A modular molecular dynamics / quantum dynamics program for non-adiabatic proton transfers in solution

Computer Physics Communications

Volumn 107, Issue 1-3, 1997, Pages 61-91

  Billeter, S R ^a   Van Gunsteren, W F ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

Molecular dynamics; Proton transfer; Quantum dynamics; Quantum classical simulation; SPC E water; Water

Indexed keywords

COMPUTER SIMULATION; COMPUTER SOFTWARE; MOLECULAR DYNAMICS; PROTONS; QUANTUM THEORY; SOLUTIONS; WATER;

PROTON TRANSFER;

CHARGE TRANSFER;

EID: 0031337237     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0010-4655(97)00089-1     Document Type: Article

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