Exploring potential energy surfaces for chemical reactions: An overview of some practical methods

Journal of Computational Chemistry

Volumn 24, Issue 12, 2003, Pages 1514-1527

  Schlegel, H Bernhard ^a  

^a WAYNE STATE UNIVERSITY   (United States)

Author keywords

Ab initio molecular; Dynamics; Geometry optimization; Potential energy surface; Reaction paths; Transition states

Indexed keywords

CALCULATIONS; CHEMICAL REACTIONS; COMPUTATIONAL GEOMETRY; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULES; OPTIMIZATION; QUANTUM THEORY; SURFACES;

AB INITIO MOLECULAR DYNAMICS; GEOMETRY OPTIMIZATION; POTENTIAL ENERGY SURFACE; REACTION PATHS; WAVE FUNCTION;

POTENTIAL ENERGY;

RHODOPSIN;

CHEMISTRY; MATHEMATICAL COMPUTING; PROTEIN CONFORMATION; REVIEW; THEORETICAL MODEL; THERMODYNAMICS;

MATHEMATICAL COMPUTING; MODELS, THEORETICAL; PROTEIN CONFORMATION; RHODOPSINS, MICROBIAL; THERMODYNAMICS;

EID: 0042061008     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10231     Document Type: Article

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