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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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DOI

10.1006/pest.1995.1032

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1432-2234

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Ab initio parametrized polarizable force field for

Authors: Wojciech Miiller Gordon J Kearley Chris D Ling
Publish Date: 2012/04/17
Volume: 131, Issue: 5, Pages: 1216-
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Abstract

We report a new polarizable classical force field for the rutiletype phase of SnO2 casserite This force field has been parametrized using results from ab initio density functional theory calculations as a basis for fitting The force field was found to provide structural dynamical and thermodynamic properties of tin oxide that compare well with both ab initio and experimental results at ambient and high pressures

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