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Quantum molecular dynamics

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3 results in Keywords: Quantum molecular dynamics

Theoretical and Computational Chemistry

Quasi-direct quantum molecular dynamics: The time-dependent adaptive density-guided approach for potential energy surface construction

Nicolai Machholdt Høyer, Ove Christiansen

Version 1 posted 30 August 2023

192

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Theoretical and Computational Chemistry

Quantum Dynamical Averaging Over an Ensemble of Molecular Orientations by a Singular Value Decomposition of the Density Matrix

Manuel Cardosa-Gutierrez, Raphael D. Levine, Francoise Remacle

Version 1 posted 10 November 2023

166

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1

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Theoretical and Computational Chemistry

A Quantum-Based Approach to Predict Primary Radiation Damage in Polymeric Networks

Matthew Kroonblawd, Nir Goldman, Amitesh Maiti, James Lewicki

Version 1 posted 18 September 2020

615

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