Quantum mechanical charge field molecula
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M. Qaiser Fatmi; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode
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Article
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2007
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John Wiley and Sons
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English
β 438 KB
π 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 solventβsolvent in