A new approach for finding a transition state connecting a reactant and a product without initial guess: Applications of the scaled hypersphere search method to isomerization reactions of HCN, (H2O)2, and alanine dipeptide

Chemical Physics Letters

Volumn 404, Issue 1-3, 2005, Pages 95-99

  Maeda, Satoshi ^a   Ohno, Koichi ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ESTIMATION; ISOMERIZATION; PHASE TRANSITIONS; POTENTIAL ENERGY; REACTION KINETICS; SPHERES; SURFACE PROPERTIES;

POTENTIAL ENERGY SURFACE; REACTANTS; SCALED HYPERSPHERE SEARCH (SHS); TRANSITION STATE (TS);

ORGANIC COMPOUNDS;

ALANINE DERIVATIVE; DIPEPTIDE DERIVATIVE; HYDROGEN CYANIDE; HYDROGEN PEROXIDE;

ACCURACY; ARTICLE; ISOMERIZATION;

EID: 14544268134     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.01.068     Document Type: Article

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