Empirical valence bond models for reactive potential energy surfaces: A parallel multilevel genetic program approach

Journal of Chemical Physics

Volumn 135, Issue 4, 2011, Pages

  Bellucci, Michael A ^a   Coker, David F ^a,b  

^a Boston University   (United States)

^b UNIVERSITY COLLEGE DUBLIN   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; BEST FUNCTION; FUNCTION SPACES; GASPHASE; GENETIC OPERATORS; GENETIC PROGRAMS; PARAMETER SPACES; PROTIC SOLVENTS; TEST CASE; VALENCE BOND MODELS; VALENCE BONDS;

ALGORITHMS; BOND STRENGTH (MATERIALS); CALCULATIONS; ELECTRONIC STRUCTURE; MATHEMATICAL OPERATORS; OPTIMIZATION; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SOFTWARE TESTING;

GENETIC PROGRAMMING;

METHANOL; PROTON; PYRONE DERIVATIVE;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; THERMODYNAMICS;

ALGORITHMS; COMPUTER SIMULATION; METHANOL; MODELS, CHEMICAL; PROTONS; PYRONES; QUANTUM THEORY; THERMODYNAMICS;

EID: 79961056407     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3610907     Document Type: Article

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