Theoretical and Computational Chemistry

Last Month

Catalysis

Metal clusters supported on transition metal carbides for efficient CH4 and CO2 conversion

Hector Prats, Michail Stamatakis

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Materials Chemistry

Errors in characterization and modeling undermine the report of the synthesis of γ-graphyne via alkyne metathesis

William Blake Martin, Shane M. Parker, Valentin Rodionov

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Theoretical and Computational Chemistry

Hydrogen adsorption on magnesium-decorated (3, 3) and (5, 0) boron nitride nanotubes

Maryam Kosar, Mehdi Noura, Abbas Rahdar, John Trant

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Materials Chemistry

Engineering Host-Guest Interactions in Organic Framework Materials for Drug Delivery

Michelle Ernst, Ganna Gryn'ova

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Theoretical and Computational Chemistry

In search of Covalent Organic Framework photocatalysts: A DFT-based screening approach

Beatriz Mouriño, Kevin Maik Jablonka, Andres Ortega-Guerrero, Berend Smit

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Theoretical and Computational Chemistry

Two modes of fusogenic action for influenza virus fusion peptide

Michal Michalski, Piotr Setny

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Theoretical and Computational Chemistry

A Computational and Experimental Examination of the CID of Phosphorylated Serine

George Barnes, Kristopher Kolonko, Kenneth Lucas, Klaudia Poplawski

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Theoretical and Computational Chemistry

Construction of a Polarizable Force Field for Molecular Dynamics Simulation of a NaOTF Water-In-Salt Electrolyte

Majid Rezaei, Sung Sakong, Axel Gross

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Physical Chemistry

Soft Matter under Pressure: Pushing Particle-Field Molecular Dynamics to the Isobaric Ensemble

Samiran Sen, Morten Ledum, Sigbjørn Løland Bore, Michele Cascella

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Theoretical and Computational Chemistry

The chemical library space and its application to DNA-Encoded Libraries

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

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Physical Chemistry

Fractional Charge Density Functional Theory and Its Application to the Electro-Inductive Effect

Jun-Hyeong Kim, Dongju Kim, Weitao Yang, Mu-Hyun Baik

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Catalysis

Inept N2 Activation of Tri-Nuclear Nickel Complex with Labile Sulfur Ligands Facilitates Selective N2H4 Formation in Electrocatalytic Conversion of N2

Anuj Kumar Ray, Ankan Paul

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Theoretical and Computational Chemistry

∆-Machine Learning for Quantum Chemistry Prediction of Solution-phase Molecular Properties at the Ground and Excited States

Xu Chen, Pinyuan Li, Eugen Hruska, Fang Liu

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Theoretical and Computational Chemistry

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

Shoichi Ishida, Tanuj Aasawat, Masato Sumita, Michio Katouda, Tatsuya Yoshizawa, Kazuki Yoshizoe, Koji Tsuda, Kei Terayama

161

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Theoretical and Computational Chemistry

Virtual Screening and binding mode analysis of selected FDA approved drugs against PLpro target: An effort to identify therapeutics to combat COVID-19

Mitra Ashouri, Rohoullah Firouzi

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Theoretical and Computational Chemistry

Molecular Descriptor and Criterion for Efficient N-Doping of Organic Semiconductors

Chunlin Xu, Dong Wang

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Inorganic Chemistry

Altering the Spectroscopy, Electronic Structure, and Bonding of Organometallic Curium(III) Upon Coordination of 4,4-bipyridine

Brian Long, Maria Beltran-Leiva, Joseph Sperling, Todd Poe, Cristian Celis-Barros, Thomas Albrecht-Schoenzart

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Theoretical and Computational Chemistry

Deconstructing Allostery: Computational Assessment of the Binding Determinants of Allosteric PTP1B Modulators

Adele Hardie, Benjamin P Cossins, Silvia Lovera, Julien Michel

127

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Theoretical and Computational Chemistry

HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks

Albert Thie, Maximillian F.S.J. Menger, Shirin Faraji

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Theoretical and Computational Chemistry

