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

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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
URI https://vuir.vu.edu.au/id/eprint/32753
DOI https://doi.org/10.1088/0953-8984/20/6/064206
Official URL http://iopscience.iop.org/article/10.1088/0953-898...
Subjects Historical > FOR Classification > 0204 Condensed Matter Physics
Historical > FOR Classification > 0306 Physical Chemistry (incl. Structural)
Current > Division/Research > Centre of Policy Studies (CoPS)
Keywords oxide; polar aprotic liquid; solar cells; molecular dynamics; force field; solvation
Citations in Scopus 41 - View on Scopus
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