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Theoretical and Computational Chemistry

Working Paper

van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

Tian Lu, Qinxue Chen

Version 2 posted 13 May 2020

1,475

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Energy

Working Paper

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

Minho Kim, won june kim, Tim Gould, Eok Kyun Lee, Sébastien Lebègue, Hyungjun Kim

Version 2 posted 11 September 2019

1,118

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Theoretical and Computational Chemistry

Working Paper

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

Version 1 posted 11 September 2017

2,423

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Materials Science

Working Paper

Van Der Waals Epitaxy of Soft Twisted Bilayers: Lattice Relaxation and Static Distortion Waves

Cong Jin, Brian Olsen, Erik Luber, Jillian Buriak

Version 1 posted 28 May 2020

572

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Theoretical and Computational Chemistry

Working Paper

Data-driven analysis of the number of Lennard-Jones types needed in a force field

Michael Schauperl, Sophie Kantonen, Lee-Ping Wang, Michael Gilson

Version 1 posted 22 May 2020

595

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Theoretical and Computational Chemistry

Working Paper

Computational Study of the Ro-Vibrational Spectrum of CO-CO2

Eduardo Castro-Juárez,, Xiaogang Wang, Tucker Carrington, Ernesto Quintas Sanchez, Dawes, Richard

Version 1 posted 15 July 2019

678

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Nanoscience

Working Paper

A Neural Network Potential with Rigorous Treatment of Long-Range Dispersion

Tu Nguyen Thien Phuc, Nazanin Rezajooei, Erin Johnson, Christopher Rowley

Version 2 posted 29 December 2022

804

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Theoretical and Computational Chemistry

Working Paper

Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model

Evan T. Walters, Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

Version 2 posted 06 June 2018

1,131

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

Julien Claudot, Won June Kim, Anant Dixit, Hyungjun Kim, Tim Gould, Dario Rocca, Sébastien Lebègue

Version 1 posted 01 February 2018

983

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Organic Chemistry

Working Paper

Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches

carmelo Naim, Frédéric Castet, Eduard Matito

Version 1 posted 07 June 2021

273

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27 results in van der waals in Keywords: van der waals

van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Van Der Waals Epitaxy of Soft Twisted Bilayers: Lattice Relaxation and Static Distortion Waves

Data-driven analysis of the number of Lennard-Jones types needed in a force field

Computational Study of the Ro-Vibrational Spectrum of CO-CO2

A Neural Network Potential with Rigorous Treatment of Long-Range Dispersion

Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model

Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches

27 results in Keywords: van der waals