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5 results in Keywords: interaction energies

Organometallic Chemistry

Understanding How Pauli-repulsion is Decisive in the Aggregation of PNNP Copper Hydride Complexes

Roel L. M. Bienenmann, Chattawat Thangsrikeattigun, Alexandra J. Schanz, Martin Lutz, Mu-Hyun Baik, Daniel L. J. Broere

Version 1 posted 12 June 2025

159

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Inorganic Chemistry

Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis

Helena W. Qi, Heather Kulik

Version 1 posted 21 January 2019

727

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Theoretical and Computational Chemistry

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

Jeffrey Schriber, Austin Wallace, Daniel Cheney, C. David Sherrill

Version 2 posted 17 April 2025

1,215

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Physical Chemistry

A Polarizable Valence Electron Density Based Force Field for High-Energy Interactions between Atoms and Molecules

José Romero, Paulo Limão-Vieira, Thana Maihom, Kersti Hermansson, Michael Probst

Version 2 posted 27 March 2024

279

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Theoretical and Computational Chemistry

Multiwavelets Applied to Metal-Ligand Interactions: Energies Free from Basis Set Errors

Anders Brakestad, Peter Wind, Stig Rune Jensen, Luca Frediani, Kathrin Hopmann

Version 1 posted 02 February 2021

441

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