Deriving static atomic multipoles from the electrostatic potential

Journal of Chemical Information and Modeling

Volumn 53, Issue 12, 2013, Pages 3410-3417

  Kramer, Christian ^a   Bereau, Tristan ^b   Spinn, Alexander ^a   Liedl, Klaus R ^a   Gedeck, Peter ^c   Meuwly, Markus ^b  

^a UNIVERSITY OF INNSBRUCK   (Austria)

^b UNIVERSITY OF BASEL   (Switzerland)

^c NOVARTIS PHARMA AG   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; ELECTROSTATICS; MOLECULES; OPEN SOURCE SOFTWARE; OPEN SYSTEMS;

AB INITIO; ALCOHOL MOLECULES; AUTOMATED METHODS; BUTYLAMINES; ELECTROSTATIC POTENTIALS; MOLECULAR SYSTEMS; MULTIPOLES; PROTONATED;

ATOMS;

ALCOHOL; BUTANOL; BUTYLAMINE; PROPANOL;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

1-PROPANOL; ALGORITHMS; BUTANOLS; BUTYLAMINES; ETHANOL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SOFTWARE; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 84896518999     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400548w     Document Type: Article

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