger Kruse, Vojtěch Mlýnský, Pascal Auffinger, Jiří Šponer

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Catalysis

2-propanol decomposition at the Co3O4 (001)/H2O Interface: Influence of Temperature, Surface Composition and Electrochemical Environment

Amir H. Omranpoor, Tim Kox, Eckhard Spohr, Stephane Kenmoe

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Theoretical and Computational Chemistry

Graphite-supported Ptn Cluster Electrocatalysts: Major Change of Active Sites as a Function of the Applied Potential

Julen Munarriz, Zisheng Zhang, Philippe Sautet, Anastassia N. Alexandrova

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Theoretical and Computational Chemistry

Perturbative expansion of non-orthogonal product approach for charge-transfer states

Ilya Glebov, Vladimir Poddubnyy, Daniil Khokhlov

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Theoretical and Computational Chemistry

Tidying up the conformational ensemble of a disordered peptide by computational prediction of spectroscopic fingerprints

Monika Michaelis, Lorenzo Cupellini, Carl Mensch, Carole C. Perry, Massimo Delle Piane, Lucio Colombi Ciacchi

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Organic Chemistry

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

Dalton Hanaway, Rose Kennedy

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Theoretical and Computational Chemistry

Artificial Neural Network to Predict Structure-based Protein-protein Free Energy of Binding from Rosetta-calculated Properties

Matheus Ferraz, José Neto, Roberto Lins, Erico Teixeira

184

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Physical Chemistry

Modeling vibronic spectra of linear aggregates in MATLAB

Pranav Kasetty, DIvij Mishra, Jayashree Nagesh

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Theoretical and Computational Chemistry

β-NiOOH is An Active Electrocatalyst for the Ammonia Oxidation Reaction Predicted by Density Functional Theory

Rachelle M. Choueiri, Leanne D. Chen

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Theoretical and Computational Chemistry

Chemoinformatics and Artificial Intelligence Colloquium: Progress and Challenges to Develop Bioactive Compounds

Jürgen Bajorath, Ana L. Chávez-Hernández, Miquel Duran-Frigola, Eli Fernández-de Gortari, Johann Gasteiger, Edgar López-López, Gerald M. Maggiora, José L. Medina-Franco, Oscar Méndez-Lucio, Jordi Mestres, Ramón Alain Miranda-Quintana, Tudor I. Oprea, Fabien Plisson, Fernando D. Prieto-Martínez, Raquel Rodríguez-Pérez, Paola Rondón-Villarreal, Fernanda I. Saldívar-Gonzalez, Norberto Sánchez-Cruz, Marilia Valli

399

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Catalysis

The Performance of Different Water Models on the Structure and Function of Cytochrome P450 Enzymes

Shalini Yadav, Vandana Kardam, Ankita Tripathi, Shruti T G, Kshatresh Dubey

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Materials Chemistry

What is the maximum charge uptake of Lindqvist-type polyoxovanadates in organic-inorganic heterostructures?

Anastasia Sorokina, Dmitry A. Rydnyk, Kirill Yu. Monakhov, Thomas Heine

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Theoretical and Computational Chemistry

Computational evolution of new catalysts for the Morita–Baylis–Hillman reaction

Julius Seumer, Jan H. Jensen

153

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Theoretical and Computational Chemistry

QM/MM Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms

Bella L. Grigorenko, Igor V. Polyakov, Goran Giudetti, Shirin Faraji, Anna I. Krylov, Alexander V. Nemukhin

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Catalysis

Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-based Grand-Canonical Monte Carlo

Jiayan Xu, Wenbo Xie, Yulan Han, Peijun Hu

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Materials Chemistry

Synthesis and Calculations of Wurtzite Al1−xGdxN Heterostructural Alloys

Rebecca W. Smaha, Keisuke Yazawa, Andrew Norman, John S. Mangum, Geoff L. Brennecka, Andriy Zakutayev, Sage R. Bauers, Prashun Gorai, Nancy Haegel

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Theoretical and Computational Chemistry

Enhancing Sampling of Water Rehydration upon Ligand Binding using Variants of Grand Canonical Monte Carlo

Yunhui Ge, Oliver Melling, Weiming Dong, Jonathan Essex, David Mobley

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Chemical Engineering and Industrial Chemistry

