Methodological aspects of the quantum-chemical description of interface dipoles at tetrathiafulvalenetetracyanoquinodimethane interfaces

Journal of Chemical Physics

Volumn 137, Issue 17, 2012, Pages

  Van Regemorter, T ^a   Guillaume, M ^a   Fuchs, A ^b,c   Lennartz, C ^b,c   Geskin, V ^a   Beljonne, D ^a   Cornil, J ^a  

^a UNIVERSITY OF MONS   (Belgium)

^b BASF SE   (Germany)

^c INNOVATIONLAB   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DEPOLARIZATION EFFECTS; DFT LEVELS; ELECTRONIC PROCESS; FUNCTIONALS; INTERFACE DIPOLE; INTERFACIAL PHENOMENA; METHODOLOGICAL ASPECTS; MP2 LEVELS; ORGANIC-BASED DEVICES; PERIODIC BOUNDARY CONDITIONS; QUANTUM-CHEMICAL CALCULATION; THEORETICAL APPROACH; VARIOUS DENSITIES; VERTICAL STACKS;

DENSITY FUNCTIONAL THEORY;

QUANTUM CHEMISTRY;

EID: 84868674203     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4763542     Document Type: Article

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