The prediction of atomic kinetic energies from coordinates of surrounding atoms using kriging machine learning

Theoretical Chemistry Accounts

Volumn 133, Issue 7, 2014, Pages 1-10

  Fletcher, Timothy L ^a   Kandathil, Shaun M ^a   Popelier, Paul L A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Force field; Kinetic energy; Kriging; Quantum chemical topology (QCT); Quantum theory of atoms in molecules (QTAIM)

Indexed keywords

EID: 84901563136     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-014-1499-0     Document Type: Article

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