A toy model of a catalytic filter in series with a gas sensor

Gbenga Fabusola, Gina Noh, Cory Simon

108

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Biological and Medicinal Chemistry

Src kinase app: valid inhibitor generation and prediction with explanation using predictive model and selfies

Mohamed Abd Elaleem

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Theoretical and Computational Chemistry

Quantum versus Classical Unimolecular Fragmentation Rate Constants and Activation Energies at Finite Temperature from Direct Dynamics Simulations

Federica Angiolari, Simon Huppert, Riccardo Spezia

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Theoretical and Computational Chemistry

Protein control of photochemistry and transient intermediates in phytochromes

Giacomo Salvadori, Veronica Macaluso, Giulia Pellicci, Lorenzo Cupellini, Giovanni Granucci, Benedetta Mennucci

255

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Physical Chemistry

Vibronic Coupling Effect on the Vibrationally-Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQAD

Sirong Lin, Zheng Pei, Bin Zhang, Huili Ma, Wanzhen Liang

383

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Theoretical and Computational Chemistry

Rapid and accurate mapping of reaction condition-dependent alloy phase diagrams via Bayesian evolutionary multitasking

Shuang Han, Steen Lysgaard, Tejs Vegge, Heine Anton Hansen

101

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Theoretical and Computational Chemistry

Data-driven Generation of Perturbation Networks for Relative Binding Free Energy Calculations

Jenke Scheen, Mark Mackey, Julien Michel

317

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Biological and Medicinal Chemistry

The First CACHE Challenge – Identifying Binders of the WD-Repeat Domain of Leucine-Rich Repeat Kinase 2

Mihai Burai-Patrascu, Anita K. Nivedha, Ophélie Rostaing, Prakash Chukka, Nicolas Moitessier, Josh Pottel

206

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Theoretical and Computational Chemistry

Which corners to cut? Guidelines on choosing optimal settings to maximise sampling with limited computational resources

Peter V. Coveney, Shunzhou Wan, Agastya P. Bhati, Alexander D. Wade

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Theoretical and Computational Chemistry

A computational tool to accurately and quickly predict 19F NMR chemical shifts of molecules with fluorine-carbon and fluorine-boron bonds

Alexandre Dumon, Henry Rzepa, Carla Alamillo-Ferrer, Jordi Bures, Richard Procter, Tom Sheppard, Andrew Whiting

202

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Theoretical and Computational Chemistry

Modulating Aggregation in Microemulsions: The Dispersion by Competitive Interaction Model

Biswajit Sadhu, Aurora Clark

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Biological and Medicinal Chemistry

Antimicrobial Activity of Rhenium Di- and Tricarbonyl Diimine Complexes: Insights on Membrane-Bound S. aureus Proteins Binding

Kevin Schindler, Youri Cortat, Miroslava Nedyalkova, Aurélien Crochet, Marco Lattuada, Aleksandar Pavic, Fabio Zobi

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Analytical Chemistry

Sensing Gas Mixtures by Analyzing the Spatiotemporal Optical Responses of Liquid Crystals using 3D Convolutional Neural Networks

Nanqi Bao, Shengli Jiang, Alexander Smith, James Schauer, Manos Mavrikakis, Reid Van Lehn, Victor Zavala, Nicholas Abbott

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Theoretical and Computational Chemistry

Modeling the expansion of virtual screening libraries

Jiankun Lyu, John Irwin, Brian Shoichet

350

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Organic Chemistry

Stacked 3D Antiaromaticity in the π-Congested Space Between the Aromatic Rings in the Anthracene Dimer

Tomohiko Nishiuchi, Yuta Makihara, Hiroyasu Sato, Takashi Kubo

116

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Theoretical and Computational Chemistry

Design of Time-Dependent Photoacoustic Tomography (TD-PAT) to measure and monitor the growth rate and treatment of cancer

Arijit Bag

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Theoretical and Computational Chemistry

Atomic scale mechanism of Pt catalyst restructuring under a pressure of gas

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

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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

1,650

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Theoretical and Computational Chemistry

Amplitude Reordering Accelerates the Adaptive Variational Quantum Eigensolver Algorithms

Zhihao Lan, WanZhen Liang

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Catalysis

The Surface State: A Tricky Part of Dual-Atom Electrocatalysts

Weijie YANG, Zhenhe JIA, Binghui Zhou, Li Wei, Zhengyang Gao, Hao Li

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Materials Chemistry

Towards predictive design of electrolyte solutions by accelerating ab initio simulation with neural networks.

