A polarizable high-rank quantum topological electrostatic potential developed using neural networks: Molecular dynamics simulations on the hydrogen fluoride dimer

International Journal of Quantum Chemistry

Volumn 107, Issue 14, 2007, Pages 2817-2827

  Houlding, S ^a   Liem, S Y ^a   Popelier, P L A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Atoms in molecules; Charge transfer; Electrostatic potential; Molecular simulation; Multipole moments; Neural networks; Polarization; Quantum chemical topology

Indexed keywords

CHARGE TRANSFER; DIMERS; MOLECULAR DYNAMICS; NEURAL NETWORKS; POLARIZATION;

ELECTROSTATIC POTENTIAL; HYDROGEN FLUORIDE; MULTIPOLE MOMENTS; QUANTUM CHEMICAL TOPOLOGY;

QUANTUM CHEMISTRY;

EID: 35248841947     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21507     Document Type: Article

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