Optimizing the structures of minimum and transition state on the free energy surface

Journal of Physical Chemistry A

Volumn 109, Issue 1, 2005, Pages 197-204

  Yang, Sheng Yong ^a   Hristov, Iordan ^a   Fleurat Lessard, Paul ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); MOLECULAR DYNAMICS; POTENTIAL ENERGY; THERMODYNAMICS;

AB INITIO MOLECULAR DYNAMICS (AIMD); FREE ENERGY SURFACE (FES); THERMAL EXCITATION; TRANSITION STATE;

FREE ENERGY;

EID: 12344336589     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp045943n     Document Type: Article

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