Junji Zhang, Joshua Pagotto, Timothy Duignan

124

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Catalysis

Understanding activity trends in furfural hydrogenation on transition metal surfaces

Sihang Liu, Nitish Govindarajan, Karen Chan

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Theoretical and Computational Chemistry

Starting from the bottom: Coupling a genetic algorithm and pore network model for porous electrode design

Rik van Gorp, Maxime van der Heijden, Mohammad Amin Sadeghi, Jeffrey Gostick, Antoni Forner Cuenca

116

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Theoretical and Computational Chemistry

Modelling amorphous materials via a joint solid-state NMR and X-ray absorption spectroscopy and DFT approach: application to alumina

Angela F Harper, Steffen P Emge, Pieter C M M Magusin, Clare P Grey, Andrew J Morris

364

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Theoretical and Computational Chemistry

Kinetic energy density for open-shell systems: Analysis and development of a novel technique

Priya Priya, Mainak Sadhukhan

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Theoretical and Computational Chemistry

Modeling coarse-grained van der Waals interactions using dipole-coupled anisotropic quantum Drude oscillators

Prasanta Bandyopadhyay, Mainak Sadhukhan

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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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Energy

Ab-Initio Energetics of Electrochemical Ion Insertion into Manganese Oxides

Evan Zoltan Carlson, William Chueh, J. Tyler Mefford, Michal Bajdich

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Materials Chemistry

ARC-MOF: A Diverse Database of Metal-Organic Frameworks with DFT-Derived Partial Atomic Charges and Descriptors for Machine Learning

Jake Burner, Jun Luo, Andrew White, Adam Mirmiran, Ohmin Kwon, Peter G. Boyd, Stephen Maley, Marco Gibaldi, Scott Simrod, Victoria Ogden, Tom K. Woo

212

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Theoretical and Computational Chemistry

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

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

355

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Biological and Medicinal Chemistry

Why Ortho- and Para-Hydroxy Metabolites Can Scavenge Free Radicals That the Parent Atorvastatin Cannot? Important Pharmacologic Insight from Quantum Chemistry

Ioan Baldea

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Physical Chemistry

Trajectory Surface Hopping for a Polarizable Embedding QM/MM

Mattia Bondanza, Baptiste Demoulin, Filippo Lipparini, Mario Barbatti, Benedetta Mennucci

138

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Theoretical and Computational Chemistry

Ensemble Simulations of 2-Hydroxypropyl-β-cyclodextrin Complexes with All-Atom Molecular Dynamics Simulations

Jeppe Tværmose Munk, Simon Nygaard-Thomsen, Thorleif Riis Bay Stokholm, Mads Rosander Langhorn, Casper Steinmann

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Physical Chemistry

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Marc H. Garner, Rubén Laplaza, Clemence Corminboeuf

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Energy

Investigating diffusion pathways, mechanochemical milling and the electrochemical stability window for the Li5NCl2/Li9N2Cl3 solid electrolyte

Victor Landgraf, Theodosios Famprikis, Swapna Ganapathy, Lars Bannenberg, Joris de Leeuw, Marnix Wagemaker

130

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Theoretical and Computational Chemistry

Structure-based computational approaches for characterization and functional elucidation of the fusion protein from Nipah henipavirus

Abu Saim Mohammad Saikat

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Energy

Systematic studies of graphite intercalation compounds with various intercalants using a first-principles calculation

Teruyasu Mizoguchi, Naoto Kawaguchi, Kiyou Shibata

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Theoretical and Computational Chemistry

The Involvement of Triplet State in the Isomerization of Retinaloids

Ofer Filiba, Veniamin Borin, Igor Schapiro

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Organic Chemistry

Chemosensoric properties of porphyrin analogues ionized forms by spectrophotometry and quantum chemistry: 5,10,15,20-tetraphenyl-21-thia- and 5,10,15,20-tetraphenyl-21,23-dithiaporphyrins

