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Theoretical and Computational Chemistry

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nuclear quantum effect

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2 results in Keywords: nuclear quantum effect

Theoretical and Computational Chemistry

Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects

Xi Xu, Zehua Chen, Yang Yang

Version 1 posted 06 December 2021

267

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Theoretical and Computational Chemistry

Smolyak scheme for solving Schrödinger equation: application to malonaldehyde in full dimensionality

David Lauvergnat, André Nauts

Version 1 posted 18 April 2023

179

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2

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