Visualization and integration of quantum topological atoms by spatial discretization into finite elements

Journal of Computational Chemistry

Volumn 28, Issue 16, 2007, Pages 2602-2617

  Rafat, M ^a   Popelier, P L A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Atoms in molecules; Finite elements; Integration; Meshing; Quadrature; Quantum chemical topology; Volume discretization

Indexed keywords

ERROR ANALYSIS; FINITE DIFFERENCE METHOD; FINITE ELEMENT METHOD; INTEGRATION; TOPOLOGY;

ATOMS IN MOLECULES; QUADRATURE; QUANTUM CHEMICAL TOPOLOGY; VOLUME DISCRETIZATION;

QUANTUM THEORY;

CYCLOPROPANE; CYCLOPROPANE DERIVATIVE; GLYCINE;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; FINITE ELEMENT ANALYSIS; QUANTUM THEORY; SURFACE PROPERTY;

ALGORITHMS; CYCLOPROPANES; FINITE ELEMENT ANALYSIS; GLYCINE; MODELS, CHEMICAL; QUANTUM THEORY; SURFACE PROPERTIES;

EID: 35948982668     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20767     Document Type: Article

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