FILIPPO DE ANGELIS

Type

• Persona (Classe)

Label

• FILIPPO DE ANGELIS (literal)
• FILIPPO DE ANGELIS (literal)

Gestore di

• EFOR - ISTM 079.002 (2) (MD.P01.015.016) (Modulo)
• Proprietà ottiche lineari e non-lineari di materiali nanostrutturati (PM.P07.003.002) (Modulo)
• Design e test di sensibilizzatori e materiali per celle solari fotosensibilizzate (PM.P04.012.001) (Modulo)

Partecipa a commessa

• Partecipazione a Commessa "Modellistica, funzionalizzazione e proprietà elettroniche ed ottiche di sistemi molecolari, materiali ed interfacce superficiali" (PM.P07.003) di DOTT. FILIPPO DE ANGELIS nell'anno 2008 (Partecipazione a commessa)
• Partecipazione a Commessa "Modellistica, funzionalizzazione e proprietà elettroniche ed ottiche di sistemi molecolari, materiali ed interfacce superficiali" (PM.P07.003) di DOTT. FILIPPO DE ANGELIS nell'anno 2006 (Partecipazione a commessa)
• Partecipazione a Commessa "Modellistica, funzionalizzazione e proprietà elettroniche ed ottiche di sistemi molecolari, materiali ed interfacce superficiali" (PM.P07.003) di DOTT. FILIPPO DE ANGELIS nell'anno 2007 (Partecipazione a commessa)

Persona in rapporto

• Employment relationship with CNR of DOTT. FILIPPO DE ANGELIS (Rapporto con CNR)

