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6 results in Keywords: van der Waals interactions

Theoretical and Computational Chemistry

Density functional theory for van der Waals complexes: Size matters

Montgomery Gray, John Herbert

Version 3 posted 07 February 2024

1,372

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Physical Chemistry

Introducing DDEC6 Atomic Population Analysis: Part 5. New Method to Compute Polarizabilities and Dispersion Coefficients

Thomas Manz, Taoyi Chen, Daniel J. Cole, Nidia Gabaldon Limas, Benjamin Fiszbein

Version 1 posted 15 October 2018

1,130

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2

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Physical Chemistry

A simple model for the Pauli Repulsion with possible utility in QM, MM and Chemical Education

JORDY PEETERS, Kenno Vanommeslaeghe

Version 1 posted 27 March 2024

165

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Theoretical and Computational Chemistry

Fast Treatment of Noncovalent Packing Using Dispersion-Corrected Harris Approximate Density Functional Theory

Andrey B. Sharapov, Geoffrey Hutchison

Version 1 posted 16 August 2017

580

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Organic Chemistry

Reinterpreting π-Stacking

Kevin Carter-Fenk, John Herbert

Version 1 posted 07 October 2020

2,529

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Theoretical and Computational Chemistry

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

520

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