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Variable-charge interatomic potentials for molecular-dynamics simulations of TiO[sub 2]

✍ Scribed by Ogata, Shuji; Iyetomi, Hiroshi; Tsuruta, Kenji; Shimojo, Fuyuki; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya


Book ID
120464802
Publisher
American Institute of Physics
Year
1999
Tongue
English
Weight
330 KB
Volume
86
Category
Article
ISSN
0021-8979

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Quantum mechanical charge field molecula
✍ M. Qaiser Fatmi; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 438 KB πŸ‘ 2 views

## Abstract Structural and dynamical properties of the TiO^2+^ ion in aqueous solution have been investigated by using the new ab initio quantum mechanical charge field (QMCF) molecular dynamics (MD) formalism, which does not require any other potential functions except those for solvent–solvent in