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Journal Article

Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections

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

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Imoto,  Sho
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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acs.jctc.9b00253.pdf
(Publisher version), 963KB

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Citation

Dodia, M., Ohto, T., Imoto, S., & Nagata, Y. (2019). Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections. Journal of Chemical Theory and Computation, 15(6), 3836-3843. doi:10.1021/acs.jctc.9b00253.


Cite as: https://hdl.handle.net/21.11116/0000-0003-D7D7-8
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