Exploring chemical space with discrete, gradient, and hybrid optimization methods

Journal of Chemical Physics

Volumn 129, Issue 17, 2008, Pages

  Balamurugan, D ^a   Yang, Weitao ^a   Beratan, David N ^a,b  

^a DUKE UNIVERSITY   (United States)

^b DUKE UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COST EFFECTIVENESS; GENETIC ALGORITHMS; GRADIENT METHODS; OPTIMIZATION;

AND GENETIC ALGORITHMS; ATOMIC POTENTIALS; BINDING MODELS; BRANCH AND BOUNDS; CHEMICAL DESIGNS; CHEMICAL SPACES; CHEMICAL STRUCTURES; GRADIENT OPTIMIZATIONS; HYBRID METHODS; HYBRID OPTIMIZATION METHODS; HYPERPOLARIZABILITY; LINEAR COMBINATIONS; MODEL HAMILTONIANS; MOLECULAR OPTIMIZATIONS; ROBUST STRATEGIES;

BRANCH AND BOUND METHOD;

CORONENE; NAPHTHACENE; NAPHTHACENE DERIVATIVE; POLYCYCLIC HYDROCARBON; POLYENE; UNCLASSIFIED DRUG;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; COST; ELECTRON;

ALGORITHMS; COMPUTER SIMULATION; COSTS AND COST ANALYSIS; ELECTRONS; MODELS, CHEMICAL; NAPHTHACENES; POLYCYCLIC COMPOUNDS; POLYENES;

EID: 55849105883     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2987711     Document Type: Article

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