Autore CNR di

• Novel Heteroleptic Ru(II) Complexes: Synthesis, Characterization and Application in Dye-Sensitized Solar Cells. (Articolo in rivista) (Prodotto della ricerca)
• Functionalized Ruthenium Dialkynyl Complexes with High Second-Order Nonlinear Optical Properties and Good Potential as Dye Sensitizers for Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• Reduction of oxomanganese(V) porphyrins by bromide ions: A DFT study. (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
• Studio delle proprieta' elettroniche e di legame di eme-proteine mediante metodi DFT e TD-DFT (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
• Theoretical analysis on mechanisms implied in hybrid integrated circuit building (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
• Interactions of Fe atoms with single wall carbon nanotubes (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
• Theoretical investigation of the structural and electronic properties of luteolin, apigenin and their deprotonated species (Articolo in rivista) (Prodotto della ricerca)
• Controlling phosphorescence color and quantum yields in cationic iridium complexes: A combined experimental and theoretical study (Articolo in rivista) (Prodotto della ricerca)
• An integrated Computational Tool for the Study of the Optical Properties of Nanoscale Devices: Application to Solar Cells and Molecular Wires (Articolo in rivista) (Prodotto della ricerca)
• Heteroaromatic Donor-Acceptor pi-Conjugated 2,2 '-Bipyridines (Articolo in rivista) (Prodotto della ricerca)
• Acetylene to vinylidene rearrangements on electron rich d6 metal centers: A Density Functional study (Articolo in rivista) (Prodotto della ricerca)
• A TDDFT Study of the Ruthenium(II) Polyazaaromatic Complex [Ru(dppz)(phen)2]2+ in solution (Articolo in rivista) (Prodotto della ricerca)
• Cationic cyclometallated iridium(III) complexes with substituted 1,10-phenanthrolines: the role of the cyclometallated moiety on this new class of complexes with interesting luminescent and second order non linear optical properties (Articolo in rivista) (Prodotto della ricerca)
• The Role of Substituents on Functionalized 1,10-Phenanthroline in Controlling the Emission Properties of Cationic Iridium(III) Complexes of Interest for Electroluminescent Devices (Articolo in rivista) (Prodotto della ricerca)
• Time-Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO2 Nanoparticles: The Role of Sensitizer Protonation (Articolo in rivista) (Prodotto della ricerca)
• Influence of the sensitizer adsorption mode on the open-circiut potential in Dye-sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• Electron-rich heteroaromatic conjugated bipyridine based ruthenium sensitizer for efficient dye-sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• Modeling Excited States and Alignment of Energy Levels in Dye-Sensitized Solar Cells: Successes, Failures, and Challenges (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Alignment of the dye's molecular levels with the TiO2 band edges in dye-sensitized solar cells: a DFT-TDDFT study (Articolo in rivista) (Prodotto della ricerca)
• Physicochemical investigation of the panchromatic effect on ?-substituted ZnII porphyrinates for DSSCs: The role of the ? bridge between a dithienylethylene unit and the porphyrinic ring (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• An Integrated Experimental and Theoretical Approach to the Spectroscopy of Organic-Dye-Sensitized TiO2 Heterointerfaces: Disentangling the Effects of Aggregation, Solvation, and Surface Protonation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A theoretical investigation of the Chalk-Harrod and modified Chalk-Harrod mechanisms involved in hybrid integrated circuit building (Articolo in rivista) (Prodotto della ricerca)
• The role of 5-R-1, 10-phenanthroline (R = CH3, NO2) on the emission properties and second-order NLO response of cationic Ir(III) organometallic chromophores (Articolo in rivista) (Prodotto della ricerca)
• Calculations of Near-Edge X-ray Absorption Fine Structure at Finite Temperatures: Spectral Signatures of Hydrogen Bond Breaking in Liquid Water (Articolo in rivista) (Prodotto della ricerca)
• A DFT investigation of base-catalyzed beta-elimination reactions in water solution for systems activated by the pyridine ring: Theory vs. experiment (Articolo in rivista) (Prodotto della ricerca)
• A photoelectrochemical investigation of push-pull Zn(II) porphyrins as potential photosensitizers for dye-sensitized solar cells (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
• Molecular engineering of organic sensitizers for dye-sensitized solar cell applications (Articolo in rivista) (Prodotto della ricerca)
• Acid-base chemistry of luteolin and its methyl-ether derivatives: A DFT and ab initio investigation (Articolo in rivista) (Prodotto della ricerca)
• New Push-pull Zn(II) porphyrins as potential photosensitizers for DSSC (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
• Zn(II) porphyrinic photosensitizer for DSSC (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
• Everything you always wanted to Know about Black Dye (but Were Afraid to Ask): A DFT/TDDFT Investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Time-dependent and coupled-perturbed DFT and HF investigations on the absorption spectrum and non-linear optical properties of push-pull M(II)-porphyrin complexes (M = Zn, Cu, Ni) (Articolo in rivista) (Prodotto della ricerca)
• Cyclometallated iridium(III) complexes with susbtituted 1,10-phenanthrolines as a new class transparent highly NLO-active organometallic second-order NLO-phores with excellent transparency with respect to second harmonic emission (Articolo in rivista) (Prodotto della ricerca)
• Density Functional Study of Alkyne to Vinylidene Rearrangements in [(Cp)(PMe3)2Ru(HCCR)]+ (R = H, Me) (Articolo in rivista) (Prodotto della ricerca)
• NOVEL LIGANDS FOR SENSITIZING DYES OF DYE-SENSITIZED SOLAR CELLS (Brevetto) (Prodotto della ricerca)
• Modeling ZnS and ZnO Nanostructures: Structural, Electronic, and Optical Properties (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Efficient Far Red Sensitization of Nanocrystalline TiO2 Films by an Unsymmetrical Squaraine Dye (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Density Functional Study of CO Insertion into the Metal-Alkyl Bond in Bis(cyclopentadienyl)-Zr-(CH3)2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A dynamical density functional study of CO migration in the Reppe carbonylation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Theoretical investigations of the effects of J-aggregation on the linear and nonlinear optical properties of E-4-(4-dimethylaminostyryl)-1-methylpyridinium [DAMS(+)] (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• First-Principles Modeling of the Adsorption Geometry and Electronic Structure of Ru(II) Dyes on Extended TiO2 Substrates for Dye-Sensitized Solar Cell Applications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Luminescent cyclometallated Ir(III) and Pt(II) complexes with beta-diketonate ligands as highly active second-order NLO chromophores (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• An inconvenient influence of iridium(III) isomer on OLED efficiency. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Pyridine-EDOT Heteroarylene-Vinylene Donor-Acceptor Polymers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Tetraaryl ZnII Porphyrinates Substituted at ?-Pyrrolic Positions as Sensitizers in Dye-Sensitized Solar Cells: A Comparison with meso-Disubstituted Push-Pull ZnII Porphyrinates (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Direct vs. indirect injection mechanisms in perylene dye-sensitized solar cells: A DFT/TDDFT investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• DFT studies of beta-elimination reactions in water solution with different bases: Theory vs experiment (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Optical properties of ZnO nanostructures: a hybrid DFT/TDDFT investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A multitechnique physicochemical investigation of various factors controlling the photoaction spectra and of some aspects of the electron transfer for a series of push-pull Zn(II) porphyrins acting as dyes in DSSCs (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cyclometalated Ir-III Complexes with Substituted 1,10-Phenanthrolines: A New Class of Efficient Cationic Organometallic Second-Order NLO Chromophores (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Highly stable 7-N,N-dibutylamino-2-azaphenanthrene and 8-N,N-dibutylamino-2-azachrysene as a new class of second order NLO-active chromophores. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Fotosensibilizzatori porfirinici push-pull per celle solari DSSC (Brevetto) (Brevetto)
• NOVEL LIGANDS FOR SENSITIZING DYES OF DYE-SENSITIZED SOLAR CELLS (Brevetto) (Brevetto)
• Density Functional Study of the Reppe Carbonylation of Acetylene (Articolo in rivista) (Prodotto della ricerca)
• Role of Hot Singlet Excited States in Charge Generation at the Black Dye/TiO2 Interface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Push-pull ZnII-porphyrin, meso-substituted with a benzodithiophene spacer, as promising sensitizer in Dye-sensitized solar cell (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
• Engineering of Ru(ii) dyes for interfacial and light-harvesting optimization (Articolo in rivista) (Prodotto della ricerca)
• Inherent electronic trap states in TiO2 nanocrystals: effect of saturation and sintering (Articolo in rivista) (Prodotto della ricerca)
• Stability of ruthenium/organic dye co-sensitized solar cells: A joint experimental and computational investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Rationalizing the electronic properties of two classes of push-pull DSSC sensitizers based on Zn(II) di- or tetrarylporphyrinates substituted in meso or b-pyrrolic positions: an electrochemical investigation (Abstract/Comunicazione in atti di convegno) (Prodotto della ricerca)
• Glutathione Transferase: A First-Principles Study of the Active Site (Articolo in rivista) (Prodotto della ricerca)
• Optoelectronic properties of (ZnO)(60) isomers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Tuning the Dipolar Second-Order Nonlinear Optical Properties of Cyclometalated Platinum(II) Complexes with Tridentate N^C^N Binding Ligands (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Coordination and haptotropic rearrangement of Cr(CO)3 on (n,0) nanotube sidewalls: a dynamical density functional study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• MAPbI3-xClx Mixed Halide Perovskite for Hybrid Solar Cells: the Role of Chloride as Dopant on the Transport and Structural Properties (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
• Novel Carbazole-Phenothiazine Dyads for Dye-Sensitized Solar Cells: A Combined Experimental and Theoretical Study (Articolo in rivista) (Prodotto della ricerca)
• Thiocyanate-Free Ruthenium(II) Sensitizer with a Pyrid-2-yltetrazolate Ligand for Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• Full Quantum Mechanical Investigation of the Unimolecular versus Bimolecular Acetylene to Vinylidene Rearrangement in the Prototype trans-Cl-Rh(Pi-Pr3)2 Complex (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Energy-level alignment in organic dye-sensitized TiO₂ from GW calculations (Articolo in rivista) (Prodotto della ricerca)
• Modeling Materials and Processes in Dye-Sensitized Solar Cells: Understanding the Mechanism, Improving the Efficiency (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
• Computational Modeling of Isoindigo-Based Polymers Used in Organic Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• Fotosensibilizzatori porfirinici push-pull per celle solari DSSC (Brevetto) (Brevetto)
