Quantum free energy profiles for molecular proton transfers
- Author
- Aran Lamaire (UGent) , Maarten Cools-Ceuppens (UGent) , Massimo Bocus (UGent) , Toon Verstraelen (UGent) and Veronique Van Speybroeck (UGent)
- Organization
- Project
-
- ARCLATH II - Moonshot: Artificial clathrates for safe storage, transport and delivery of hydrogen II
- HPC-UGent: the central High Performance Computing infrastructure of Ghent University
- Influence of nuclear quantum effects on the static and dynamic properties of protic molecules in nanoporous materials
- Interacting Particle Networks: a new deep learning approach to molecular simulation of condensed phases.
- Modeling long-range correlation energies in extended systems: Monopolar charge fluctuations
- Hydrated silicate ionic liquids for zeolite synthesis
- Towards molecular control of electrophilic aromatic substitution reactions in homogeneous and heterogeneous environments through a combined ab initio molecular dynamics and conceptual density functional theory approach.
- BOF-ZAP professorship in molecular modeling
- BOF-ZAP-professorship in molecular physics
- Bio based factory: Sustainable chemistry from wood
- 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
Downloads
-
acs.jctc.2c00874.pdf
- full text (Published version)
- |
- open access
- |
- |
- 2.86 MB
Citation
Please use this url to cite or link to this publication: http://hdl.handle.net/1854/LU-01GQEXNKC0JRGJX7ZBS5370VZM
- 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}},
}
- Altmetric
- View in Altmetric
- Web of Science
- Times cited: