Ab initio quantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation theory

Molecular Simulation

Volumn 33, Issue 1-2, 2007, Pages 171-184

  Shiga, Motoyuki ^a   Tachikawa, Masanori ^b,c  

^a JAPAN ATOMIC ENERGY AGENCY   (Japan)

^b YOKOHAMA CITY UNIVERSITY   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Ab initio; Molecular dynamics; QM MM; Water

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; HAMILTONIANS; MOLECULAR MECHANICS; PERTURBATION TECHNIQUES; QUANTUM THEORY;

ELECTRONIC POLARIZATION; POLARIZATION EFFECT; RADIAL DISTRIBUTION; THERMODYNAMIC ANALYSIS;

MOLECULAR DYNAMICS;

EID: 33947414516     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020601052922     Document Type: Conference Paper

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