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Atomistic simulations of a solid/liquid interface: a combined force field and first principles approach to the structure and dynamics of acetonitrile near an anatase surface

Schiffmann, Florian ORCID: 0000-0002-1355-8084, Hutter, J and VandeVondele, J (2008) Atomistic simulations of a solid/liquid interface: a combined force field and first principles approach to the structure and dynamics of acetonitrile near an anatase surface. Journal of Physics: Condensed Matter, 20 (6). ISSN 0953-8984

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Item Type: Article
Uncontrolled Keywords: oxide; polar aprotic liquid; solar cells; molecular dynamics; force field; solvation
Subjects: FOR Classification > 0204 Condensed Matter Physics
FOR Classification > 0306 Physical Chemistry (incl. Structural)
Faculty/School/Research Centre/Department > Centre of Policy Studies (CoPS)
Depositing User: Symplectic Elements
Date Deposited: 15 Mar 2017 01:18
Last Modified: 15 Mar 2017 01:18
URI: http://vuir.vu.edu.au/id/eprint/32753
DOI: https://doi.org/10.1088/0953-8984/20/6/064206
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Citations in Scopus: 39 - View on Scopus

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