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Physical Chemistry

Working Paper

Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning

Clemens Isert, Kenneth Atz, Sereina Riniker, Gisbert Schneider

Version 1 posted 03 July 2023

1,503

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2

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Chemical Education

Working Paper

Do we Know the Chemical Bond?

Sebastian Kozuch

Version 1 posted 03 July 2024

501

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Theoretical and Computational Chemistry

Working Paper

Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See

Almaz Khabibrakhmanov, Matteo Gori, Carolin Müller, Alexandre Tkatchenko

Version 1 posted 21 October 2024

431

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Theoretical and Computational Chemistry

Working Paper

A Transferable Machine-Learning Model of the Electron Density

Clemence Corminboeuf, Michele Ceriotti, Benjamin Meyer, Alberto Fabrizio, Andrea Grisafi, David M. Wilkins

Version 1 posted 18 September 2018

1,179

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Theoretical and Computational Chemistry

Working Paper

Modeling Molecules Under Pressure with Gaussian Potentials

Maximilian Scheurer, Andreas Dreuw, Evgeny Epifanovsky, Martin Head-Gordon, Tim Stauch

Version 1 posted 23 November 2020

611

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Theoretical and Computational Chemistry

Working Paper

Localizing Electron Density Errors in Density Functional Theory

Rubén Laplaza, Victor Polo, Julia Contreras-García

Version 1 posted 07 May 2019

630

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Theoretical and Computational Chemistry

Working Paper

Broad and Comprehensive Approach to Evaluate Infrared Intensities at Atomic Level: The AC/DC Analysis

Wagner Richter, Leonardo Duarte, Luciano N. Vidal, Roy E. Bruns

Version 1 posted 03 September 2020

258

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Theoretical and Computational Chemistry

Working Paper

Rotatory Response of Molecular Electron Momentum Densities in Linear, Homogeneous Weak Electric Fields : A Topographical Analysis

Mishu Paul, Rajeev Pathak, Balanarayan Pananghat

Version 1 posted 20 November 2019

332

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Organic Chemistry

Working Paper

Hydrogen properties in an organic molecule revealed by XFEL and electron crystallography

Kiyofumi Takaba, Saori Maki-Yonekura, Ichiro Inoue, Kensuke Tono, Tasuku Hamaguchi, Keisuke Kawakami, Hisahi Naitow, Tetsuya Ishikawa, Makina Yabashi, Koji Yonekura

Version 1 posted 09 November 2021

482

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2

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Theoretical and Computational Chemistry

Working Paper

Insights into Non-Covalent Interactions with a Machine-Learned Electron Density

Alberto Fabrizio, Andrea Grisafi, Benjamin Meyer, Michele Ceriotti, Clemence Corminboeuf

Version 1 posted 04 June 2019

1,030

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Refine Search

15 results in Electron density in Keywords: Electron density

Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning

Do we Know the Chemical Bond?

Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See

A Transferable Machine-Learning Model of the Electron Density

Modeling Molecules Under Pressure with Gaussian Potentials

Localizing Electron Density Errors in Density Functional Theory

Broad and Comprehensive Approach to Evaluate Infrared Intensities at Atomic Level: The AC/DC Analysis

Rotatory Response of Molecular Electron Momentum Densities in Linear, Homogeneous Weak Electric Fields : A Topographical Analysis

Hydrogen properties in an organic molecule revealed by XFEL and electron crystallography

Insights into Non-Covalent Interactions with a Machine-Learned Electron Density

15 results in Keywords: Electron density