Assessment of quantum-chemical methods for electronic properties and geometry of signaling biomolecules

Journal of Computational Chemistry

Volumn 31, Issue 5, 2010, Pages 1063-1079

  Ferro, Noel ^a,b   Bredow, Thomas ^b  

^a LEIBNIZ UNIVERSITY HANNOVER   (Germany)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

ANCOVA; Auxins; Density functional methods; Electron affinities; Hardness; HOMO; Ionization potentials; LUMO; Semi empirical methods; Signal molecules

Indexed keywords

ANCOVA; AUXINS; DENSITY-FUNCTIONAL METHODS; HOMO; LUMO; SEMI-EMPIRICAL METHODS; SIGNAL MOLECULES;

ELECTRON AFFINITY; ELECTRONIC PROPERTIES; ELECTRONS; HARDNESS; MOLECULAR ORBITALS; MOLECULES; NAPHTHALENE; PARTICLE DETECTORS; PHENOLS;

IONIZATION POTENTIAL;

INDOLEACETIC ACID DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; QUANTUM THEORY;

ELECTRONS; INDOLEACETIC ACIDS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 77953045455     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21393     Document Type: Article

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