Svetlana Pukhovskaya, Yulia Ivanova, Sergey Syrbu, Anna Plotnikova, Ilya Kuzmin, Oleg Pimenov, Sergey Shlykov

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Materials Science

Supramolecular Semiconductivity through Emerging Ionic Gates in Ion-Nanoparticle Superlattices

Chiara Lionello, Claudio Perego, Andrea Gardin, Rafal Klajn, Giovanni M. Pavan

108

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Earth, Space, and Environmental Chemistry

CHEMICAL SPACE ANALYSIS AND PROPERTY PREDICTION FOR CARBON CAPTURE AMINE MOLECULES

James McDonagh, Stamatia Zavitsanou, Alexander Harrison, Dimitry Zubarev, Benjamin Wunsch, Theordore van Kessel, Flaviu Cipcigan

143

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Theoretical and Computational Chemistry

Efficient machine learning configuration interaction for bond breaking problems

Madhumita Rano, Debashree Ghosh

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Physical Chemistry

Importance and Impact of International Agreements or Protocols to Protect Ozone and Beyond

Montu K. Hazra, Soumen Mondal, Saikat Sadhukhan

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Physical Chemistry

SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes

Jiahui Yu, Chengwei Zhang, Yingying Cheng, Yun-Fang Yang, Yuan-Bin She, Fengfan Liu, Weike Su, An Su

161

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Theoretical and Computational Chemistry

pH Accelerates the Long-Range Electron Transfer for Lignin Degradation via Second-Sphere H-Bonding Interactions

Wenhan Fang, Shishi Feng, Zhihui Jiang, WanZhen Liang, Pengfei Li, Binju Wang

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Inorganic Chemistry

Deprotonation from Diphenylsilane with Organosilyllithium Agents

Atsushi Takamori, Shoki Ito, Yuji Naruse

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Chemical Engineering and Industrial Chemistry

Dielectric metal/metal oxide nanocomposites: modeling response properties at multiple scales

Brett Henderson, Archita Adluri, Irina Paci

115

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Physical Chemistry

Sella, an open-source automation-friendly molecular saddle point optimizer

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

213

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Catalysis

Efficiency and suitability when exploring the conformational space of phase transfer catalysts

Iñigo Iribarren, Cristina Trujillo

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Theoretical and Computational Chemistry

Complexes++: Efficient and versatile coarse-grained simulations of protein complexes and their dense solutions

Max Linke, Patrick Quoika, Berenger Bramas, Jürgen Köfinger, Gerhard Hummer

148

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Physical Chemistry

Theory of Protein Charge Transfer: Electron Transfer between Tryptophan Residue and Active Site of Azurin

Setare Sarhangi, Dmitry Matyushov

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Theoretical and Computational Chemistry

Force field parameterization and molecular dynamics simulation of epoxy resin interaction with boron nitride nanotube surfaces

Swapnil Sambhaji Bamane, Krishan Kanhaiya, Hendrik Heinz, Gregory Odegard

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Theoretical and Computational Chemistry

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

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

288

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Materials Science

Insights on the amphiphillicity of cellulose: competitive wetting by polar and apolar solvents

Xavier Martínez-Soler, David Malaspina, Irene Antón-Sales, Soledad Roig-Sánchez, Natalia Martínez-Reyes, Anna Laromaine, Anna Roig, JORDI FARAUDO

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Theoretical and Computational Chemistry

Multi-fidelity machine learning models for improved high-throughput screening predictions

David Buterez, Jon Paul Janet, Steven Kiddle, Pietro Liò

429

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Energy

Stability of magnesium binary and ternary compounds for batteries determined from first principles

Mohsen Sotoudeh, Axel Gross

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Theoretical and Computational Chemistry

Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

Gabriel Braun, Itamar Borges Jr., Adelia A. J. Aquino, Hans Lischka, Felix Plasser, Silmar A. do Monte, Elizete Ventura, Saikat Mukherjee, Mario Barbatti

135

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Energy

A Representational Alternating Quark Model of Nuclear Structure

Raymond Walsh

928

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Biological and Medicinal Chemistry

Insights into the Importance of WPD-Loop Sequence for Activity and Structure in Protein Tyrosine Phosphatases