• Impact of Spin-Orbit Coupling on Photocurrent Generation in Ruthenium Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• A high molar extinction coefficient charge transfer sensitizer and its application in dye-sensitized solar cell (Articolo in rivista) (Prodotto della ricerca)
• Synthesis, characterization, and DFT/TD-DFT calculations of highly phosphorescent blue light-emitting anionic iridium complexes (Articolo in rivista) (Prodotto della ricerca)
• Fluorinated beta-Diketonate Diglyme Lanthanide Complexes as New Second-Order Nonlinear Optical Chromophores: The Role of f Electrons in the Dipolar and Octupolar Contribution to Quadratic Hyperpolarizability (Articolo in rivista) (Prodotto della ricerca)
• A Joint Experimental and Theoretical Investigation on Nonlinear Optical (NLO) Properties of a New Class of Push-Pull Spirobifluorene Compounds (Articolo in rivista) (Prodotto della ricerca)
• Aggregation of Organic Dyes on TiO2 in Dye-Sensitized Solar Cells. Models: An Ab Initio Investigation (Articolo in rivista) (Prodotto della ricerca)
• Shape and Morphology Effects on the Electronic Structure of TiO2 Nanostructures: From Nanocrystals to Nanorods (Articolo in rivista) (Prodotto della ricerca)
• Sterically demanded unsymmetrical zinc phthalocyanines for dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Spider-like Oligothiophenes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Engineering of thiocyanate-free Ru(II) sensitizers for high efficiency dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Effect of Structural Dynamics on the Opto-Electronic Properties of Bare and Hydrated ZnS QDs (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• MAPbI3-xClx mixed halide perovskite for hybrid solar cells: The role of chloride as dopant on the transport and structural properties (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Optical Properties and Aggregation of Phenothiazine-Based Dye-Sensitizers for Solar Cells Applications: A Combined Experimental and Computational Investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Reaction Pathways of complex organometallic and bio-inorganic systems: new insights from ab initio molecular dynamics simulations (Comunicazione a convegno) (Prodotto della ricerca)
• Combined computational and experimental study of the electronic structure and optical absorption spectra of poli-nuclear Ru-TPPZ complexes: Insights into the design of photoactive Ru-based polymers. (Comunicazione a convegno) (Prodotto della ricerca)
• Oxygen release from a (Mn4O4)6+ cubane core: a dynamical density functional study (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
• A dynamic density functional study of the stepwise migratory insertion of isocyanides into zirconium-carbon bonds anchored to a calix[4]arene moiety (Articolo in rivista) (Prodotto della ricerca)
• High Open-Circuit Voltages: Evidence for a Sensitizer-Induced TiO2 Conduction Band Shift in Ru(II)-Dye Sensitized Solar Cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Synthesis, size-dependent optoelectronic and charge transport properties of thieno(bis)imide end-substituted molecular semiconductors (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Near-infrared absorbing unsymmetrical Zn(II) phthalocyanine for dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Boron Functionalization and Unusual B-C Bond Activation in Rhodium(III) and Iridium(III) Complexes with Diphenylbis(pyrazolylborate) Ligands (Ph2Bp) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Design of Ru(II) sensitizers endowed by three anchoring units for adsorption mode and light harvesting optimization (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A new terpyridine cobalt complex redox shuttle for dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Four- and Five-Coordinate CO Insertion in the Copolymerization of Carbon Monoxide and Olefins Catalyzed by Diphosphine Nickel(II) Complexes: A Dynamical Density Functional Study (Articolo in rivista) (Prodotto della ricerca)
• A Simple Synthetic Route to Obtain Pure Trans-Ruthenium(II) Complexes for Dye-Sensitized Solar Cell Applications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A computational approach to the electronic, optical and acid-base properties of Ru(II) dyes for photoelectrochemical solar cells applications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Molecular Tailoring of New Thieno(bis)imide-Based Semiconductors for Single Layer Ambipolar Light Emitting Transistors (Articolo in rivista) (Prodotto della ricerca)
• The Raman Spectrum of the CH3NH3PbI3 Hybrid Perovskite: Interplay of Theory and Experiment (Articolo in rivista) (Prodotto della ricerca)
• Modeling the effect of ionic additives on the optical and electronic properties of a dye-sensitized TiO2 heterointerface: absorption, charge injection and aggregation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structural and electronic properties of organo-halide lead perovskites: A combined IR-spectroscopy and ab initio molecular dynamics investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The Migratory Insertion of Carbon Monoxide and Methyl Isocyanide into Zirconium-Carbon and Titanium-Carbon Bonds Anchored to a Calix[4]Arene Moiety: A Dynamical Density Functional Study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Towards Molecular Design Rationalization in branched Multi-Thiopene Semiconductors: The 2-Thienyl-persubstituted alpha-Oligothiophenes (Articolo in rivista) (Prodotto della ricerca)
• A combined electrochemical, spectroscopic and computational investigation on electronic properties of Zn(II)-diarylporphyrinates for DSC (Abstract/Poster in convegno) (Prodotto della ricerca)
• Absorption spectrum and solvatochromism of the [Ru(4,4 '-COOH-2,2 '-bpy)(2)(NCS)(2)] (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Role of ligand bending in the photodissociation of O-2 vs CO-heme: A time-dependent density functional study. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Modulating the electronic properties of asymmetric push-pull and symmetric Zn(II)-diarylporphyrinates with para substituted phenylethynyl moieties in 5,15 meso positions: a combined electrochemical and spectroscopic investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Challenges in the simulation of dye-sensitized ZnO solar cells: quantum confinement, alignment of energy levels and excited state nature at the dye/semiconductor interface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A Density Functional Study on the Pt(0)-Catalysed Hydrosilylation of Ethylene (Articolo in rivista) (Prodotto della ricerca)
• Mechanism of the Initial Conformational Transition of a Photomodulable Peptide (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Effect of the anchoring group in the performance of carbazole-phenothiazine dyads for dye-sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• The impact of the crystallization processes on the structural and optical properties of hybrid perovskite films for photovoltaics (Articolo in rivista) (Prodotto della ricerca)
• A time-dependent density functional theory investigation on the nature of the electronic transitions involved in the nonlinear optical response of [Ru(CF3CO2)3T] (T = 4'-(C6H4-p-NBu2)-2,2':6',2''-terpyridine (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Metal-Free Benzodithiophene-Containing Organic Dyes for Dye-Sensitized Solar Cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Influence of the dye molecular structure on the TiO2 conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cyclometalated Iridium(III) Complexes Based on Phenyl-Imidazole Ligand (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cobalt Electrolyte/Dye Interactions in Dye-Sensitized Solar Cells: A Combined Computational and Experimental Study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Quaterpyridine Ligands for Panchromatic Ru(II) Dye Sensitizers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Optoelectronic properties of (ZnO)60 isomers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Molecular Engineering of Organic Sensitizers for Solar Cell Applications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Evidence of a borderline region between E1cb and E2 elimination reaction mechanisms: a combined experimental and theoretical study of systems activated by the pyridine ring (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Modeling Ruthenium-Dye-Sensitized TiO2 Surfaces Exposing the (001) or (101) Faces: A First-Principles Investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Interplay of Stereoelectronic and Enviromental Effects in Tuning the Structural and Magnetic Properties of a Prototypical Spin Probe: Further Insights from a First Principle Dynamical Approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Alignment of energy levels in dye/semiconductor interfaces by GW calculations: Effects due to coadsorption of solvent molecules (Articolo in rivista) (Prodotto della ricerca)
• Transient absorption spectroscopy of a heteroaromatic donor-acceptor-?-conjugated 2,2?-bipyridine dye (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic Structure and Reactivity of Isomeric Oxo-Mn(V) Porphyrins: Effects of Spin-State Crossing and pKa Modulation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• DFT Investigations of Formic Acid Adsorption on Single-Wall TiO2 Nanotubes: Effect of the Surface Curvature (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Quantum Chemical Evaluation of Protein Control over Heme Ligation: CO/O2 discrimination in Myoglobin (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Time-dependent DFT investigations of dye-sensitized TiO2 nanoparticles (Articolo in rivista) (Prodotto della ricerca)
• Synthesis, Characterization and DFT-TDDFT Computational Study of a Ruthenium Complex Containing a Functionalized Tetradentate Ligand (Articolo in rivista) (Prodotto della ricerca)
• Efficient blue light-emitting diodes based on a classical push pull architecture molecule 4,4-di-(2-(2,5-dimethoxyphenyl)ethenyl)-2,2-bipyridine (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Efficient Green-Blue-Light-Emitting Cationic Iridium Complex for Light Emitting Electrochemical Cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Terpyridine Zn(II), Ru(II), and Ir(III) complexes: the relevant role of the nature of the metal ion and of the ancillary ligands on the second-order nonlinear response of terpyridines carrying electron donor or electron acceptor groups (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Photophysical properties of [Ru(phen)2(dppz)]2+ intercalated into DNA: A theoretical study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The unexpected similar second order NLO response for nearly planar and largely twisted push-pull stilbazole chromophores: an EFISH and theoretical TD-DFT evidence (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic and Optical Properties of the Spiro-MeOTAD Hole Conductor in Its Neutral and Oxidized Forms: A DFT/TDDFT Investigation (Articolo in rivista) (Prodotto della ricerca)
• Ab initio molecular dynamics simulations of organometallic reactivity (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• DFT Investigation of Ligand-Based Reduction of CO2 to CO on an Anionic Niobium Nitride Complex: Reaction Mechanism and Role of the Na+ Counterion (Articolo in rivista) (Prodotto della ricerca)
• Electronic transitions involved in the absorption spectrum and the dual luminescence of the tetranuclear cubane [Cu4I4(pyridine)4] cluster: a DFT/TDDFT investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ab Initio Molecular Dynamics Simulations of Elimination Reactions in Water Solution: Exploring the Borderline Region between the E1cb and E2 Reaction Mechanisms (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Penning ionization of N2O molecules by He*(23,1S) and Ne*(3P2,0) metastable atoms: a crossed beam study (Articolo in rivista) (Prodotto della ricerca)
• Photophysical and Electrochemical Properties of Thiophene-Based 2-Arylpyridines (Articolo in rivista) (Prodotto della ricerca)
