Semiempirical UNO-CAS and UNO-CI: Method and applications in nanoelectronics

Journal of Physical Chemistry A

Volumn 115, Issue 41, 2011, Pages 11303-11312

  Dral, Pavlo O ^a   Clark, Timothy ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SPACES; CONFIGURATION-INTERACTION CALCULATIONS; DIRADICALS; NATURAL ORBITALS; POLYYNES; SEMI-EMPIRICAL; SINGLE EXCITATION; SPIN STATE; SYMMETRY-BREAKING; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

EXCITED STATES; NANOELECTRONICS;

DENSITY FUNCTIONAL THEORY;

AROMATIC HYDROCARBON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRONICS; NANOTECHNOLOGY; QUANTUM THEORY; SEMICONDUCTOR; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; ELECTRONICS; HYDROCARBONS, AROMATIC; MODELS, MOLECULAR; NANOTECHNOLOGY; QUANTUM THEORY; SEMICONDUCTORS;

EID: 80054697466     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp204939x     Document Type: Article

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