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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

265

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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

637

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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

1,187

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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

479

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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

338

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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

1,038

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Theoretical and Computational Chemistry

Working Paper

Independent gradient model based on Hirshfeld partition (IGMH): A new method for visual study of interactions in chemical systems

Tian Lu, Qinxue Chen

Version 2 posted 06 December 2021

3,145

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1

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Organic Chemistry

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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

493

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2

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Theoretical and Computational Chemistry

Working Paper

A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules

José Romero, Paulo Limão-Vieira, Kersti Hermansson, Michael Probst

Version 3 posted 03 October 2023

312

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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

688

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Refine Search

15 results in Electron Density in Keywords: Electron Density

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

Localizing Electron Density Errors in Density Functional Theory

A Transferable Machine-Learning Model of the Electron Density

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

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

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

Independent gradient model based on Hirshfeld partition (IGMH): A new method for visual study of interactions in chemical systems

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

A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules

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

15 results in Keywords: Electron Density