• Computational modelling of TiO2 surfaces sensitized by organic dyes with different anchoring groups: adsorption modes, electronic structure and implication for electron injection/recombination (Articolo in rivista) (Prodotto della ricerca)
• First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications (Articolo in rivista) (Prodotto della ricerca)
• Time-Dependent study of [Fe(CN)6]4 sensitization of TiO2 nanoparticles (Articolo in rivista) (Prodotto della ricerca)
• Influence of Donor Groups of Organic D-pi-A Dyes on Open-Circuit Voltage in Solid-State Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• Bis-Donor-Bis-Acceptor Tribranched Organic Sensitizers for Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• ZnII-porphyrinates meso and ?-substituted for DSSCs (Comunicazione a convegno) (Prodotto della ricerca)
• Organic Dyes Containing A Triple Bond Spacer for Dye Sensitized Solar Cells: A Combined Experimental and Theoretical Investigation (Articolo in rivista) (Prodotto della ricerca)
• Solvent Effects on the Adsorption Geometry and Electronic Structure of Dye-Sensitized TiO2 : A First-Principles Investigation (Articolo in rivista) (Prodotto della ricerca)
• Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Computational Investigation of Dye-Iodine Interactions in Organic Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• 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 (Articolo in rivista) (Prodotto della ricerca)
• Photophysical properties of [Ru(phen)2(dppz)2+ intercalated into DNA: An integrated Car-Parrinello and TDDFT study (Articolo in rivista) (Prodotto della ricerca)
• Solvent Effects on the UV (n -> ?*) and NMR (13C and 17O) Spectra of Acetone in Aqueous Solution. An Integrated Car-Parrinello and DFT/PCM Approach (Articolo in rivista) (Prodotto della ricerca)
• Intramolecular coupling of eta2-Iminoacyls on Zr-di-aryloxides and -calix[4]arenes: A revised mechanism by DFT calculations and Car-Parrinello molecular dynamics simulations (Articolo in rivista) (Prodotto della ricerca)
• A Combined Computational and Experimental Study of Polynuclear Ru-TPPZ Complexes: Insight into the Electronic and Optical Properties of Coordination Polymers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Tuning the Photoinduced O2-Evolving Reactivity of Mn4O47+, Mn4O46+, and Mn4O3(OH)6+ Manganese-Oxo Cubane Complexes (Articolo in rivista) (Prodotto della ricerca)
• First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bio-inorganic systems (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Joint electrical, photophysical and computational studies on D-pi-A dye sensitized solar cells: the impacts of dithiophene rigidification (Articolo in rivista) (Prodotto della ricerca)
• Penning ionization of N2O molecules by He*(23,1S) and Ne*(3P(2,0)) metastable atoms: theoretical considerations about the intermolecular interactions (Articolo in rivista) (Prodotto della ricerca)
• Computational Investigations on Organic Sensitizers for Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• New [(D-terpyridine)-Ru-(D or A-terpyridine)][4-EtPhCO2]2 complexes (D = electron donor group; A = electron acceptor group) as active second-order non linear optical chromophores (Articolo in rivista) (Prodotto della ricerca)
• Bistriphenylamine-based organic sensitizers with high molar extinction coefficients for dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• 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 (Articolo in rivista) (Prodotto della ricerca)
• pi-Core tailoring for new high performance thieno(bis)imide based n-type molecular semiconductors (Articolo in rivista) (Prodotto della ricerca)
• Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption (Articolo in rivista) (Prodotto della ricerca)
• An investigation on the second order nonlinear optical response of tris-cyclometallated Ir(III) complexes with variously substituted 2-phenylpyridines (Articolo in rivista) (Prodotto della ricerca)
• Adsorption of organic dyes on TiO2 surfaces in dye-sensitized solar cells: interplay of theory and experiment (Articolo in rivista) (Prodotto della ricerca)
• Energy levels, charge injection, charge recombination and dye regeneration dynamics for donor-acceptor ?-conjugated organic dyes in mesoscopic TiO2 sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• Computational Modeling of Stark Effects in Organic Dye-Sensitized TiO2 Heterointerfaces (Articolo in rivista) (Prodotto della ricerca)
• Panchromatic ruthenium sensitizer based on electron-rich heteroarylvinylene ?-conjugated quaterpyridine for dye-sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• Coumarin dyes containing low-band-gap chromophores for dye-sensitised solar cells (Articolo in rivista) (Prodotto della ricerca)
• A combined molecular dynamics and computational spectroscopy study of a dye-sensitized solar cell (Articolo in rivista) (Prodotto della ricerca)
• Oligothiophenes nano-organised on a cyclotetrasiloxane scaffold as a model of a silica-bound monolayer: evidence for intramolecular excimer formation (Articolo in rivista) (Prodotto della ricerca)
• Metal-free benzodithiophene-based photosensitizers for manufacturing solar cells (Brevetto) (Prodotto della ricerca)
• DFT/TDDFT investigation of the stepwise deprotonation in tetracycline: pKa assignment and UV-vis spectroscopy (Articolo in rivista) (Prodotto della ricerca)
• Computational Spectroscopy Characterization of the Species Involved in Dye Oxidation and Regeneration Processes in Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• A computational approach to the electronic and optical properties of Ru(II) and Ir(III) polypyridyl complexes: Applications to DSC, OLED and NLO (Articolo in rivista) (Prodotto della ricerca)
• Organic dyes incorporating low-band-gap chromophores based on ?-extended benzothiadiazole for dye-sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• A vinylene-linked benzo[1,2-b:4,5-b']dithiophene-2,1,3-benzothiadiazole low-bandgap polymer (Articolo in rivista) (Prodotto della ricerca)
• Selective TDDFT with automatic removal of ghost transitions: application to a perylene-dye-sensitized solar cell model (Articolo in rivista) (Prodotto della ricerca)
• Porphyrin sensitizer solar cell: a comparison with meso disubstituted push-pull and ?-pyrrolic ZnII-porphyrinates (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
• Graphene-organic hybrids as processable, tunable platforms for pH-dependent photoemission, obtained by a new modular approach (Articolo in rivista) (Prodotto della ricerca)
• Acid-base properties of the N3 ruthenium(II) solar cell sensitizer: a combined experimental and computational analysis (Articolo in rivista) (Prodotto della ricerca)
• MAPbI3-xClx Mixed Halide Perovskite for Hybrid Solar Cells: the Role of Chloride as Dopant on the Transport and Structural Properties (Comunicazione a convegno) (Prodotto della ricerca)
• Computational modeling of single-versus double-anchoring modes in di-branched organic sensitizers on TiO2 surfaces: structural and electronic properties (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• First-Principles Computational Modeling of Fluorescence Resonance Energy Transfer in Co-Sensitized Dye Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• A first-principles study of II-VI (II = Zn; VI = O, S, Se, Te) semiconductor nanostructures (Articolo in rivista) (Prodotto della ricerca)
• Absorption Spectra and Excited State Energy Levels of the N719 Dye on TiO2 in Dye-Sensitized Solar Cell Models (Articolo in rivista) (Prodotto della ricerca)
• Pyridine-N-oxide 2-carboxylic acid: An acceptor group for organic sensitizers with enhanced anchoring stability in dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• pH-Sensitive Bis(2,2':6',2\"-terpyridine)ruthenium(II) Complexes - A DFT/TDDFT Investigation of Their Spectroscopic Properties (Articolo in rivista) (Prodotto della ricerca)
• Stark Effect in Perovskite/TiO2 Solar Cells: Evidence of Local Interfacial Order (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Composti fotosensibilizzanti \"metal-free\" (Brevetto) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1601)
• Time-dependent density functional theory modeling of spin-orbit coupling in ruthenium and osmium solar cell sensitizers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Titanium dioxide nanomaterials for photovoltaic applications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Effect of sensitizer structure and TiO2 protonation on charge generation in dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ab Initio Determination of Ground and Excited State Oxidation Potentials of Organic Chromophores for Dye-Sensitized Solar Cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin-Orbit Coupling and Octahedra Tilting (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Supramolecular Interactions of Chenodeoxycholic Acid Increase the Efficiency of Dye-Sensitized Solar Cells Based on a Cobalt Electrolyte (Articolo in rivista) (Prodotto della ricerca)
• Effect of molecular fluctuations on hole diffusion within dye monolayers (Articolo in rivista) (Prodotto della ricerca)
• Charge-displacement analysis for excited states (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Dynamical Density Functional Study of Acetylene to Vinylidene Isomerization in (Cp)(CO)2Mn(HCCH) (Articolo in rivista) (Prodotto della ricerca)
• DFT/TDDFT Study of the Adsorption of N3 and N719 Dyes on ZnO(101?0) Surfaces (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Triphenylamine-functionalized corrole sensitizers for solar-cell applications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Dynamical Density Functional Study of the Multistep CO Insertion into Zirconium-Carbon Bonds Anchored to a Calix[4]arene Moiety (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Interplay of Orientational Order and Electronic Structure in Methylammonium Lead Iodide: Implications for Solar Cell Operation (Articolo in rivista) (Prodotto della ricerca)
• Oxidative addition of SiH4 to Pt(PH3)2: a dynamical density functional study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Modeling materials and processes in hybrid/organic photovoltaics: From dye-sensitized to perovskite solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Assessment of new gem-silanediols as suitable sensitizers for dye-sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• NOVEL LIGANDS FOR SENSITIZING DYES OF DYE-SENSITIZED SOLAR CELLS (Brevetto) (Brevetto)
• Elusive presence of chloride in mixed halide perovskite solar cells (Articolo in rivista) (Prodotto della ricerca)
• A plane wave implementation of the polarizable continuum model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Density Functional Study of CO Insertion into the Metal-Alkyl Bond in Bis(cyclopentadienyl)-Zr-(CH3)2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Corrole dyes for dye-sensitized solar cells: The crucial role of the dye/semiconductor energy level alignment (Articolo in rivista) (Prodotto della ricerca)
• Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials (Articolo in rivista) (Prodotto della ricerca)
• Unexpectedly high second-order nonlinear optical properties of simple Ru and Pt alkynyl complexes as an analytical springboard for NLO-active polymer films (Articolo in rivista) (Prodotto della ricerca)
• Extremely Slow Photoconductivity Response of CH3NH3PbI3 Perovskites Suggesting Structural Changes under Working Conditions (Articolo in rivista) (Prodotto della ricerca)
• Thiocyanate-free ruthenium(II) sensitizers for dye-sensitized solar cells based on the cobalt redox couple (Articolo in rivista) (Prodotto della ricerca)
• First-principles investigation of the TiO2/organohalide perovskites interface: The role of interfacial chlorine (Articolo in rivista) (Prodotto della ricerca)
• Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States (Articolo in rivista) (Prodotto della ricerca)

