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- W2967116626 endingPage "4973" @default.
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- W2967116626 abstract "The self-consistent charge density functional tight binding method was combined with the path-integral molecular dynamics method for the first time to evaluate the two-dimensional free-energy surface including nuclear quantum effects of a proton-transfer reaction in a 2,4-dichlorophenol–trimethylamine complex. A statistically converged two-dimensional quantum free-energy surface was evaluated by the multidimensional blue moon ensemble method. The accuracy was guaranteed by optimizing the repulsive potential between the sp3-hybridized nitrogen and hydrogen atoms in a SCC-DFTB3 parameter set for the system to reproduce high-level quantum chemical calculations. The present study illustrates the usefulness of this new approach to investigate nuclear quantum effects in various realistic proton-transfer reactions." @default.
- W2967116626 created "2019-08-22" @default.
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- W2967116626 date "2019-08-16" @default.
- W2967116626 modified "2023-10-17" @default.
- W2967116626 title "SCC-DFTB-PIMD Method To Evaluate a Multidimensional Quantum Free-Energy Surface for a Proton-Transfer Reaction" @default.
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- W2967116626 doi "https://doi.org/10.1021/acs.jctc.9b00355" @default.
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