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

Deping Hu, Pengfei Huo

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Physical Chemistry

A Simple Topology-based Model for Predicting Activation Barriers of Chemical Reactions at 0 K

Leandro Henríquez

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Theoretical and Computational Chemistry

Gargoyles: An Open Source Graph-based molecular optimization method based on Deep Reinforcement Learning

Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima

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Organic Chemistry

Triplet Phenylarsinidene and Its Oxidation to Dioxophenylarsine

Weiyu Qian, Peter R. Schreiner, Artur Mardyukov

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Theoretical and Computational Chemistry

Language models can identify enzymatic active sites in protein sequences

Yves Gaetan Nana Teukam, Loïc Kwate Dassi, Matteo Manica, Daniel Probst, Philippe Schwaller, Teodoro Laino

1,138

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Energy

Synergizing ontologies and graph databases for highly flexible materials-to-device workflow representations

Max Dreger, Kourosh Malek, Mohammed J. Eslamibidgoli, Michael H. Eikerling

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Theoretical and Computational Chemistry

Prediction of enzyme catalysis by computing reaction energy barriers via steered QM/MM Molecular Dynamics Simulations and Machine Learning

Daniel Platero-Rochart, Tatyana Krivobokova, Michael Gastegger, Gilbert Reibnegger, Pedro Alejandro Sánchez-Murcia

119

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Theoretical and Computational Chemistry

An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces

Nawras Abidi, Stephan Steinmann

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Theoretical and Computational Chemistry

Latent Spaces for Antimicrobial Peptide Design

Samuel Renaud, Rachael Mansbach

240

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Physical Chemistry

NMRlipids Databank makes data-driven analysis of biomembrane properties accessible for all

Anne Kiirikki, Hanne Antila, Lara Bort, Pavel Buslaev, Favela Fernando, Tiago Mendes Ferreira, Patrick Fuchs, Rebeca Garcia-Fandino, Ivan Gushchin, Batuhan Kav, Patrik Kula, Milla Kurki, Alexander Kuzmin, Jesper Madsen, Markus Miettinen, Ricky Nencini, Thomas Piggot, Angel Pineiro, Suman Samantray, Fabian Suarez-Leston, Samuli Ollila

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Theoretical and Computational Chemistry

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

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

1,037

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Theoretical and Computational Chemistry

Rapid mapping of alloy surface phase diagrams via Bayesian evolutionary multitasking

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

385

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Theoretical and Computational Chemistry

Feed Forward Neural Network for Predicting Enantioselectivity of the Asymmetric Negishi Reaction

Abbigayle Cuomo, Sebastian Ibarraran, Sanil Sreekumar, Haote Li, Jungmin Eun, Jan Paul Menzel, Pengpeng Zhang, Frederic Buono, Jeff Song, Robert Crabtree, Victor Batista, Timothy Newhouse

129

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Theoretical and Computational Chemistry

ChatGPT in Drug Discovery

Gaurav Sharma, Abhishek Thakur

436

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Theoretical and Computational Chemistry

Complete active space methods for NISQ devices: The importance of canonical orbital optimization for accuracy and noise resilience

Juan Ángel de Gracia Triviño, Mickael G Delcey, Göran Wendin

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Theoretical and Computational Chemistry

Excited-state energy component analysis for molecules - Why the lowest excited state is not always the HOMO-LUMO transition

Patrick Kimber, Felix Plasser

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Nanoscience

Direct time-frequency response of electronic coherences in assemblies of colloidal CdSe quantum dot dimers probed at room temperature by 2-dimensional electronic spectroscopy

Francoise Remacle, Raphael Levine, Elisabetta Collini, James Hamilton, Carlo Dibenedetto, Marinella Striccoli, Edoardo Amarotti

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Nanoscience

Nanosecond dynamics of solitons in confined Bose-Einstein condensates

Vinitha Johny, Siddharth Ghosh

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Physical Chemistry

Memory unlocks the future of biomolecular dynamics: Transformative tools to uncover physical insights accurately and efficiently

Anthony Dominic, Siqin Cao, Andres Montoya-Castillo, Xuhui Huang

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Physical Chemistry

Molecular Dynamics Investigation of Nanoscale Hydrophobicity of Polymer Surfaces: What Makes Water Wet?

