Derivation of force field parameters for TiO2-H2O systems from ab initio calculations

Journal of Physical Chemistry B

Volumn 107, Issue 40, 2003, Pages 11072-11081

  Bandura, A V ^a   Kubicki, J D ^b  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; CHEMICAL BONDS; MATHEMATICAL MODELS; NUMERICAL ANALYSIS; SURFACE STRUCTURE; TITANIUM DIOXIDE; WATER;

FORCE FIELD PARAMETERS; POLYMORPHS;

INTERFACES (MATERIALS);

EID: 0242323676     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp034093t     Document Type: Article

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