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Simulation of electronic excitation in the liquid state by quantum mechanical charge field molecular dynamics

✍ Scribed by Gabriel E. Bene; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode


Book ID
113555333
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
319 KB
Volume
521
Category
Article
ISSN
0009-2614

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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