Hang Zhang, Sankaran Sundaresan, Michael Webb

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Physical Chemistry

Degenerate and Non-Degenerate Two-Photon Absorption of Coumarin Dyes

Ismael Elayan, Alex Brown

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Theoretical and Computational Chemistry

Basis for accurate protein pKa prediction with machine learning

Zhitao Cai, Tengzi Liu, Qiaoling Lin, Jiahao He, Xiaowei Lei, Fangfang Luo, Yandong Huang

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Physical Chemistry

Isomerization of phenanthrene dication studied by tagging photodissociation ion spectroscopy and DFT calculations

Aleksandr Y. Pereverzev, Corentin Rossi, Jana Roithová

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Organic Chemistry

Solvent induced 1H NMR chemical shifts of annulenes

Swrangsi Goyary, Manash Jyoti Sarmah, Himangshu Prabal Goswami, Nilamoni Nath

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Materials Chemistry

Chemically Inspired Convolutional Neural Network using Electronic Structure Representation

Dong Hyeon Mok, Daeun Shin, Jonggeol Na, Seoin Back

108

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Theoretical and Computational Chemistry

How do Cyclopropane Fatty Acids Protect the Cell Membrane of Escherichia coli in Cold Shock?

Archita Maiti, Abhay Kumar, Snehasis Daschakraborty

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Theoretical and Computational Chemistry

Reply to “On the existence of collective interactions”

Vojtech Sadek, Shahin Sowlati-Hashjin, SeyedAbdolreza Sadjadi, Mikko Karttunen, Angel Martin-Pendas, Cina Foroutan-Nejad

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Theoretical and Computational Chemistry

Large-scale modelling of sparse kinase activity data

Sohvi Luukkonen, Erik Meijer, Giovanni Tricarico, Johan Hofmans, Pieter Stouten, Gerard van Westen, Eelke Lenselink

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Catalysis

Implicating the Role of Au-H Bonds in Photochemical N2 Fixation by Ruthenium Doped Gold Clusters

MUNIA SULTANA, Sayan Paul, Ankan Paul

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Organic Chemistry

Cyclopropylcarbinyl-to-homoallyl carbocation equilibria influence the stereospecificity in the nucleophilic substitution of cyclopropylcarbinols

Sean Larmore, Pier Alexandre Champagne

349

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Materials Chemistry

Inducing Exraordinarily Piezoelectric Response via Homogeneous and Heterogeneous Functionalization of a Sc2C Nanosheet, A Quantum Chemical Investigation

Khaled El-Kelany, Safwat Abdel-Azeim, Oliver Kuehn, Ahmed El-Zatahry, Mohamed Shibl

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Theoretical and Computational Chemistry

Toward routine Kohn-Sham inversion using the "Lieb-response" approach

Tim Gould

202

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Theoretical and Computational Chemistry

On the energy-specific photodissociation pathways of 14N2 and 14N15N isotopomers to N atoms of different reactivity: a quantum dynamical perspective

Natalia Gelfand, Ksenia Komarova, Francoise Remacle, Raphael D. Levine

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Theoretical and Computational Chemistry

A mechanistic model explaining ligand affinity for, and partial agonism of, cannabinoid receptor 1

Fred Shahbazi, Daniel Meister, Sanam Mohammadzadeh, John Trant

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Theoretical and Computational Chemistry

Definition and benchmarking of ab initio fragment methods for accurate excimer potential energy surfaces

Bónis Barcza, Ádám B. Szirmai, John F. Stanton, Attila Tajti, Péter G. Szalay

100

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Theoretical and Computational Chemistry

Molecular insights into the Stereospecificity of Arginine in RNA tetraloop folding

Amal Vijay, Arnab Mukherjee

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Biological and Medicinal Chemistry

Deconstructing the potency and cell-line selectivity of membranolytic anticancer peptides

Cristina Martínez-Hernández, Mariana del Carmen Aguilera-Puga, Fabien Plisson

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Theoretical and Computational Chemistry

Exploring activity landscapes with extended similarity: is Tanimoto enough?

