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Molecular vibrations

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3 results in Keywords: Molecular vibrations

Theoretical and Computational Chemistry

Describing nuclear quantum effects in vibrational properties using molecular dynamics with Wigner sampling

Denis Tikhonov, Yury Vishnevskiy

Version 2 posted 14 June 2023

519

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Theoretical and Computational Chemistry

Assessment of Electron-Proton Correlation Functionals for Vibrational Spectra of Shared-Proton Systems by Constrained Nuclear-Electronic Orbital Density Functional Theory

Yuzhuo Yang, Yuzhe Zhang, Yang Yang, Xi Xu

Version 1 posted 14 October 2024

46

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Physical Chemistry

Interpretation of Molecular Electron Transport in Ab Initio Many-Electron Framework Incorporating Zero-point Nuclear Motion Effects

Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay

Version 3 posted 26 December 2023

338

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