Filippo De Angelis

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We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for parallelization that includes special features to deal with the augmented charge in the contest of Vanderbilt's ultrasoft(More)
Dye-sensitized solar cells (DSSCs) have attracted significant attention as low-cost alternatives to conventional solid-state pho-tovoltaic devices. 1-3 In these cells, the most successful charge-transfer sensitizers employed are ruthenium polypyridyl complexes, yielding 9-11% solar-to-electric power conversion efficiencies under AM 1.5. 4 The majority of(More)
We report a theoretical study, based on ab initio molecular dynamics simulations in water solution, of the mechanism of base-induced beta-elimination reactions in systems activated by the pyridyl ring, with halogen leaving groups. The systems investigated represent borderline cases, where it is uncertain whether the reaction proceeds via a carbanion(More)
We report a colloidal synthesis approach to CsPbBr3 nanoplatelets (NPLs). The nucleation and growth of the platelets, which takes place at room temperature, is triggered by the injection of acetone in a mixture of precursors that would remain unreactive otherwise. The low growth temperature enables the control of the plate thickness, which can be precisely(More)
We have analyzed the excited state dynamics of the heteroleptic [(NCS)2Ru(bpy-(COOH)2)(bpy-(C6H13)2)] Z907 solar cell sensitizer in solution and when adsorbed onto thin TiO2 films, by combining transient visible and infrared (IR) spectroscopies with ab initio Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) calculations. Upon excitation with(More)
The second order nonlinear optical (NLO) properties of various simple tris-cyclometallated Ir(III) complexes bearing 2-phenylpyridine ligands have been investigated by means of the EFISH technique, evidencing how appropriate substitution of the cyclometallated ligands may allow the tuning of the second-order NLO response of this unusual family of 3D(More)
We present a first-principles DFT investigation of the adsorption geometry on the anatase (101) surface of a prototypical di-branched organic dye based on the extended tetrathiafulvalene moiety, incorporating two anchoring cyanoacrylic acid units. Reduced model systems with one and two anchoring groups have been initially studied to investigate the(More)
Over the past 20 years, ruthenium(II)-based dyes have played a pivotal role in turning dye-sensitized solar cells (DSCs) into a mature technology for the third generation of photovoltaics. However, the classic I3(-)/I(-) redox couple limits the performance and application of this technique. Simply replacing the iodine-based redox couple by new types like(More)
Six new heteroleptic Ru(II) complexes (MC118, MC120-123 and MC126), of general formula Ru(L1)(L2)(NCS)2, where L1 and L2 are respectively dicarboxylated and π-conjugated functionalized (dissymmetric) bipyridine ligands, were designed, synthesized and applied as sensitizers in dye-sensitized solar cells. These complexes were characterized both experimentally(More)
The synthesis and characterization of two thieno(bis)imide based n-type semiconductors with electron mobilities of up to 0.3 cm(2) V(-1) s(-1) are described. The relationships between the electronic features of the π-inner core and the functional properties of the new materials are also discussed.