Coautore

• CINZIA GIANNINI (Persona)
• CHIARA BOTTA (Persona)
• ALESSANDRO MORDINI (Persona)
• SILVIO QUICI (Unità di personale interno)
• MASSIMO CALAMANTE (Persona)
• MICHELE MUCCINI (Unità di personale interno)
• ALESSANDRA ALBERTI (Persona)
• VIVIANA BIONDO (Persona)
• STEFANO BARONI (Persona)
• MAURIZIO PERUZZINI (Unità di personale interno)
• WOJCIECH MROZ (Persona)
• GIUSEPPE VITILLARO (Unità di personale interno)
• ALESSIO ORBELLI BIROLI (Persona)
• Giuliano Malloci (Persona)
• GIANNA REGINATO (Unità di personale interno)
• MASSIMO GAZZANO (Unità di personale interno)
• LUCA ORTOLANI (Unità di personale interno)
• MARIACHIARA PASTORE (Unità di personale esterno)
• DENIS GENTILI (Persona)
• Maria Grazia Lobello (Unità di personale esterno)
• ALBERTO BOSSI (Persona)
• MIRKO SERI (Persona)
• EMANUELE TREOSSI (Unità di personale esterno)
• FRANCESCO MERCURI (Persona)
• MICHELE MANCA (Persona)
• TULLO BESAGNI (Persona)
• LAURA FAVARETTO (Persona)
• RALPH GEBAUER (Persona)
• Giacomo Giorgi (Unità di personale esterno)
• LEONARDO BELPASSI (Persona)
• ALBERTO ZANELLI (Unità di personale interno)
• MARGHERITA DURSO (Persona)
• MARCO CAVAZZINI (Persona)
• VINCENZO PALERMO (Persona)
• STEFANO TOFFANIN (Persona)
• Paolo Fedeli (Unità di personale esterno)
• FRANCESCO TARANTELLI (Unità di personale esterno)
• RALPH GEBAUER (Persona)
• ROBERTO MOSCA (Persona)
• GIANLUCA CALESTANI (Persona)
• CLARA BALDOLI (Persona)
• Giuseppe Ciccarella (Persona)
• ALESSANDRO MATTONI (Persona)
• AURORA RIZZO (Persona)
• GIUSEPPE GIGLI (Unità di personale esterno)
• ANDREA VITTADINI (Persona)
• Yingcen Guo (Unità di personale esterno)
• PATRIZIA FERRO (Persona)
• VALENTINA CALABRESE (Unità di personale esterno)
• Silvia COLELLA (Persona)
• GIAMPIERO RUANI (Persona)
• MASSIMO ZAMBIANCHI (Unità di personale interno)
• FRANCESCA NUNZI (Unità di personale esterno)
• SIMONA RIZZO (Unità di personale interno)
• ROBERTO GIANNUZZI (Persona)
• Enrico Ronca (Unità di personale esterno)
• EDOARDO MOSCONI (Unità di personale esterno)
• MANUELA MELUCCI (Unità di personale interno)
• GIOVANNA PELLEGRINO (Unità di personale interno)
• TULLIO MARIA ENRICO PILATI (Unità di personale interno)
• FABIO DELLA SALA (Unità di personale interno)
• GIULIANO GIAMBASTIANI (Unità di personale interno)
• VITTORIO MORANDI (Persona)
• LEONARDO BELPASSI (Persona)
• DENIS GENTILI (Unità di personale interno)
• ANTONIO SGAMELLOTTI (Persona)
• claudia dragonetti (Unità di personale esterno)
• Anna Amat Alberti (Unità di personale esterno)
• DOMINIQUE MARIE ROBERTO (Persona)
• Chiara Anselmi (Unità di personale esterno)
• PIETRO TRALDI (Unità di personale interno)
• ILSE GERT MANET (Persona)
• ALESSANDRO PONTI (Persona)
• LORENZO ZANI (Unità di personale interno)
• Antonio Maria Cinti (Persona)
• ZHENYUAN XIA (Unità di personale esterno)
• MADDALENA PIZZOTTI (Persona)
• francesca TESSORE (Persona)
• LIDIA ARMELAO (Persona)
• MASSIMILIANO CAVALLINI (Persona)
• RAFFAELLA CAPELLI (Unità di personale interno)
• WOUTER WILLEM ADRIAAN KOOPMAN (Persona)
• ANDREA LISTORTI (Persona)
• SIMONA FANTACCI (Persona)
• ELENA CARIATI (Unità di personale interno)

Responsabile di

• Design, sintesi e test di molecole e materiali per celle solari fotosensibilizzate (PM.P04.012) (Commessa)

Nome

• FILIPPO (literal)

Cognome

• DE ANGELIS (literal)

Afferisce a

• Institute of molecular science and technologies (ISTM) (Istituto)

Ha pubblicazioni con

• ALESSANDRO PONTI (Persona)
• SIMONA FANTACCI (Persona)
• Anna Amat Alberti (Unità di personale esterno)
• VINCENZO BARONE (Unità di personale interno)
• FRANCESCO MERCURI (Persona)
• PIETRO TRALDI (Unità di personale interno)
• MARCO CAVAZZINI (Persona)
• FRANCESCO TARANTELLI (Unità di personale esterno)
• SILVIO QUICI (Unità di personale interno)
• DOMINIQUE MARIE ROBERTO (Persona)
• ANTONIO SGAMELLOTTI (Persona)

Incoming links:

Ha afferente

• Institute of molecular science and technologies (ISTM) (Istituto)

