Journal article
A. W. Sakti, Y. Nishimura, H. Nakai
WIREs Computational Molecular Science, 2019
WIREs Computational Molecular Science, 2019
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APA
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Sakti, A. W., Nishimura, Y., & Nakai, H. (2019). Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments. WIREs Computational Molecular Science.
Chicago/Turabian
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Sakti, A. W., Y. Nishimura, and H. Nakai. “Recent Advances in Quantum‐Mechanical Molecular Dynamics Simulations of Proton Transfer Mechanism in Various Water‐Based Environments.” WIREs Computational Molecular Science (2019).
MLA
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Sakti, A. W., et al. “Recent Advances in Quantum‐Mechanical Molecular Dynamics Simulations of Proton Transfer Mechanism in Various Water‐Based Environments.” WIREs Computational Molecular Science, 2019.
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@article{a2019a,
title = {Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments},
year = {2019},
journal = {WIREs Computational Molecular Science},
author = {Sakti, A. W. and Nishimura, Y. and Nakai, H.}
}
Abstract
Proton transfer in water‐based environments occurs because of hydrogen‐bond interaction. There are many interesting physicochemical phenomena in this field, causing fast structural diffusion of hydronium and hydroxide ions. During the last few decades, to support experimental observations and measurements, quantum‐mechanical molecular dynamics (QMMD) simulations with reasonable accuracy and efficiency have significantly unraveled structural, energetic, and dynamical properties of excess proton in aqueous environments. This review summarizes the state‐of‐the‐art QMMD studies of proton transfer processes in aqueous solutions and complex systems including bulk liquid water, ice phases, and confined water in nanochannel/nanoporous materials as well as reports on CO2 scrubbing by amine‐based chemical absorption.
