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Vibrational mode frequency correction of liquid water in density functional theory molecular dynamics simulations with van der Waals correction

MPS-Authors
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Zhong,  Kai
Dept. Bonn: Molecular Spectroscopy, MPI for Polymer Research, Max Planck Society;
Hefei National Laboratory for Physical Sciences at the Microscale, Collaborative Innovation Center of Chemistry for Energy Materials, CAS Center for Excellence in Nanoscience, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, Anhui, P. R. China;

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Yu,  Chun-Chieh
Dept. Bonn: Molecular Spectroscopy, MPI for Polymer Research, Max Planck Society;

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Dodia,  Mayank
Dept. Bonn: Molecular Spectroscopy, MPI for Polymer Research, Max Planck Society;

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Bonn,  Mischa
Dept. Bonn: Molecular Spectroscopy, MPI for Polymer Research, Max Planck Society;

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Nagata,  Yuki
Dept. Bonn: Molecular Spectroscopy, MPI for Polymer Research, Max Planck Society;

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Fulltext (public)

c9cp06335h.pdf
(Publisher version), 3MB

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Citation

Zhong, K., Yu, C.-C., Dodia, M., Bonn, M., Nagata, Y., & Ohto, T. (2020). Vibrational mode frequency correction of liquid water in density functional theory molecular dynamics simulations with van der Waals correction. Physical Chemistry Chemical Physics, 22(22), 12785-12793. doi:10.1039/c9cp06335h.


Cite as: http://hdl.handle.net/21.11116/0000-0006-93ED-9
Abstract
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