Coautore

• MARCO CAVAZZINI (Persona)
• VINCENZO PALERMO (Persona)
• STEFANO TOFFANIN (Persona)
• ROBERTO MOSCA (Persona)
• ANDREA VITTADINI (Persona)
• PATRIZIA FERRO (Persona)
• TULLIO MARIA ENRICO PILATI (Unità di personale interno)
• SILVIO QUICI (Unità di personale interno)
• GIULIANO GIAMBASTIANI (Unità di personale interno)
• TULLO BESAGNI (Persona)
• GIUSEPPE VITILLARO (Unità di personale interno)
• SIMONA RIZZO (Unità di personale interno)
• ALESSANDRO MATTONI (Persona)
• AURORA RIZZO (Persona)
• CINZIA GIANNINI (Persona)
• CHIARA BOTTA (Persona)
• LIDIA ARMELAO (Persona)
• MASSIMILIANO CAVALLINI (Persona)
• MICHELE MUCCINI (Unità di personale interno)
• GIANNA REGINATO (Unità di personale interno)
• CLARA BALDOLI (Persona)
• MAURIZIO PERUZZINI (Unità di personale interno)
• ALESSANDRO MORDINI (Persona)
• FRANCESCO MERCURI (Persona)
• LAURA FAVARETTO (Persona)
• ALESSANDRA ALBERTI (Persona)
• MASSIMO ZAMBIANCHI (Unità di personale interno)
• VITTORIO MORANDI (Persona)
• FABIO DELLA SALA (Unità di personale interno)
• ILSE GERT MANET (Persona)
• ALESSANDRO PONTI (Persona)
• SIMONA FANTACCI (Persona)
• MASSIMO GAZZANO (Unità di personale interno)
• PIETRO TRALDI (Unità di personale interno)
• MANUELA MELUCCI (Unità di personale interno)
• ALBERTO ZANELLI (Unità di personale interno)
• Paolo Fedeli (Unità di personale esterno)
• ANTONIO SGAMELLOTTI (Persona)
• DOMINIQUE MARIE ROBERTO (Persona)
• LEONARDO BELPASSI (Persona)
• ZHENYUAN XIA (Unità di personale esterno)
• Silvia COLELLA (Persona)
• Enrico Ronca (Unità di personale esterno)
• EDOARDO MOSCONI (Unità di personale esterno)
• RALPH GEBAUER (Persona)
• ROBERTO GIANNUZZI (Persona)
• claudia dragonetti (Unità di personale esterno)
• Anna Amat Alberti (Unità di personale esterno)
• Chiara Anselmi (Unità di personale esterno)
• ANDREA LISTORTI (Persona)
• STEFANO BARONI (Persona)
• Giuliano Malloci (Persona)
• VALENTINA CALABRESE (Unità di personale esterno)
• GIANLUCA CALESTANI (Persona)
• Maria Grazia Lobello (Unità di personale esterno)
• MARIACHIARA PASTORE (Unità di personale esterno)
• EMANUELE TREOSSI (Unità di personale esterno)
• WOJCIECH MROZ (Persona)
• FRANCESCA NUNZI (Unità di personale esterno)
• FRANCESCO TARANTELLI (Unità di personale esterno)
• DENIS GENTILI (Persona)
• Antonio Maria Cinti (Persona)
• MADDALENA PIZZOTTI (Persona)
• francesca TESSORE (Persona)
• GIUSEPPE GIGLI (Unità di personale esterno)
• Yingcen Guo (Unità di personale esterno)
• http://www.cnr.it/ontology/cnr/individuo/unitaDiPersonaleEsterno/ID23162
• Giacomo Giorgi (Unità di personale esterno)
• http://www.cnr.it/ontology/cnr/individuo/unitaDiPersonaleEsterno/ID12686
• MIRKO SERI (Persona)
• VIVIANA BIONDO (Persona)
• RALPH GEBAUER (Persona)
• Giuseppe Ciccarella (Persona)
• WOUTER WILLEM ADRIAAN KOOPMAN (Persona)
• http://www.cnr.it/ontology/cnr/individuo/unitaDiPersonaleEsterno/ID23655
• MASSIMO CALAMANTE (Persona)
• MICHELE MANCA (Persona)
• LUCA ORTOLANI (Unità di personale interno)
• ALBERTO BOSSI (Persona)
• LEONARDO BELPASSI (Persona)
• ELENA CARIATI (Unità di personale interno)
• RAFFAELLA CAPELLI (Unità di personale interno)
• ALESSIO ORBELLI BIROLI (Persona)
• LORENZO ZANI (Unità di personale interno)
• GIOVANNA PELLEGRINO (Unità di personale interno)
• DENIS GENTILI (Unità di personale interno)
• GIAMPIERO RUANI (Persona)
• MARGHERITA DURSO (Persona)
• http://www.cnr.it/ontology/cnr/individuo/unitaDiPersonaleEsterno/ID22983
• http://www.cnr.it/ontology/cnr/individuo/unitaDiPersonaleEsterno/ID23042

Ha pubblicazioni con

• MARCO CAVAZZINI (Persona)
• SILVIO QUICI (Unità di personale interno)
• FRANCESCO MERCURI (Persona)
• ALESSANDRO PONTI (Persona)
• SIMONA FANTACCI (Persona)
• PIETRO TRALDI (Unità di personale interno)
• ANTONIO SGAMELLOTTI (Persona)
• DOMINIQUE MARIE ROBERTO (Persona)
• Anna Amat Alberti (Unità di personale esterno)
• FRANCESCO TARANTELLI (Unità di personale esterno)
• VINCENZO BARONE (Unità di personale interno)

Responsabile

• Design, sintesi e test di molecole e materiali per celle solari fotosensibilizzate (PM.P04.012) (Commessa)

Partecipazione di

• Partecipazione a Commessa "Modellistica, funzionalizzazione e proprietà elettroniche ed ottiche di sistemi molecolari, materiali ed interfacce superficiali" (PM.P07.003) di DOTT. FILIPPO DE ANGELIS nell'anno 2008 (Partecipazione a commessa)
• Partecipazione a Commessa "Modellistica, funzionalizzazione e proprietà elettroniche ed ottiche di sistemi molecolari, materiali ed interfacce superficiali" (PM.P07.003) di DOTT. FILIPPO DE ANGELIS nell'anno 2006 (Partecipazione a commessa)
• Partecipazione a Commessa "Modellistica, funzionalizzazione e proprietà elettroniche ed ottiche di sistemi molecolari, materiali ed interfacce superficiali" (PM.P07.003) di DOTT. FILIPPO DE ANGELIS nell'anno 2007 (Partecipazione a commessa)

Gestore

• Design e test di sensibilizzatori e materiali per celle solari fotosensibilizzate (PM.P04.012.001) (Modulo)
• Proprietà ottiche lineari e non-lineari di materiali nanostrutturati (PM.P07.003.002) (Modulo)
• EFOR - ISTM 079.002 (2) (MD.P01.015.016) (Modulo)
• http://www.cnr.it/ontology/cnr/individuo/modulo/ID20131

Rapporto con persona

• Employment relationship with CNR of DOTT. FILIPPO DE ANGELIS (Rapporto con CNR)

