Improving the efficiency of the NEB reaction path finding algorithm

Journal of Computational Chemistry

Volumn 29, Issue 1, 2008, Pages 139-143

  Galván, Ignacio Fdez ^a   Field, Martin J ^a  

^a INSTITUT DE BIOLOGIE STRUCTURALE   (France)

Author keywords

MEP; NEB; Reaction path

Indexed keywords

COMPUTATIONAL METHODS; CONVERGENCE OF NUMERICAL METHODS; IMAGE ANALYSIS; INTERPOLATION; REACTION KINETICS;

CHEMICAL SYSTEMS; ENERGY REACTIONS; NUDGED ELASTIC BANDS (NEB);

ALGORITHMS;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; KINETICS;

ALGORITHMS; KINETICS; MOLECULAR STRUCTURE;

EID: 37649023990     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20780     Document Type: Article

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