A generalized higher order kernel energy approximation method

Journal of Computational Chemistry

Volumn 31, Issue 16, 2010, Pages 2889-2899

  Weiss, Stewart N ^a   Huang, Lulu ^b   Massa, Lou ^c  

^a City College of New York   (United States)

^b NAVAL RESEARCH LABORATORY   (United States)

^c CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

Biological molecules; Efficient energy calculation; Graph theory; Interaction energy; Quantum mechanics

Indexed keywords

BIOMOLECULES; CALCULATIONS; COMPUTATION THEORY; EQUATIONS OF MOTION; GRAPH THEORY; QUANTUM CHEMISTRY; QUANTUM THEORY;

AB INITIO CALCULATIONS; APPROXIMATION METHODS; BIOLOGICAL MOLECULE; ENERGY CALCULATION; FRAGMENT-BASED METHODS; HARTREE-FOCK EQUATIONS; INTERACTION ENERGIES; KERNEL ENERGY METHOD;

MOLECULES;

ARTICLE; CHEMICAL MODEL; QUANTUM THEORY;

MODELS, CHEMICAL; QUANTUM THEORY;

EID: 79952115041     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21584     Document Type: Article

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