Theoretical and Computational Chemistry

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Uni-Mol: A Universal 3D Molecular Representation Learning Framework

Gengmo Zhou, Zhifeng Gao, Qiankun Ding, Hang Zheng, Hongteng Xu, Zhewei Wei, Linfeng Zhang, Guolin Ke

22,256

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Theoretical and Computational Chemistry

Electronic Structure of Palladium Oxide Calculated Using the DFT+U + V Method

Akihisa Ishikawa, Wataru Ota, Tohru Sato

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Physical Chemistry

Understanding the Mechanism of CO2 to CH4 Conversion and Hydrogen Evolution Reaction on Mg Nanoparticles in Water under ambient conditions: A DFT Perspective

Amit Mondal, Munia Sultana, Ankan Paul

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Theoretical and Computational Chemistry

Electronic excitation transfer dynamics in a 3-site system using an incoherent Born-Markov rate model

Amit Kumar Upadhyay, Karthik Sasihithlu

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Theoretical and Computational Chemistry

Molecular Insights into the Influence of Ions on Water Structure. II. Halide Ions in Solution

Henry Agnew, Roya Savoj, Richa Rashmi, Benjamin Savala, Francesco Paesani

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Theoretical and Computational Chemistry

A Generalized Framework for Developing Dihedral Torsion Energy Terms in Nucleic Acids Force Fields

Chung Wen Liang, David Pekker, Alessio Valentini, Swagatam Mukhopadhyay

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Biological and Medicinal Chemistry

WatCon: A Python Tool for Analysis of Conserved Water Networks Across Protein Families

Travis Harrison-Rawn, Alfie-Louise R. Brownless, Shina Caroline Lynn Kamerlin

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Materials Chemistry

Ice-binding of cellulose from first-principles

Aakash Kumar, Dilip Gersappe

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Theoretical and Computational Chemistry

Levels of symmetry adapted perturbation theory (SAPT). II. Convergence of interaction energy components

Jeffrey Schriber, Austin Wallace, Daniel Cheney, C. David Sherrill

1,030

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Biological and Medicinal Chemistry

Discovery of YTHDF2 ligands by fragment-based design

Annalisa Invernizzi, Francesco Nai, Rajiv Kumar Bedi, Pablo Andrés Vargas-Rosales, Yaozong Li, Elena Bochenkova, Marcin Herok, František Zálešák, Amedeo Caflisch

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Catalysis

Simple Heuristics for Advanced Sampling of Reactive Species on Surfaces

Edvin Fako, Sandip De

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Theoretical and Computational Chemistry

Hyper-Raman Spectra in Solution based on the Reference Interaction Site Model Self-Consistent Field Method Coupled with Constrained Spatial Electron Density Distribution and Vibrational Quasi-Degenerate Perturbation Theory

Kayo Suda, Kiyoshi Yagi, Daisuke Yokogawa

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Polymer Science

Introducing PolySea: An LLM-Based Polymer Smart Evolution Agent

Haoke Qiu, Jichun Zhao, Enzhe Jing, Weilong Hu, Yurun Lv, Xuefeng Li, Zhao-Yan Sun

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Theoretical and Computational Chemistry

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Molecular Sonification for Molecule to Music Information Transfer

Most Cited

Uni-Mol: A Universal 3D Molecular Representation Learning Framework

Latest Content Latest Content

Electronic Structure of Palladium Oxide Calculated Using the DFT+U + V Method

Understanding the Mechanism of CO2 to CH4 Conversion and Hydrogen Evolution Reaction on Mg Nanoparticles in Water under ambient conditions: A DFT Perspective

Electronic excitation transfer dynamics in a 3-site system using an incoherent Born-Markov rate model

Molecular Insights into the Influence of Ions on Water Structure. II. Halide Ions in Solution

A Generalized Framework for Developing Dihedral Torsion Energy Terms in Nucleic Acids Force Fields

WatCon: A Python Tool for Analysis of Conserved Water Networks Across Protein Families

Ice-binding of cellulose from first-principles

Levels of symmetry adapted perturbation theory (SAPT). II. Convergence of interaction energy components

Discovery of YTHDF2 ligands by fragment-based design

Simple Heuristics for Advanced Sampling of Reactive Species on Surfaces

Hyper-Raman Spectra in Solution based on the Reference Interaction Site Model Self-Consistent Field Method Coupled with Constrained Spatial Electron Density Distribution and Vibrational Quasi-Degenerate Perturbation Theory

Introducing PolySea: An LLM-Based Polymer Smart Evolution Agent

Latest Content