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Volumn 57, Issue 1-4, 2014, Pages 40-53

Global optimization of adsorbate-surface structures while preserving molecular identity

Author keywords

Adsorption; Constrained minima hopping; Constrained optimization; Electronic structure theory; Global optimization

Indexed keywords

ADSORBATE STRUCTURES; ATOMISTIC SIMULATIONS; BINDING CONFIGURATION; CONSTRAINED MINIMA HOPPING; ELECTRONIC STRUCTURE THEORY; MOLECULAR IDENTITIES; OPTIMIZATION APPROACH; THRESHOLD DISTANCES;

EID: 84896584720     PISSN: 10225528     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11244-013-0161-8     Document Type: Article
Times cited : (80)

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