Isobaric-Isothermal Molecular Dynamics Simulations Utilizing Density Functional 
Theory: An Assessment of the Structure and Density of Water at Near-Ambient 
Conditions

Schmidt, J.; VandeVondele, J.; Kuo, I. F. W.; Sebastiani, Daniel; Siepmann, J. I.; Hutter, J.; Mundy, C. J.

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Isobaric-Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

Schmidt, J., VandeVondele, J., Kuo, I. F. W., Sebastiani, D., Siepmann, J. I., Hutter, J., et al. (2009). Isobaric-Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions. Journal of Physical Chemistry B, 113(35), 11959-11964.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-000F-7704-1 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-000F-7705-0

Genre: Journal Article

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Creators:
Schmidt, J.¹, Author
VandeVondele, J., Author
Kuo, I. F. W., Author
Sebastiani, Daniel¹, Author
Siepmann, J. I., Author
Hutter, J., Author
Mundy, C. J., Author

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1MPI for Polymer Research, Max Planck Society, ou_1309545

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Language(s): eng - English

Dates: Date issued: 2009

Publication Status: Issued

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Identifiers: eDoc: 435872
Other: P-09-326

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Title: Journal of Physical Chemistry B

Alternative Title : J. Phys. Chem. B

Source Genre: Journal

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Pages: - Volume / Issue: 113 (35) Sequence Number: - Start / End Page: 11959 - 11964 Identifier: -