Timothy Dunn, Edgar Lopez-Lopez, Taewon Kim, Jose Luis Medina Franco, Ramon Miranda-Quintana

332

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Catalysis

Direct π-Activation vs. O-Activation in Halogen Bonding Catalysis

Raphaël Robidas, Claude Legault

235

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Analytical Chemistry

Assessment of Adsorbate π-backbonding in Copper(I) Metal-Organic Frameworks via Multinuclear NMR Spectroscopy and Density Functional Theory Calculations

Lena M. Funke, Romit Chakraborty, Kurtis M. Carsch, Martin Head-Gordon, Jeffrey R. Long, Jeffrey A. Reimer

142

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Theoretical and Computational Chemistry

Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals

Kazuma Uemura, Masaaki Saitow, Takaki Ishimaru, Takeshi Yanai

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Theoretical and Computational Chemistry

Explaining compound activity predictions with a substructure-aware loss for graph neural networks

Kenza Amara, Raquel Rodriguez-Perez, José Jiménez Luna

511

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Theoretical and Computational Chemistry

GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

Anshuman Kumar, Pablo Arantes, Aakash Saha, Giulia Palermo, Bryan Wong

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Polymer Science

Open Macromolecular Genome: Generative Design of Synthetically Accessible Polymers

Seonghwan Kim, Charles Schroeder, Nicholas Jackson

121

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Energy

An alternating quark ball-and-stick model of nuclear structure

Understanding correlation between structure and entangled photon pair properties with metal-organic frameworks

Sanoj Raj, Rubén A. Fritz, Felipe Herrera, Yamil J. Colón

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Chemical Education

Magnetic “Coulomb” Barrier

Raymond Walsh

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Theoretical and Computational Chemistry

Quantum molecular dynamics simulations of the effect of secondary modes on the photoisomerization of a retinal chromophore model

Ari Pereira, Joachim Knapik, Ahai Chen, David Lauvergnat, Federica Agostini

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Theoretical and Computational Chemistry

Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals

Mohamed Abdel-Rahman, Mohamed Mahmoud, Abolfazl Shiroudi, Mohamed Shibl

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Theoretical and Computational Chemistry

A Quantum Chemical Study on the Anti-SARS-CoV-2 Activity of TMPRSS2 Inhibitors

Akihiro Kondo, Kazuhiro J. Fujimoto, Takeshi Yanai

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Theoretical and Computational Chemistry

Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations

Finlay Clark, Graeme Robb, Daniel Cole, Julien Michel

204

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Theoretical and Computational Chemistry

Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application

Jan Patrick Unsleber

173

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Theoretical and Computational Chemistry

On the role of charge transfer in many-body non-covalent interactions

Jan Řezáč, Aurélien de la Lande

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Theoretical and Computational Chemistry

On the molecular dynamic of quercetin and chitosan behavior in water and 1-octhanol at different temperatures

Ricardo Stefani, Isabelle Silva Aguiar

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Theoretical and Computational Chemistry

Anti-ohmic Nanoconductors: Myth, Reality and Promise

Ashima Bajaj, Md. Ehesan Ali

246

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Physical Chemistry

QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets

Arif Ullah, Luis E. Herrera Rodr ́iguez, Pavlo O. Dral, Alexei A. Kananenka

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Physical Chemistry

Calculation of the ELF in the excited state with single determinant methods

Andrea Echeverri, Miguel Gallegos, Tatiana Gómez, Angél Martín Pendás, Carlos Cárdenas

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Theoretical and Computational Chemistry

Feature selection in molecular graph neural networks based on quantum chemical approaches

Daisuke Yokogawa, Kayo Suda

253

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Nanoscience

Size and Composition Dependent Electronic, Structural and Optical Properties of Transition Metal Dichalcogenide Nanoflakes

Paresh Rout, Vignesh Balaji, Nesta Benno, Shalini Tomar, Varadharajan Srinivasan

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Theoretical and Computational Chemistry

Non-adiabatic couplings and conversion dynamics between localized and charge transfer excitations from Many-Body Green's Functions Theory

