Coordinate reduction for exploring chemical reaction paths

Theoretical Chemistry Accounts

Volumn 131, Issue 3, 2012, Pages 1-8

  Birkholz, Adam B ^a   Schlegel, Bernhard ^a  

^a WAYNE STATE UNIVERSITY   (United States)

Author keywords

Optimization; PCA; Potential energy surface; Reaction path

Indexed keywords

EID: 84857317250     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-012-1170-6     Document Type: Article

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