Ruidan Shen, Rory M. Crean, Keith J. Olsen, Marina Corbella, Ana Rita Calixto, Teisha Richan, Tiago A. S. Brandão, Ryan D. Berry, Alex Tolman, J. Patrick Loria, Sean J. Johnson, Shina Caroline Lynn Kamerlin, Alvan C. Hengge

246

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Theoretical and Computational Chemistry

Tunable Porosity and Conjugation in Ferrocene Polymers of Intrinsic Microporosity

Theresa Chua, Liza Welch, Congyu Qian, Jeremy Feldblyum, Heidi Hendrickson

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Physical Chemistry

Dipole Effects in the Photoelectron Angular Distributions of the Sulfur Monoxide Anion

Beverly Ru, C. Annie Hart, Richard Mabbs, Samer Gozem, Anna I. Krylov, Andrei Sanov

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Energy

Co-Ion Desorption as the Main Charging Mechanism in Metallic 1T-MoS2 Supercapacitors

Sheng Bi, Mathieu Salanne

119

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Biological and Medicinal Chemistry

Quantum-based modeling of protein-ligand interaction: The complex of RutA with uracil and molecular oxygen

Igor Polyakov, Alexander Nemukhin, Tatiana Domratcheva, Anna Kulakova, Bella Grigorenko

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Catalysis

The Source of Proton in the Noyori−Ikariya Reaction

Nikolay V. Tkachenko, Pavel Rublev, Pavel A. Dub

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Physical Chemistry

The RMG Database for Chemical Property Prediction

Matthew S. Johnson, Xiaorui Dong, Alon Grinberg Dana, Yunsie Chung, David Farina, Ryan J. Gillis, Mengjie Liu, Nathan W. Yee, Katrin Blondal, Emily Mazeau, Colin Grambow, A. Mark Payne, Kevin Spiekermann, Hao-Wei Pang, C. Franklin Goldsmith, Richard H. West, William H. Green

110

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Materials Chemistry

Phosphine-stabilized hidden ground states in gold clusters investigated via a Au_n(PH_3)_m database

Caitlin McCandler, Jakob Dahl, Kristin Persson

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Physical Chemistry

Bond breaking of furan-maleimide adducts via a diradical sequential mechanism under an external mechanical force

Manuel Cardosa-Gutierrez, Guillaume De Bo, Anne-Sophie Duwez, Francoise Remacle

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Physical Chemistry

Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software

Alon Grinberg Dana, Matthew Johnson, Joshua Allen, Sandeep Sharma, Sumathy Raman, Mengjie Liu, Connie Gao, Colin Grambow, Mark Goldman, Duminda Ranasinghe, Ryan Gillis, Allen Mark Payne, Yi-Pei Li, Enoch Dames, Zachary Buras, Nick Vandewiele, Nathan Yee, Shamel Merchant, Beat Buesser, Caleb Class, Franklin Goldsmith, Richard West, William Green

179

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Organic Chemistry

A quantum-chemical analysis on the Lewis acidity of diaryl-halonium ions

Raphael Robidas, Dominik Reinhard, Stefan M. Huber, Claude Legault

402

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Physical Chemistry

Homogeneous ice nucleation rates for mW and TIP4P/ICE models through Lattice Mold calculations

Ignacio Sanchez-Burgos, Andres R. Tejedor, Carlos Vega, Maria M. Conde, Eduardo Sanz, Jorge Ramirez, JORGE R. ESPINOSA

183

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Theoretical and Computational Chemistry

Structural, Dynamical, and Entropic Differences Between SARS-CoV and SARS-CoV-2 s2m Elements Using Molecular Dynamics Simulations

Adam H. Kensinger, Joseph A. Makowski, Kendy A. Pellegrene, Joshua A. Imperatore, Caylee L. Cunningham, Caleb J. Frye, Patrick E. Lackey, Mihaela-Rita Mihailescu, Jeffrey D. Evanseck

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Theoretical and Computational Chemistry

Sequestering and metamorphosis of molecular nitrogen at ambient conditions: role of bonding and back-bonding

Ratan Logdi, Arijit Bag, Ashwani Kumar Tiwari

155

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Theoretical and Computational Chemistry