Gianluca Tirimbo, Björn Baumeier

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Physical Chemistry

Kinetics and Mechanisms of Pressure-induced Ice Amorphization and Polyamorphic Transitions in a Machine-learned Coarse-Grained Water Model

Debdas Dhabal, Valeria Molinero

111

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Materials Chemistry

Variable Amine Spacing Determines Depolymerization Rate in Polydiketoenamines

Alex Epstein, Jeremy Demarteau, Brett Helms, Kristin Persson

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Materials Science

A Multi-modal Pre-training Transformer for Universal Transfer Learning in Metal-Organic Frameworks

Yeonghun Kang, Hyunsoo Park, Berend Smit, Jihan Kim

1,085

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Physical Chemistry

Photochemical Upconversion in Solution: The Role of Oxygen and Magnetic Field Response

Roslyn Forecast, Francesco Campaioli, Timothy W. Schmidt, Jared H. Cole

197

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Theoretical and Computational Chemistry

Modulating Activity and Selectivity of CO2 Electroreductions at Au-Water Interfaces via Tuning Local Cation Concentration

Xueping Qin, Tejs Vegge, Heine Hansen

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Theoretical and Computational Chemistry

The “Carbonyl-Lock” Mechanism Underlying Non-Aromatic Fluorescence in Biological Matter

Gonzalo Díaz Mirón, Jonathan A. Semelak, Luca Grisanti, Alex Rodriguez, Irene Conti, Martina Stella, Nicola Seriani, Nađa Došlić, Ivan Rivalta, Marco Garavelli, Dario A. Estrin, Gabriele S. Kaminski Schierle, Mariano C. González Lebrero, Ali Hassanali, Uriel N. Morzan

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Biological and Medicinal Chemistry

pyCHARMM: Embedding CHARMM Functionality in a Python Framework

Joahua Buckner, Xiaorong Liu, Arghya Chakravorty, Yujin Wu, Luis Cervantes, Thanh Lai, Charles Brooks

268

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Organic Chemistry

Spectroscopic and Computational Study of Organocatalytic Umpolung of Bromocations: An Accelerated Stereoselective Dibromination Protocol

Jeetendra Panda, Jigyansa Sahoo, Juhi Dutta, Himansu Sekhar Biswal, Gokarneswar Sahoo

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Physical Chemistry

2-Propanol Interacting with Co3O4(001):A combined AIMD and vSFS study

Amir H. Omranpoor, Anupam Bera, Denise Bullert, Matthias Linke, Soma Salamon, Samira Weber, Heiko Wende, Eckart Hasselbrink, Eckhard Spohr, Stephane Kenmoe

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Physical Chemistry

Adsorbate Organization Characterized by Sublevelset Persistent Homology

Nitesh Kumar, Aurora Clark

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Polymer Science

Modular Software for Generating and Modelling Diverse Polymer Databases

Alejandro Santana-Bonilla, Raquel Lopez-Rios De Castro, Peike Sun, Robert Ziolek, Christian Lorenz

173

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Theoretical and Computational Chemistry

Absolute value of bond dissociation energy as a reaction direction marker.

Adel iakubov

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Catalysis

Combining first-principles kinetics and experimental data to establish guidelines for product selectivity in electrochemical CO(2) reduction

Georg Kastlunger, Hendrik Heenen, Nitish Govindarajan

298

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Theoretical and Computational Chemistry

Size-Dependent Errors in Real-Time Electron Density Propagation

Karnamohit Ranka, Christine M. Isborn

106

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Physical Chemistry

Shock-Induced Cooling in Liquid Nitrogen Revisited

Rebecca Lindsey, Sorin Bastea, Sebastien Hamel, Yanjun Lyu, Nir Goldman, Laurence Fried

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Chemical Engineering and Industrial Chemistry

A reaction network of AP decomposition: the missing piece from atomic simulations

Qingzhao Chu, Xiaolong Fu, Dongping Chen

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Catalysis

Leveraging QM/MM and Molecular Dynamics Simulations to Decipher the Reaction Mechanism of the Cas9 HNH Domain to Investigate off-Target Effects