Autore CNR

• A Density Functional Study on the Pt(0)-Catalysed Hydrosilylation of Ethylene (Articolo in rivista) (Prodotto della ricerca)
• Efficient blue light-emitting diodes based on a classical push pull architecture molecule 4,4-di-(2-(2,5-dimethoxyphenyl)ethenyl)-2,2-bipyridine (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Time-dependent DFT investigations of dye-sensitized TiO2 nanoparticles (Articolo in rivista) (Prodotto della ricerca)
• Efficient Green-Blue-Light-Emitting Cationic Iridium Complex for Light Emitting Electrochemical Cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Penning ionization of N2O molecules by He*(23,1S) and Ne*(3P2,0) metastable atoms: a crossed beam study (Articolo in rivista) (Prodotto della ricerca)
• 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 (Articolo in rivista) (Prodotto della ricerca)
• 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 (Articolo in rivista) (Prodotto della ricerca)
• Coordination and haptotropic rearrangement of Cr(CO)3 on (n,0) nanotube sidewalls: a dynamical density functional study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Full Quantum Mechanical Investigation of the Unimolecular versus Bimolecular Acetylene to Vinylidene Rearrangement in the Prototype trans-Cl-Rh(Pi-Pr3)2 Complex (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A high molar extinction coefficient charge transfer sensitizer and its application in dye-sensitized solar cell (Articolo in rivista) (Prodotto della ricerca)
• Synthesis, characterization, and DFT/TD-DFT calculations of highly phosphorescent blue light-emitting anionic iridium complexes (Articolo in rivista) (Prodotto della ricerca)
• Fluorinated beta-Diketonate Diglyme Lanthanide Complexes as New Second-Order Nonlinear Optical Chromophores: The Role of f Electrons in the Dipolar and Octupolar Contribution to Quadratic Hyperpolarizability (Articolo in rivista) (Prodotto della ricerca)
• Aggregation of Organic Dyes on TiO2 in Dye-Sensitized Solar Cells. Models: An Ab Initio Investigation (Articolo in rivista) (Prodotto della ricerca)
• A Joint Experimental and Theoretical Investigation on Nonlinear Optical (NLO) Properties of a New Class of Push-Pull Spirobifluorene Compounds (Articolo in rivista) (Prodotto della ricerca)
• A dynamic density functional study of the stepwise migratory insertion of isocyanides into zirconium-carbon bonds anchored to a calix[4]arene moiety (Articolo in rivista) (Prodotto della ricerca)
• Four- and Five-Coordinate CO Insertion in the Copolymerization of Carbon Monoxide and Olefins Catalyzed by Diphosphine Nickel(II) Complexes: A Dynamical Density Functional Study (Articolo in rivista) (Prodotto della ricerca)
• Absorption spectrum and solvatochromism of the [Ru(4,4 '-COOH-2,2 '-bpy)(2)(NCS)(2)] (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Role of ligand bending in the photodissociation of O-2 vs CO-heme: A time-dependent density functional study. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Evidence of a borderline region between E1cb and E2 elimination reaction mechanisms: a combined experimental and theoretical study of systems activated by the pyridine ring (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Synthesis, Characterization and DFT-TDDFT Computational Study of a Ruthenium Complex Containing a Functionalized Tetradentate Ligand (Articolo in rivista) (Prodotto della ricerca)
• Ab initio molecular dynamics simulations of organometallic reactivity (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic transitions involved in the absorption spectrum and the dual luminescence of the tetranuclear cubane [Cu4I4(pyridine)4] cluster: a DFT/TDDFT investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ab Initio Molecular Dynamics Simulations of Elimination Reactions in Water Solution: Exploring the Borderline Region between the E1cb and E2 Reaction Mechanisms (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Photophysical properties of [Ru(phen)2(dppz)]2+ intercalated into DNA: A theoretical study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Tuning the Photoinduced O2-Evolving Reactivity of Mn4O47+, Mn4O46+, and Mn4O3(OH)6+ Manganese-Oxo Cubane Complexes (Articolo in rivista) (Prodotto della ricerca)
• Penning ionization of N2O molecules by He*(23,1S) and Ne*(3P(2,0)) metastable atoms: theoretical considerations about the intermolecular interactions (Articolo in rivista) (Prodotto della ricerca)
• Solvent Effects on the UV (n -> ?*) and NMR (13C and 17O) Spectra of Acetone in Aqueous Solution. An Integrated Car-Parrinello and DFT/PCM Approach (Articolo in rivista) (Prodotto della ricerca)
• Intramolecular coupling of eta2-Iminoacyls on Zr-di-aryloxides and -calix[4]arenes: A revised mechanism by DFT calculations and Car-Parrinello molecular dynamics simulations (Articolo in rivista) (Prodotto della ricerca)
• Photophysical properties of [Ru(phen)2(dppz)2+ intercalated into DNA: An integrated Car-Parrinello and TDDFT study (Articolo in rivista) (Prodotto della ricerca)
• Acetylene to vinylidene rearrangements on electron rich d6 metal centers: A Density Functional study (Articolo in rivista) (Prodotto della ricerca)
• A TDDFT Study of the Ruthenium(II) Polyazaaromatic Complex [Ru(dppz)(phen)2]2+ in solution (Articolo in rivista) (Prodotto della ricerca)
• A theoretical investigation of the Chalk-Harrod and modified Chalk-Harrod mechanisms involved in hybrid integrated circuit building (Articolo in rivista) (Prodotto della ricerca)
• Calculations of Near-Edge X-ray Absorption Fine Structure at Finite Temperatures: Spectral Signatures of Hydrogen Bond Breaking in Liquid Water (Articolo in rivista) (Prodotto della ricerca)
• Time-dependent and coupled-perturbed DFT and HF investigations on the absorption spectrum and non-linear optical properties of push-pull M(II)-porphyrin complexes (M = Zn, Cu, Ni) (Articolo in rivista) (Prodotto della ricerca)
• Cyclometallated iridium(III) complexes with susbtituted 1,10-phenanthrolines as a new class transparent highly NLO-active organometallic second-order NLO-phores with excellent transparency with respect to second harmonic emission (Articolo in rivista) (Prodotto della ricerca)
• Efficient Far Red Sensitization of Nanocrystalline TiO2 Films by an Unsymmetrical Squaraine Dye (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Theoretical investigations of the effects of J-aggregation on the linear and nonlinear optical properties of E-4-(4-dimethylaminostyryl)-1-methylpyridinium [DAMS(+)] (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Direct vs. indirect injection mechanisms in perylene dye-sensitized solar cells: A DFT/TDDFT investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• DFT studies of beta-elimination reactions in water solution with different bases: Theory vs experiment (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Highly stable 7-N,N-dibutylamino-2-azaphenanthrene and 8-N,N-dibutylamino-2-azachrysene as a new class of second order NLO-active chromophores. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cyclometalated Ir-III Complexes with Substituted 1,10-Phenanthrolines: A New Class of Efficient Cationic Organometallic Second-Order NLO Chromophores (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The Migratory Insertion of Carbon Monoxide and Methyl Isocyanide into Zirconium-Carbon and Titanium-Carbon Bonds Anchored to a Calix[4]Arene Moiety: A Dynamical Density Functional Study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Mechanism of the Initial Conformational Transition of a Photomodulable Peptide (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A time-dependent density functional theory investigation on the nature of the electronic transitions involved in the nonlinear optical response of [Ru(CF3CO2)3T] (T = 4'-(C6H4-p-NBu2)-2,2':6',2''-terpyridine (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic Structure and Reactivity of Isomeric Oxo-Mn(V) Porphyrins: Effects of Spin-State Crossing and pKa Modulation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Molecular Engineering of Organic Sensitizers for Solar Cell Applications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Interplay of Stereoelectronic and Enviromental Effects in Tuning the Structural and Magnetic Properties of a Prototypical Spin Probe: Further Insights from a First Principle Dynamical Approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Quantum Chemical Evaluation of Protein Control over Heme Ligation: CO/O2 discrimination in Myoglobin (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The unexpected similar second order NLO response for nearly planar and largely twisted push-pull stilbazole chromophores: an EFISH and theoretical TD-DFT evidence (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Terpyridine Zn(II), Ru(II), and Ir(III) complexes: the relevant role of the nature of the metal ion and of the ancillary ligands on the second-order nonlinear response of terpyridines carrying electron donor or electron acceptor groups (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Time-Dependent study of [Fe(CN)6]4 sensitization of TiO2 nanoparticles (Articolo in rivista) (Prodotto della ricerca)
• A Combined Computational and Experimental Study of Polynuclear Ru-TPPZ Complexes: Insight into the Electronic and Optical Properties of Coordination Polymers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bio-inorganic systems (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Theoretical investigation of the structural and electronic properties of luteolin, apigenin and their deprotonated species (Articolo in rivista) (Prodotto della ricerca)
• The Role of Substituents on Functionalized 1,10-Phenanthroline in Controlling the Emission Properties of Cationic Iridium(III) Complexes of Interest for Electroluminescent Devices (Articolo in rivista) (Prodotto della ricerca)
