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Volumn 115, Issue 23, 2001, Pages 10808-10813

Molecular dynamics simulations of Ca2+ in water: Comparison of a classical simulation including three-body corrections and Born-Oppenheimer ab initio and density functional theory quantum mechanical/molecular mechanics simulations

(3) Schwenk, Christian F a Loeffler, Hannes H a Rode, Bernd M a

a UNIVERSITY OF INNSBRUCK (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CALCIUM; COMPUTER SIMULATION; INTEGRATION; PROBABILITY DENSITY FUNCTION; PROBABILITY DISTRIBUTIONS; QUANTUM THEORY; WATER;

BORN-OPPENHEIMER QUANTUM MECHANICS; CLASSICAL PAIR POTENTIAL; HARTREE-FOCK METHODS; LEVENBERG-MARQUART ALGORITHM;

MOLECULAR DYNAMICS;

EID: 0035894454 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1419057 Document Type: Article

Times cited : (139)

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