Derivation of Force Field Parameters for TiO2−H2O Systems from ab Initio Calculations

By Andrei V. Bandura, James D. Kubicki. 2003

179 citations recorded by the source corpus.

Subfields: Catalysis, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/6c0a74c15b1a23ecb35dd2248f1d09d8854af4b1

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In Materials Chemistry

1. O. V. Lilienfeld
2. J. Lewis
3. Y. Chiang
4. Mehran Kardar
5. J. Wettlaufer
6. Sergei V. Kalinin
7. D. Wesolowski
8. A. Jagota

Citations in the corpus

• Long Range Interactions in Nanoscale Science. (2010, methodology): “Bandura and Kubicki 2003 used ab initio DFT to calculate the minimum energy configuration of the rutile 110 surface in contact with a significant number of water molecules.”