Structure and Dynamics of Water at the Water-Air Interface Using 
First-Principles Molecular Dynamics Simulations within Generalized Gradient 
Approximation

Ohto, Tatsuhiko; Dodia, Mayank; Imoto, Sho; Nagata, Yuki

doi:10.1021/acs.jctc.8b00567

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Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations within Generalized Gradient Approximation

Ohto, T., Dodia, M., Imoto, S., & Nagata, Y. (2019). Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations within Generalized Gradient Approximation. Journal of Chemical Theory and Computation, 15(1), 595-602. doi:10.1021/acs.jctc.8b00567.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0002-DF64-3 Version Permalink: https://hdl.handle.net/21.11116/0000-0002-DF65-2

Genre: Journal Article

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Creators:
Ohto, Tatsuhiko¹, Author
Dodia, Mayank², Author
Imoto, Sho², Author
Nagata, Yuki², Author

Affiliations:
1Osaka Univ, Grad Sch Engn Sci, Toyonaka, Osaka 5608531, Japan, ou_persistent22
2Dept. Bonn: Molecular Spectroscopy, MPI for Polymer Research, Max Planck Society, ou_1800285

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Language(s): eng - English

Dates: Published Online: 2018Date issued: 2019

Publication Status: Issued

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Identifiers: DOI: 10.1021/acs.jctc.8b00567

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Title: Journal of Chemical Theory and Computation

Other : J. Chem. Theory Comput.

Source Genre: Journal

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Publ. Info: Washington, D.C. : American Chemical Society

Pages: - Volume / Issue: 15 (1) Sequence Number: - Start / End Page: 595 - 602 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832