Ab initio calculation of the electronic absorption of functionalized octahedral silsesquioxanes via time-dependent density functional theory with range-separated hybrid functionals

Journal of Physical Chemistry A

Volumn 116, Issue 4, 2012, Pages 1137-1145

  Phillips, Heidi ^a   Zheng, Shaohui ^a   Hyla, Alexander ^a   Laine, Richard ^a   Goodson, Theodore ^a   Geva, Eitan ^a   Dunietz, Barry D ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ABSORPTION EXCITATION; BASIS FUNCTIONS; BASIS SETS; ELECTRON-DONATING; ELECTRONIC ABSORPTION; EXCITED ELECTRONIC STATE; FUNCTIONALIZED; GROUND ELECTRONIC STATE; HYBRID FUNCTIONALS; LIGHT-HARVESTING; POTENTIAL BUILDING BLOCKS; SILSESQUIOXANES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TUNABILITIES;

CALCULATIONS; ELECTRONIC STATES; EXCITATION ENERGY; EXCITED STATES; LIGANDS; OPTICAL PROPERTIES; PHOTONIC DEVICES; SEPARATION;

DENSITY FUNCTIONAL THEORY;

ORGANOSILICON DERIVATIVE;

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

ELECTRONS; MODELS, MOLECULAR; ORGANOSILICON COMPOUNDS; QUANTUM THEORY; TIME FACTORS;

EID: 84856513065     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp208316t     Document Type: Article

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