An algorithms to delineate and integrate topological basins in a three-dimensional quantum mechanical density function

Journal of Computational Chemistry

Volumn 24, Issue 10, 2003, Pages 1276-1282

  Malcolm, Nathaniel O J ^a,b   Popelier, Paul L A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

^b Tripos UK Ltd   (United Kingdom)

Author keywords

Algorithm; Basin integration; Laplacian of the electron density; Quantum chemical topology

Indexed keywords

ALGORITHMS; CARRIER CONCENTRATION; CHEMICAL BONDS; ELECTRON ENERGY LEVELS; PROBABILITY DENSITY FUNCTION; THREE DIMENSIONAL; THREE DIMENSIONAL COMPUTER GRAPHICS; WATER;

BASIN INTEGRATION; LAPLACIAN OF THE ELECTRON DENSITY; QUANTUM CHEMICAL TOPOLOGY; THREE DIMENSIONAL QUANTUM MECHANICAL DENSITY FUNCTION;

QUANTUM THEORY;

EID: 0038487226     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10250     Document Type: Article

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