Yazdan Maghsoud, Vindi M. Jayasinghe-Arachchige, Pratibha Kumari, G. Andrés Cisneros, Jin Liu

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Theoretical and Computational Chemistry

Integrative Generalized Master Equation: A Theory to Study Long-timescale Biomolecular Dynamics via the Integrals of Memory Kernels

Siqin Cao, Yunrui Qiu, Michael Kalin, Xuhui Huang

156

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Biological and Medicinal Chemistry

Flavin-conjugated Pt(IV) anticancer agents

Juan Sánchez-Camacho, Sonia Tadeo-Infante, Ana C. Carrasco, Stefano Scoditti, Álvaro Martínez, Fabienne Barroso-Bujans, Emilia Sicilia, Ana M. Pizarro, Luca Salassa

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Biological and Medicinal Chemistry

A Computational Physics-based Approach to Predict Unbound Brain-to-Plasma Partition Coefficient, Kp,uu

Morgan Lawrenz, Mats Svensson, Mitsunori Kato, Karen Dingley, Jackson Chief Elk, Zhe Nie, Yefen Zou, Zachary Kaplan, H. Rachel Lagiakos, Hideyuki Igawa, Eric Therrien

153

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Catalysis

Unraveling the reaction mechanisms for furfural electroreduction on copper

Sihang Liu, Zamaan Mukadam, Soren Scott, Saurav Sarma, Maria-Magdalena Titirici, Karen Chan, Nitish Govindarajan, Ifan Stephens, Georg Kastlunger

164

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Organic Chemistry

68 million natural product-like compound database generated via molecular language processing

Dillon Tay Wei Peng, Naythan Yeo Zhen Xi, Krishnan Adaikkappan, Yee Hwee Lim, Shi Jun Ang

293

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Theoretical and Computational Chemistry

Holistic Prediction of Nucleophilicity and Electrophilicity Based on a Machine Learning Approach

Yidi Liu, Qi Yang, Junjie Cheng, Long Zhang, Sanzhong Luo, Jin-Pei Cheng

199

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Catalysis

The Decarboxylation and Protonation Enigma in the H85Q Mutant of Cytochrome P450OleT

Shalini Yadav, Sason Shaik, Kshatresh Dubey

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Theoretical and Computational Chemistry

Modeling molecular ensembles with gradient-domain machine learning force fields

Alex M. Maldonado, Igor Poltavsky, Valentin Vassilev-Galindo, Alexandre Tkatchenko, John A. Keith

291

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Theoretical and Computational Chemistry

Prediction of strong solvatochromism in a molecular photocatalyst

Miftahussurur Hamidi Putra, Benedikt Bagemihl, Sven Rau, Axel Gross

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Theoretical and Computational Chemistry

How the pH controls photoprotection in the light-harvesting complex of mosses

Laura Pedraza-González, Edoardo Cignoni, Jacopo D’Ascenzi, Lorenzo Cupellini, Benedetta Mennucci

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Theoretical and Computational Chemistry

Artificial Neural Network Encoding of Molecular Wavefunction for Quantum Computing

Masaya Hagai, Mahito Sugiyama, Koji Tsuda, Takeshi Yanai

458

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Theoretical and Computational Chemistry

Epik: pKa and Protonation State Prediction through Machine Learning

Ryne C. Johnston, Kun Yao, Zachary Kaplan, Monica Chelliah, Karl Leswing, Sean Seekins, Shawn Watts, David Calkins, Jackson Chief Elk, Steven V. Jerome, Matthew P. Repasky, John C. Shelley

325

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Physical Chemistry

FEFOS: A method to derive oxide formation energies from oxidation states

Michael Craig, Felix Kleuker, Michal Bajdich, Max Garcia-Melchor

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Materials Science

Two-dimensional Antimonene as a promising candidate for Dioxin capture

Kamal Soliman, Moyassar Meshhal, Saadullah Aziz, Oliver Kühn, Mohamed Shibl

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Theoretical and Computational Chemistry

Open data and algorithms for open science in AI-driven molecular informatics

Henning Otto Brinkhaus, Kohulan Rajan, Jonas Schaub, Achim Zielesny, Christoph Steinbeck

