Search

7 results in Keywords: symmetry-adapted perturbation theory

Theoretical and Computational Chemistry

Working Paper

Symmetry-Adapted Perturbation Theory Decomposition of the Reaction Force: Insights into Substituent Effects Involved in Hemiacetal Formation Mechanisms

Wallace Derricotte

Version 1 posted 22 July 2019

545

Downloads

Materials Science

Working Paper

The Law of Attraction: Relating Computed Energetics of Physisorption with Performance of Graphene-Based Sensors for Nitroaromatic Contaminants

Anna Piras, Ganna Gryn'ova

Version 2 posted 19 April 2021

566

Downloads

Physical Chemistry

Working Paper

AMOEBA+ Classical Potential for Modeling Molecular Interactions

Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren

Version 3 posted 15 May 2019

1,619

Downloads

Organic Chemistry

Working Paper

Reinterpreting π-Stacking

Kevin Carter-Fenk, John Herbert

Version 1 posted 07 October 2020

2,494

Downloads

Theoretical and Computational Chemistry

Working Paper

Levels of symmetry adapted perturbation theory (SAPT). II. Convergence of interaction energy components

Jeffrey Schriber, Daniel Cheney, C. David Sherrill

Version 1 posted 27 April 2023

770

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Interaction Energy Analysis of Monovalent Inorganic Anions in Bulk Water Versus Air/Water Interface

John Herbert, Suranjan Paul

Version 2 posted 15 October 2021

290

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

A Physics-Aware Neural Network for Protein-Ligand Interactions with Quantum Chemical Accuracy

Zachary Glick, Derek Metcalf, Caroline Sargent, Steven Spronk, Alexios Koutsoukas, Daniel Cheney, C. David Sherrill

Version 1 posted 16 February 2024

922

Downloads

Citations

Search

Refine Search

7 results in symmetry-adapted perturbation theory in Keywords: symmetry-adapted perturbation theory

Symmetry-Adapted Perturbation Theory Decomposition of the Reaction Force: Insights into Substituent Effects Involved in Hemiacetal Formation Mechanisms

The Law of Attraction: Relating Computed Energetics of Physisorption with Performance of Graphene-Based Sensors for Nitroaromatic Contaminants

AMOEBA+ Classical Potential for Modeling Molecular Interactions

Reinterpreting π-Stacking

Levels of symmetry adapted perturbation theory (SAPT). II. Convergence of interaction energy components

Interaction Energy Analysis of Monovalent Inorganic Anions in Bulk Water Versus Air/Water Interface

A Physics-Aware Neural Network for Protein-Ligand Interactions with Quantum Chemical Accuracy

7 results in Keywords: symmetry-adapted perturbation theory