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Volumn 129, Issue 5, 2008, Pages

Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory

(2) Sumner, Isaiah a Iyengar, Srinivasan S a

a INDIANA UNIVERSITY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BLENDING; CHEMICAL BONDS; CHLORINE COMPOUNDS; CORRELATION METHODS; ELECTRONIC STRUCTURE; HYDROGEN; MECHANICS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; NONMETALS; QUANTUM CHEMISTRY; QUANTUM ELECTRONICS; QUANTUM THEORY; SPEED; WAVE PACKETS;

AB INITIO MOLECULAR DYNAMICS; BORN-OPPENHEIMER DYNAMICS; COMPUTATIONAL GAINS; CORRELATION FUNCTION FORMALISM; DETERMINISTIC SAMPLING; HYDROGEN-BONDED CLUSTERS; LARGE SYSTEMS; NUCLEAR EFFECTS; NUCLEAR QUANTUM EFFECTS; POTENTIAL SURFACES; QUANTUM-DYNAMICS; TIME-DEPENDENT; TOEPLITZ; VALENCE BOND; VALENCE BOND THEORY; VIBRATIONAL PROPERTIES; WAVE-PACKET DYNAMICS;

DYNAMICS;

EID: 49349099091 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.2956496 Document Type: Article

Times cited : (27)

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