498

Downloads

Theoretical and Computational Chemistry

Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach

Takafumi Shiraogawa, Jun-ya Hasegawa

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Theoretical and Computational Chemistry

Quantum phase diagram of water

Sigbjørn L. Bore, Francesco Paesani

289

Downloads

Theoretical and Computational Chemistry

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

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

814

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Materials Chemistry

Performance of common density functionals for excited states of tetraphenyldibenzoperiflanthene

Tim Schrader, Eva Perlt, Torsten Fritz, Marek Sierka

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Theoretical and Computational Chemistry

Large Scale Docking in the Cloud

John Irwin, Benjamin Tingle

191

Downloads

Theoretical and Computational Chemistry

Investigating Molecular Exciton-Polaritons using Many-body Electronic Structure Theory with Cavity Quantum Electrodynamics

Braden Weight, Todd Krauss, Pengfei Huo

182

Downloads

Theoretical and Computational Chemistry

DFT studies on electronic and structure properties of PbSe1-xSx alloys using VCA and EBS

Sergio Montiel-Perales, Cesia Guarneros-Aguilar, Mourad Boujnah, Felipe Caballero-Briones

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Materials Science

Visualizing And Comparing Quantum Interference In The π-system And σ-system Of Organic Molecules

Ning Cao, William Bro-Jørgensen, Xiaohong Zheng, Gemma Solomon

158

Downloads

Theoretical and Computational Chemistry

Evaluating scalable supervised learning for synthesize-on-demand chemical libraries

Moayad Alnammi, Shengchao Liu, Spencer S Ericksen, Gene E Ananiev, Andrew F Voter, Song Guo, James L Keck, F Michael Hoffmann, Scott A Wildman, Anthony Gitter

407

Downloads

Theoretical and Computational Chemistry

Last Month expand_less Last Month

Metal clusters supported on transition metal carbides for efficient CH4 and CO2 conversion

Errors in characterization and modeling undermine the report of the synthesis of γ-graphyne via alkyne metathesis

Hydrogen adsorption on magnesium-decorated (3, 3) and (5, 0) boron nitride nanotubes

Engineering Host-Guest Interactions in Organic Framework Materials for Drug Delivery

In search of Covalent Organic Framework photocatalysts: A DFT-based screening approach

Two modes of fusogenic action for influenza virus fusion peptide

A Computational and Experimental Examination of the CID of Phosphorylated Serine

Construction of a Polarizable Force Field for Molecular Dynamics Simulation of a NaOTF Water-In-Salt Electrolyte

Soft Matter under Pressure: Pushing Particle-Field Molecular Dynamics to the Isobaric Ensemble

The chemical library space and its application to DNA-Encoded Libraries

Fractional Charge Density Functional Theory and Its Application to the Electro-Inductive Effect

Inept N2 Activation of Tri-Nuclear Nickel Complex with Labile Sulfur Ligands Facilitates Selective N2H4 Formation in Electrocatalytic Conversion of N2

∆-Machine Learning for Quantum Chemistry Prediction of Solution-phase Molecular Properties at the Ground and Excited States

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

Virtual Screening and binding mode analysis of selected FDA approved drugs against PLpro target: An effort to identify therapeutics to combat COVID-19

Molecular Descriptor and Criterion for Efficient N-Doping of Organic Semiconductors

Altering the Spectroscopy, Electronic Structure, and Bonding of Organometallic Curium(III) Upon Coordination of 4,4-bipyridine

Deconstructing Allostery: Computational Assessment of the Binding Determinants of Allosteric PTP1B Modulators

HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

A Simple Topology-based Model for Predicting Activation Barriers of Chemical Reactions at 0 K

Gargoyles: An Open Source Graph-based molecular optimization method based on Deep Reinforcement Learning

Triplet Phenylarsinidene and Its Oxidation to Dioxophenylarsine

Language models can identify enzymatic active sites in protein sequences

Synergizing ontologies and graph databases for highly flexible materials-to-device workflow representations

Prediction of enzyme catalysis by computing reaction energy barriers via steered QM/MM Molecular Dynamics Simulations and Machine Learning

An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces

Latent Spaces for Antimicrobial Peptide Design

NMRlipids Databank makes data-driven analysis of biomembrane properties accessible for all

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

Rapid mapping of alloy surface phase diagrams via Bayesian evolutionary multitasking

AI4Green: An Open-Source ELN for Green and Sustainable Chemistry

First transition row metalloporphenes: metallic conductors or not?

