Characterization of optical spectra of interacting systems: Application to oxide-supported metal clusters

International Journal of Quantum Chemistry

Volumn 108, Issue 15, 2008, Pages 2978-2990

  Huix Rotllant, Miquel ^a   Deka, Ajanta ^a,b   Matveev, Alexei V ^a   Bosko, Sergey I ^a   Moskaleva, Lyudmila V ^a   Rösch, Notker ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b TEZPUR UNIVERSITY   (India)

Author keywords

Adsorbed metal species; Fragment molecular orbital analysis; MgO(001); Natural transition orbitals; Optical spectra; Time dependent DFT

Indexed keywords

COPPER; DENSITY FUNCTIONAL THEORY; MOLECULAR MODELING; MOLECULAR ORBITALS; OLIGOMERS; OXYGEN; OXYGEN VACANCIES;

ADSORBED METAL SPECIES; FRAGMENT MOLECULAR ORBITAL ANALYSIS; MGO(001); NATURAL TRANSITION ORBITALS; OPTICAL SPECTRA; TIME-DEPENDENT DFT;

METAL ANALYSIS;

EID: 55349120153     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21853     Document Type: Conference Paper

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