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Physical Chemistry

Working Paper

Computational Study of the C-H∙∙∙H-C Contacts in Valine-Methane Complexes.

Neetha Mohan, Adrián Varela-Álvarez, Chintalapalle V. Ramana, suman sirimulla

Version 1 posted 15 April 2021

310

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Theoretical and Computational Chemistry

Working Paper

A linear-scaling method for non-covalent interactions

Robert Shaw, Grant Hill

Version 1 posted 22 May 2019

596

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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

1,378

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Theoretical and Computational Chemistry

Working Paper

Themis: A Software to Assess Association Free Energies via Direct Estimative of Partition Functions

Felippe Colombari, Asdrubal Lozada-Blanco, Kalil Bernardino, Weverson Gomes, André Farias de Moura

Version 2 posted 29 September 2020

616

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1

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Materials Chemistry

Working Paper

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Diego Cortés-Arriagada

Version 1 posted 01 September 2021

259

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Physical Chemistry

Working Paper

Effect of the QM Size, Basis Set and Polarisation on QM/MM Energy Decomposition Analysis

Marcos Mandado, Juan J. Nogueira, Gustavo Cardenas, Álvaro Pérez-Barcia

Version 1 posted 21 September 2022

221

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Theoretical and Computational Chemistry

Working Paper

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

Montgomery Gray, John Herbert

Version 3 posted 08 July 2024

432

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Theoretical and Computational Chemistry

Working Paper

Origins of Offset-Stacking in Porous Frameworks

Montgomery Gray, John Herbert

Version 1 posted 01 December 2022

299

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Biological and Medicinal Chemistry

Working Paper

Quick-and-Easy Validation of Protein–Ligand Binding Models Using Fragment-Based Semi-Empirical Quantum Chemistry

Paige Bowling, Dustin Broderick, John Herbert

Version 1 posted 29 October 2024

156

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Theoretical and Computational Chemistry

Working Paper

Delocalization error poisons the density-functional many-body expansion

Dustin Broderick, John Herbert

Version 2 posted 09 October 2024

324

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20 results in intermolecular interactions in Keywords: intermolecular interactions

Computational Study of the C-H∙∙∙H-C Contacts in Valine-Methane Complexes.

A linear-scaling method for non-covalent interactions

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

Themis: A Software to Assess Association Free Energies via Direct Estimative of Partition Functions

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Effect of the QM Size, Basis Set and Polarisation on QM/MM Energy Decomposition Analysis

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

Origins of Offset-Stacking in Porous Frameworks

Quick-and-Easy Validation of Protein–Ligand Binding Models Using Fragment-Based Semi-Empirical Quantum Chemistry

Delocalization error poisons the density-functional many-body expansion

20 results in Keywords: intermolecular interactions