Sfoglia per Autore
A dynamical density functional study of CO migration in the Reppe carbonylation
1998 De Angelis, F.; Re, N.; Sgamellotti, A.; Selloni, A.; Weber, J.; Floriani, C.
Absorption spectrum and solvatochromism of the [Ru(4,4′-COOH-2,2′-bpy)2(NCS)2] molecular dye by time dependent density functional theory
2003 Fantacci, Simona; De Angelis, Filippo; Selloni, Annabella
Time-dependent density functional theory study of the absorption spectrum of [Ru(4,4′-COOH-2,2′-bpy)2(NCS)2] in water solution: Influence of the pH
2004 De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella
A combined computational and experimental study of polynuclear Ru-TPPZ complexes: Insight into the electronic and optical properties of coordination polymers
2004 Fantacci, Simona; De Angelis, Filippo; Wang, Jingjing; Bernhard, Stefan; Selloni, Annabella
Time dependent density functional theory study of the absorption spectrum of the [Ru(4,4′-COO--2,2′-bpy)2(X) 2]4- (X = NCS, Cl) dyes in water solution
2005 De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella; Nazeeruddin, Mohammad K.
Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers
2005 Nazeeruddin, Mohammad K.; De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella; Viscardi, Guido; Liska, Paul; Ito, Seigo; Takeru, Bessho; Grätzel, Michael
Influence of the sensitizer adsorption mode on the open-circuit potential of dye-sensitized solar cells
2007 De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella; Grätzel, Michael; Nazeeruddin, Mohammed K
Time-dependent density functional theory investigations on the excited states of Ru(II)-dye-sensitized TiO2 nanoparticles: the role of sensitizer protonation
2007 De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella; Nazeeruddin, Mohammad K; Grätzel, Michael
Alignment of the dye's molecular levels with the TiO(2) band edges in dye-sensitized solar cells: a DFT-TDDFT study
2008 De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella
First-Principles Modeling of the Adsorption Geometry and Electronic Structure of Ru(II) Dyes on Extended TiO2 Substrates for Dye-Sensitized Solar Cell Applications
2010 De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella; Nazeeruddin, Mohammad K.; Grätzel, Michael
Solvent Effects on the Adsorption Geometry and Electronic Structure of Dye-Sensitized TiO2: A First-Principles Investigation
2012 Mosconi, Edoardo; Selloni, Annabella; De Angelis, Filippo
Theoretical studies on anatase and less common TiO2phases: Bulk, surfaces, and nanomaterials
2014 De Angelis, Filippo; Di Valentin, Cristiana; Fantacci, Simona; Vittadini, Andrea; Selloni, Annabella
Ab Initio Simulation of the Absorption Spectra of Photoexcited Carriers in TiO2 Nanoparticles
2016 Nunzi, Francesca; DE ANGELIS, Filippo; Selloni, Annabella
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