Tracing the minimum-energy path on the free-energy surface

Journal of Chemical Physics

Volumn 123, Issue 8, 2005, Pages

  Fleurat Lessard, Paul ^a   Ziegler, Tom ^b  

^a UNIVERSITÉ DE LYON   (France)

^b UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ETHYLENE; MOLECULAR DYNAMICS; POTENTIAL ENERGY; THERMODYNAMICS;

REACTION COORDINATE; REACTION COORDINATE (RC); THERMODYNAMIC INTEGRATION;

FREE ENERGY;

CYCLOPROPANE; CYCLOPROPANE DERIVATIVE;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFORMATION; METHODOLOGY; NORMAL DISTRIBUTION; PHYSICAL CHEMISTRY; STATISTICAL MODEL; TEMPERATURE; THEORETICAL MODEL; THERMODYNAMICS;

ALGORITHMS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; CYCLOPROPANES; MODELS, CHEMICAL; MODELS, STATISTICAL; MODELS, THEORETICAL; MOLECULAR CONFORMATION; NORMAL DISTRIBUTION; SOFTWARE; TEMPERATURE; THERMODYNAMICS;

EID: 26444565877     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1948367     Document Type: Article

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