On the importance of lennard-jones parameter calibration in QM/MM framework: Reaction path tracing via free energy gradient method for ammonia ionization process in aqueous solution

Bulletin of the Chemical Society of Japan

Volumn 83, Issue 5, 2010, Pages 486-494

  Koyano, Yoshiyuki ^a   Takenaka, Norio ^a   Nakagawa, Yukinori ^a   Nagaoka, Masataka ^a,b  

^a NAGOYA UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CALCULATIONS; CALIBRATION; GRADIENT METHODS; IONIZATION; MOLECULES; SOLUTIONS; STRUCTURAL OPTIMIZATION;

ELECTRON DELOCALIZATION; ENERGY GRADIENT METHODS; ENTROPIC CONTRIBUTIONS; EXPERIMENTAL VALUES; FREE ENERGY PERTURBATION; LENNARD-JONES PARAMETERS; LINEAR INTERPOLATION; PARAMETER CALIBRATION;

FREE ENERGY;

EID: 77952367730     PISSN: 00092673     EISSN: 13480634     Source Type: Journal    
DOI: 10.1246/bcsj.20090296     Document Type: Article

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