Simulating dye-sensitized TiO2 heterointerfaces in explicit solvent: Absorption spectra, energy levels, and dye desorption

Journal of Physical Chemistry Letters

Volumn 2, Issue 7, 2011, Pages 813-817

  De Angelis, Filippo ^a   Fantacci, Simona ^a,b   Gebauer, Ralph ^c,d  

^a UNIVERSITY OF PERUGIA   (Italy)

^b ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^c ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^d IOM CNR LABORATORIO TASC   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; COMPUTATIONAL PROTOCOLS; DYE SENSITIZED; DYE-SENSITIZED SOLAR CELL; ENERGY LEVEL; EXPLICIT SOLVENTS; EXPLICIT WATER; EXTENDED MODEL; HETERO INTERFACES; ORGANIC DYE; PHOTOVOLTAIC DEVICES; ROOM TEMPERATURE; TIO;

CALCULATIONS; DESORPTION; MOLECULAR DYNAMICS; PHOTOVOLTAIC EFFECTS; SEMICONDUCTOR DEVICES; SOLAR CELLS; SOLAR POWER GENERATION;

EXCITED STATES;

EID: 79953780217     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz200191u     Document Type: Article

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