Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations

Journal of Chemical Physics

Volumn 130, Issue 18, 2009, Pages

  Malshe, M ^a   Narulkar, R ^a   Raff, L M ^a   Hagan, M ^a   Bukkapatnam, S ^a   Agrawal, P M ^a   Komanduri, R ^a  

^a OKLAHOMA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO ENERGY; ABSOLUTE TESTING; BASIS SETS; BOND SCISSIONS; BROMINE ATOMS; CARBON AND HYDROGENS; DENSITY FUNCTIONAL THEORY CALCULATIONS; FITTING ACCURACY; GENERAL METHOD; LARGE DATABASE; MANY-BODY EXPANSION; MEAN PERCENT ERROR; OPEN CHANNELS; ORBITALS; REACTION CHANNELS; REVERSE REACTIONS; TWO LAYERS; VINYL BROMIDES;

ATOMS; BROMINE; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ERRORS; EXPANSION; HYDROGEN; HYDROGEN INORGANIC COMPOUNDS; MOLECULAR PHYSICS; NEURAL NETWORKS; POTENTIAL ENERGY; RATE CONSTANTS; STATISTICAL TESTS;

SET THEORY;

EID: 67249096678     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3124802     Document Type: Article

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