Derivation of Force Field Parameters for TiO2−H2O Systems from ab Initio Calculations
- 16 September 2003
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 107 (40) , 11072-11081
- https://doi.org/10.1021/jp034093t
Abstract
No abstract availableThis publication has 31 references indexed in Scilit:
- Atomistic modelling of gibbsite: surface structure and morphologyJournal of Crystal Growth, 2000
- Effect of Chemisorption and Physisorption of Water on the Surface Structure and Stability of alpha‐AluminaJournal of the American Ceramic Society, 1999
- Atomistic simulation of the surface structure of the TiO2 polymorphs rutileand anataseJournal of Materials Chemistry, 1997
- Structural Sensitivity in the Dissociation of Water on TiO2 Single-Crystal SurfacesLangmuir, 1996
- Electronic and geometrical structure of rutile surfacesPhysical Review B, 1994
- Energy conversion by photoelectrolysis of water: determination of efficiency by in situ photocalorimetryThe Journal of Physical Chemistry, 1992
- Molecular Dynamics Simulation of the Structural and Physical Properties of the Four Polymorphs of TiO2Molecular Simulation, 1991
- Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysisJournal of Computational Chemistry, 1990
- Special points for Brillouin-zone integrationsPhysical Review B, 1976
- Study of Reactor-Irradiated-Physical Review B, 1958