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

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.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0006-93ED-9 Version Permalink: http://hdl.handle.net/21.11116/0000-0006-93EE-8
Genre: Journal Article

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c9cp06335h.pdf (Publisher version), 3MB
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 Creators:
Zhong, Kai1, 2, Author              
Yu, Chun-Chieh1, Author              
Dodia, Mayank1, Author              
Bonn, Mischa1, Author              
Nagata, Yuki1, Author              
Ohto, Tatsuhiko3, Author
Affiliations:
1Dept. Bonn: Molecular Spectroscopy, MPI for Polymer Research, Max Planck Society, ou_1800285              
2Hefei 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, ou_persistent22              
3Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka, Japan, ou_persistent22              

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Language(s): eng - English
 Dates: 2020-06-102020
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1039/c9cp06335h
 Degree: -

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Project name : MaxWater
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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 22 (22) Sequence Number: - Start / End Page: 12785 - 12793 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1