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Physical Chemistry

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nuclear quantum effect

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3 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

318

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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

216

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2

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Theoretical and Computational Chemistry

Accelerating Instanton Theory with the Line Integral Nudged Elastic Band Method and Gaussian Process Regression

Chenghao Zhang, Amke Nimmrich, Britta A. Johnson, Gregory K. Schenter, Munira Khalil, Niranjan Govind

Version 1 posted 15 April 2025

118

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