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Quantum free energy profiles for molecular proton transfers

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Abstract
Although many molecular dynamics simulations treat the atomic nuclei as classical particles, an adequate description of nuclear quantum effects (NQEs) is indispensable when studying proton transfer reactions. Herein, quantum free energy profiles are constructed for three typical proton transfers, which properly take NQEs into account using the path integral formalism. The computational cost of the simulations is kept tractable by deriving machine learning potentials. It is shown that the classical and quasi-classical centroid free energy profiles of the proton transfers deviate substantially from the exact quantum free energy profile.
Keywords
Physical and Theoretical Chemistry, Computer Science Applications

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MLA
Lamaire, Aran, et al. “Quantum Free Energy Profiles for Molecular Proton Transfers.” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 19, no. 1, 2023, pp. 18–24, doi:10.1021/acs.jctc.2c00874.
APA
Lamaire, A., Cools-Ceuppens, M., Bocus, M., Verstraelen, T., & Van Speybroeck, V. (2023). Quantum free energy profiles for molecular proton transfers. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19(1), 18–24. https://doi.org/10.1021/acs.jctc.2c00874
Chicago author-date
Lamaire, Aran, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, and Veronique Van Speybroeck. 2023. “Quantum Free Energy Profiles for Molecular Proton Transfers.” JOURNAL OF CHEMICAL THEORY AND COMPUTATION 19 (1): 18–24. https://doi.org/10.1021/acs.jctc.2c00874.
Chicago author-date (all authors)
Lamaire, Aran, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, and Veronique Van Speybroeck. 2023. “Quantum Free Energy Profiles for Molecular Proton Transfers.” JOURNAL OF CHEMICAL THEORY AND COMPUTATION 19 (1): 18–24. doi:10.1021/acs.jctc.2c00874.
Vancouver
1.
Lamaire A, Cools-Ceuppens M, Bocus M, Verstraelen T, Van Speybroeck V. Quantum free energy profiles for molecular proton transfers. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2023;19(1):18–24.
IEEE
[1]
A. Lamaire, M. Cools-Ceuppens, M. Bocus, T. Verstraelen, and V. Van Speybroeck, “Quantum free energy profiles for molecular proton transfers,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 19, no. 1, pp. 18–24, 2023.
@article{01GQEXNKC0JRGJX7ZBS5370VZM,
  abstract     = {{Although many molecular dynamics simulations treat the atomic nuclei as classical particles, an adequate description of nuclear quantum effects (NQEs) is indispensable when studying proton transfer reactions. Herein, quantum free energy profiles are constructed for three typical proton transfers, which properly take NQEs into account using the path integral formalism. The computational cost of the simulations is kept tractable by deriving machine learning potentials. It is shown that the classical and quasi-classical centroid free energy profiles of the proton transfers deviate substantially from the exact quantum free energy profile.}},
  author       = {{Lamaire, Aran and Cools-Ceuppens, Maarten and Bocus, Massimo and Verstraelen, Toon and Van Speybroeck, Veronique}},
  issn         = {{1549-9618}},
  journal      = {{JOURNAL OF CHEMICAL THEORY AND COMPUTATION}},
  keywords     = {{Physical and Theoretical Chemistry,Computer Science Applications}},
  language     = {{eng}},
  number       = {{1}},
  pages        = {{18--24}},
  title        = {{Quantum free energy profiles for molecular proton transfers}},
  url          = {{http://doi.org/10.1021/acs.jctc.2c00874}},
  volume       = {{19}},
  year         = {{2023}},
}

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