DFT Studies of Pt8V4Fe14 Nanoparticles and the O2 Adsorption

Feed Forward Neural Network for Predicting Enantioselectivity of the Asymmetric Negishi Reaction

ChatGPT in Drug Discovery

Complete active space methods for NISQ devices: The importance of canonical orbital optimization for accuracy and noise resilience

Excited-state energy component analysis for molecules - Why the lowest excited state is not always the HOMO-LUMO transition

Direct time-frequency response of electronic coherences in assemblies of colloidal CdSe quantum dot dimers probed at room temperature by 2-dimensional electronic spectroscopy

Nanosecond dynamics of solitons in confined Bose-Einstein condensates

Memory unlocks the future of biomolecular dynamics: Transformative tools to uncover physical insights accurately and efficiently

Molecular Dynamics Investigation of Nanoscale Hydrophobicity of Polymer Surfaces: What Makes Water Wet?

Degenerate and Non-Degenerate Two-Photon Absorption of Coumarin Dyes

Basis for accurate protein pKa prediction with machine learning

Isomerization of phenanthrene dication studied by tagging photodissociation ion spectroscopy and DFT calculations

Solvent induced 1H NMR chemical shifts of annulenes

Chemically Inspired Convolutional Neural Network using Electronic Structure Representation

How do Cyclopropane Fatty Acids Protect the Cell Membrane of Escherichia coli in Cold Shock?

Reply to “On the existence of collective interactions”

Large-scale modelling of sparse kinase activity data

Implicating the Role of Au-H Bonds in Photochemical N2 Fixation by Ruthenium Doped Gold Clusters

Cyclopropylcarbinyl-to-homoallyl carbocation equilibria influence the stereospecificity in the nucleophilic substitution of cyclopropylcarbinols

Inducing Exraordinarily Piezoelectric Response via Homogeneous and Heterogeneous Functionalization of a Sc2C Nanosheet, A Quantum Chemical Investigation

Toward routine Kohn-Sham inversion using the "Lieb-response" approach

On the energy-specific photodissociation pathways of 14N2 and 14N15N isotopomers to N atoms of different reactivity: a quantum dynamical perspective

A mechanistic model explaining ligand affinity for, and partial agonism of, cannabinoid receptor 1

Definition and benchmarking of ab initio fragment methods for accurate excimer potential energy surfaces

Molecular insights into the Stereospecificity of Arginine in RNA tetraloop folding

Deconstructing the potency and cell-line selectivity of membranolytic anticancer peptides

Exploring activity landscapes with extended similarity: is Tanimoto enough?

Direct π-Activation vs. O-Activation in Halogen Bonding Catalysis

Assessment of Adsorbate π-backbonding in Copper(I) Metal-Organic Frameworks via Multinuclear NMR Spectroscopy and Density Functional Theory Calculations

Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals

Explaining compound activity predictions with a substructure-aware loss for graph neural networks

GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

Open Macromolecular Genome: Generative Design of Synthetically Accessible Polymers

An alternating quark ball-and-stick model of nuclear structure

Understanding correlation between structure and entangled photon pair properties with metal-organic frameworks

Magnetic “Coulomb” Barrier

Quantum molecular dynamics simulations of the effect of secondary modes on the photoisomerization of a retinal chromophore model

Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals

A Quantum Chemical Study on the Anti-SARS-CoV-2 Activity of TMPRSS2 Inhibitors

Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations

Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application

On the role of charge transfer in many-body non-covalent interactions

On the molecular dynamic of quercetin and chitosan behavior in water and 1-octhanol at different temperatures

Anti-ohmic Nanoconductors: Myth, Reality and Promise

QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets

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