Performance of Density Functionals and Semiempirical 3c Methods for Small Gold-Thiolate Clusters Au3(SMe)3

Maya Khatun, Sayan Paul, Saikat Roy, Subhasis Dey, Anakuthil Anoop

136

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Theoretical and Computational Chemistry

A systematic core-shell approach for coarsening nanoparticle-membrane interactions: application to silver nanoparticles

Ankush Singhal, Agur Sevink

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Materials Chemistry

Functional Group Pair Distance based Descriptor for Isomerization in Porous Molecular Framework Materials

Maryam Nurhuda, Yusuf Hafidh, Carole C. Perry, Matthew A. Addicoat

118

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Theoretical and Computational Chemistry

Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories

Lucien Dupuy, Francesco Talotta, Federica Agostini, David Lauvergnat, Bill Poirier, Yohann Scribano

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Biological and Medicinal Chemistry

SARS-CoV-2 and MERS-CoV spike protein binding studies support stable mimic of bound 9-O-acetylated sialic acids

Lisa Oh, Ajit Varki, Xi Chen, Lee-Ping Wang

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Materials Chemistry

Locating guest molecules inside metal-organic framework pores with a multiscale computational approach

Michelle Ernst, Tomasz Poręba, Lars Gnägi, Ganna Gryn'ova

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Theoretical and Computational Chemistry

Stereoelectronics-Aware Molecular Representation Learning

Daniil Boiko, Thiago Reschützegger, Benjamin Sanchez-Lengeling, Samuel Blau, Gabriel Gomes

542

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Theoretical and Computational Chemistry

Uni-Dock: A GPU-Accelerated Docking Program Enables Ultra-Large Virtual Screening

Yuejiang Yu, Chun Cai, Zhengdan Zhu, Hang Zheng

349

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Energy

Designing Efficient Tandem Organic Solar Cells with Machine Learning and Genetic Algorithms

Brianna Greenstein, Geoffrey Hutchison

130

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Theoretical and Computational Chemistry

a coarse-grained molecular dynamics description of docetaxel-conjugate release from plga matrices

Martina Pannuzzo, Alessia Felici, Paolo Decuzzi

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Theoretical and Computational Chemistry

Predicting the Partitioning Behavior of Per- and Poly-Alkyl Substances (PFAS) on Liquid-Solid Interface for Carbon and Mineral Based Surfaces using Multivariate Linear Regression Models with K-Fold Cross Validation.

Harsh Patel, Hyo-shin Park, Renzun Zhao

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Materials Science

P-terminated InP(001) surfaces: Surface band bending and reactivity to water

Dominik Christian Moritz, Isaac Azahel Ruiz Alvarado, Mohammad Amin Zare Pour, Agnieszka Paszuk, Tilo Frieß, Erich Runge, Jan Philipp Hofmann, Thomas Hannappel, Wolf Gero Schmidt, Wolfram Jaegermann

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Chemical Engineering and Industrial Chemistry

Topological Analysis of Molecular Dynamics Simulations using the Euler Characteristic

Alexander Smith, Spencer Runde, Alex Chew, Atharva Kelkar, Utkarsh Maheshwari, Reid Van Lehn, Victor Zavala

150

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Materials Science

Flexible Nanogenerators based on Enhanced Flexoelectricity in Hausmannite Membranes

Chinmayee Gowda, John Cavin, Partha Kumbhakar, Chandra Sekhar Tiwary, Rohan Mishra

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Theoretical and Computational Chemistry

Nuclear Gradient Expressions for Molecular Cavity Quantum Electrodynamics Simulations using Mixed Quantum-Classical Methods

Wanghuai Zhou, Deping Hu, Arkajit Mandal, Pengfei Huo

119

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Chemical Education

eChem: A notebook exploration of quantum chemistry

Thomas Fransson, Mickael Delcey, Iulia Brumboiu, Manuel Hodecker, Xin Li, Zilvinas Rinkevicius, Andreas Dreuw, Young Min Rhee, Patrick Norman

404

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Theoretical and Computational Chemistry

mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

Application of Multiple Length Crosslinkers to the Characterization of Gaseous Protein Structure

Melanie Cheung See Kit, Ian Webb

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