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7 results in Keywords: symmetry-adapted perturbation theory

Theoretical and Computational Chemistry

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

519

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Theoretical and Computational Chemistry

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

John Herbert, Suranjan Paul

Version 2 posted 15 October 2021

234

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1

Citations

Physical Chemistry

AMOEBA+ Classical Potential for Modeling Molecular Interactions

Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren

Version 3 posted 15 May 2019

1,580

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Theoretical and Computational Chemistry

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

530

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1

Citations

Theoretical and Computational Chemistry

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

497

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1

Citations

Organic Chemistry

Reinterpreting π-Stacking

Kevin Carter-Fenk, John Herbert

Version 1 posted 07 October 2020

2,319

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Materials Science

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

535

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