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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

Machine Learning to Predict Diels-Alder Reaction Barriers from the Reactant State Electron Density

Santiago Vargas, Matthew Hennefarth, Zhihao Liu, Anastassia N. Alexandrova

Version 1 posted 03 June 2021

665

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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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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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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

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

Electron density and electrostatic potential-based characteristics of molecular plasmons in polyacenes

Mishu Paul, Balanarayan Pananghat

Version 1 posted 27 October 2017

475

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Refine Search

15 results in Electron Density in Keywords: Electron Density

A Transferable Machine-Learning Model of the Electron Density

Modeling Molecules Under Pressure with Gaussian Potentials

Localizing Electron Density Errors in Density Functional Theory

Machine Learning to Predict Diels-Alder Reaction Barriers from the Reactant State Electron Density

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

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

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

Do we Know the Chemical Bond?

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

Electron density and electrostatic potential-based characteristics of molecular plasmons in polyacenes

15 results in Keywords: Electron Density