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Volumn 116, Issue 6, 2002, Pages 2572-2585

Simulation of proton transfer along ammonia wires: An "ab initio" and semiempirical density functional comparison of potentials and classical molecular dynamics

(2) Meuwly, Markus a Karplus, Martin a,b

a UNIVERSITÉ DE STRASBOURG (France)

b HARVARD UNIVERSITY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; APPROXIMATION THEORY; CHARGE TRANSFER; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; ISOMERIZATION; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; THERMAL EFFECTS;

PROTON TRANSFER;

PROTONS;

EID: 0037040016 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1431285 Document Type: Article

Times cited : (74)

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