Structure optimization of solute molecules via free energy gradient method

Bulletin of the Korean Chemical Society

Volumn 24, Issue 6, 2003, Pages 805-808

  Nagaoka, Masataka ^a  

^a NAGOYA UNIVERSITY   (Japan)

Author keywords

Free energy gradient; Structure optimization; Transition state

Indexed keywords

AB INITIO CALCULATION; ALGORITHM; AQUEOUS SOLUTION; CONFERENCE PAPER; MOLECULAR INTERACTION; PHASE TRANSITION; REACTION ANALYSIS; REACTION OPTIMIZATION; SIMULATION; SOLUTE; SOLVATION; STRUCTURE ANALYSIS;

EID: 0042066590     PISSN: 02532964     EISSN: None     Source Type: Journal    
DOI: 10.5012/bkcs.2003.24.6.805     Document Type: Conference Paper

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