• Time-Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO2 Nanoparticles: The Role of Sensitizer Protonation (Articolo in rivista) (Prodotto della ricerca)
• Influence of the sensitizer adsorption mode on the open-circiut potential in Dye-sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• Controlling phosphorescence color and quantum yields in cationic iridium complexes: A combined experimental and theoretical study (Articolo in rivista) (Prodotto della ricerca)
• An integrated Computational Tool for the Study of the Optical Properties of Nanoscale Devices: Application to Solar Cells and Molecular Wires (Articolo in rivista) (Prodotto della ricerca)
• Heteroaromatic Donor-Acceptor pi-Conjugated 2,2 '-Bipyridines (Articolo in rivista) (Prodotto della ricerca)
• Electron-rich heteroaromatic conjugated bipyridine based ruthenium sensitizer for efficient dye-sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• Alignment of the dye's molecular levels with the TiO2 band edges in dye-sensitized solar cells: a DFT-TDDFT study (Articolo in rivista) (Prodotto della ricerca)
• Acid-base chemistry of luteolin and its methyl-ether derivatives: A DFT and ab initio investigation (Articolo in rivista) (Prodotto della ricerca)
• The role of 5-R-1, 10-phenanthroline (R = CH3, NO2) on the emission properties and second-order NLO response of cationic Ir(III) organometallic chromophores (Articolo in rivista) (Prodotto della ricerca)
• A DFT investigation of base-catalyzed beta-elimination reactions in water solution for systems activated by the pyridine ring: Theory vs. experiment (Articolo in rivista) (Prodotto della ricerca)
• Molecular engineering of organic sensitizers for dye-sensitized solar cell applications (Articolo in rivista) (Prodotto della ricerca)
• A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• An inconvenient influence of iridium(III) isomer on OLED efficiency. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• First-Principles Modeling of the Adsorption Geometry and Electronic Structure of Ru(II) Dyes on Extended TiO2 Substrates for Dye-Sensitized Solar Cell Applications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Luminescent cyclometallated Ir(III) and Pt(II) complexes with beta-diketonate ligands as highly active second-order NLO chromophores (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Optical properties of ZnO nanostructures: a hybrid DFT/TDDFT investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A multitechnique physicochemical investigation of various factors controlling the photoaction spectra and of some aspects of the electron transfer for a series of push-pull Zn(II) porphyrins acting as dyes in DSSCs (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Push-pull ZnII-porphyrin, meso-substituted with a benzodithiophene spacer, as promising sensitizer in Dye-sensitized solar cell (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
• Combined computational and experimental study of the electronic structure and optical absorption spectra of poli-nuclear Ru-TPPZ complexes: Insights into the design of photoactive Ru-based polymers. (Comunicazione a convegno) (Prodotto della ricerca)
• Reaction Pathways of complex organometallic and bio-inorganic systems: new insights from ab initio molecular dynamics simulations (Comunicazione a convegno) (Prodotto della ricerca)
• Oxygen release from a (Mn4O4)6+ cubane core: a dynamical density functional study (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
• Reduction of oxomanganese(V) porphyrins by bromide ions: A DFT study. (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
• Studio delle proprieta' elettroniche e di legame di eme-proteine mediante metodi DFT e TD-DFT (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
• Theoretical analysis on mechanisms implied in hybrid integrated circuit building (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
• Interactions of Fe atoms with single wall carbon nanotubes (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
• A photoelectrochemical investigation of push-pull Zn(II) porphyrins as potential photosensitizers for dye-sensitized solar cells (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
• New Push-pull Zn(II) porphyrins as potential photosensitizers for DSSC (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
• Zn(II) porphyrinic photosensitizer for DSSC (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
• Fotosensibilizzatori porfirinici push-pull per celle solari DSSC (Brevetto) (Brevetto)
• Composti fotosensibilizzanti \"metal-free\" (Brevetto) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1601)
• Metal-Free Benzodithiophene-Containing Organic Dyes for Dye-Sensitized Solar Cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• ZnII-porphyrinates meso and ?-substituted for DSSCs (Comunicazione a convegno) (Prodotto della ricerca)
• Computational modelling of TiO2 surfaces sensitized by organic dyes with different anchoring groups: adsorption modes, electronic structure and implication for electron injection/recombination (Articolo in rivista) (Prodotto della ricerca)
• Influence of Donor Groups of Organic D-pi-A Dyes on Open-Circuit Voltage in Solid-State Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• Joint electrical, photophysical and computational studies on D-pi-A dye sensitized solar cells: the impacts of dithiophene rigidification (Articolo in rivista) (Prodotto della ricerca)
• Solvent Effects on the Adsorption Geometry and Electronic Structure of Dye-Sensitized TiO2 : A First-Principles Investigation (Articolo in rivista) (Prodotto della ricerca)
• Computational Investigation of Dye-Iodine Interactions in Organic Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• Bistriphenylamine-based organic sensitizers with high molar extinction coefficients for dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Computational Investigations on Organic Sensitizers for Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• New [(D-terpyridine)-Ru-(D or A-terpyridine)][4-EtPhCO2]2 complexes (D = electron donor group; A = electron acceptor group) as active second-order non linear optical chromophores (Articolo in rivista) (Prodotto della ricerca)
• An investigation on the second order nonlinear optical response of tris-cyclometallated Ir(III) complexes with variously substituted 2-phenylpyridines (Articolo in rivista) (Prodotto della ricerca)
• Adsorption of organic dyes on TiO2 surfaces in dye-sensitized solar cells: interplay of theory and experiment (Articolo in rivista) (Prodotto della ricerca)
• pi-Core tailoring for new high performance thieno(bis)imide based n-type molecular semiconductors (Articolo in rivista) (Prodotto della ricerca)
• Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption (Articolo in rivista) (Prodotto della ricerca)
• Energy levels, charge injection, charge recombination and dye regeneration dynamics for donor-acceptor ?-conjugated organic dyes in mesoscopic TiO2 sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• Computational Modeling of Stark Effects in Organic Dye-Sensitized TiO2 Heterointerfaces (Articolo in rivista) (Prodotto della ricerca)
• Panchromatic ruthenium sensitizer based on electron-rich heteroarylvinylene ?-conjugated quaterpyridine for dye-sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• Coumarin dyes containing low-band-gap chromophores for dye-sensitised solar cells (Articolo in rivista) (Prodotto della ricerca)
• Computational Spectroscopy Characterization of the Species Involved in Dye Oxidation and Regeneration Processes in Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• Organic dyes incorporating low-band-gap chromophores based on ?-extended benzothiadiazole for dye-sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• A computational approach to the electronic and optical properties of Ru(II) and Ir(III) polypyridyl complexes: Applications to DSC, OLED and NLO (Articolo in rivista) (Prodotto della ricerca)
• A combined molecular dynamics and computational spectroscopy study of a dye-sensitized solar cell (Articolo in rivista) (Prodotto della ricerca)
• Modeling ZnS and ZnO Nanostructures: Structural, Electronic, and Optical Properties (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Pyridine-EDOT Heteroarylene-Vinylene Donor-Acceptor Polymers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Density Functional Study of the Reppe Carbonylation of Acetylene (Articolo in rivista) (Prodotto della ricerca)
• NOVEL LIGANDS FOR SENSITIZING DYES OF DYE-SENSITIZED SOLAR CELLS (Brevetto) (Brevetto)
• Assessment of new gem-silanediols as suitable sensitizers for dye-sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• Optoelectronic properties of (ZnO)(60) isomers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Metal-free benzodithiophene-based photosensitizers for manufacturing solar cells (Brevetto) (Prodotto della ricerca)
• A vinylene-linked benzo[1,2-b:4,5-b']dithiophene-2,1,3-benzothiadiazole low-bandgap polymer (Articolo in rivista) (Prodotto della ricerca)
• Selective TDDFT with automatic removal of ghost transitions: application to a perylene-dye-sensitized solar cell model (Articolo in rivista) (Prodotto della ricerca)
• DFT/TDDFT investigation of the stepwise deprotonation in tetracycline: pKa assignment and UV-vis spectroscopy (Articolo in rivista) (Prodotto della ricerca)
• Graphene-organic hybrids as processable, tunable platforms for pH-dependent photoemission, obtained by a new modular approach (Articolo in rivista) (Prodotto della ricerca)
• First-Principles Computational Modeling of Fluorescence Resonance Energy Transfer in Co-Sensitized Dye Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• Acid-base properties of the N3 ruthenium(II) solar cell sensitizer: a combined experimental and computational analysis (Articolo in rivista) (Prodotto della ricerca)
• A first-principles study of II-VI (II = Zn; VI = O, S, Se, Te) semiconductor nanostructures (Articolo in rivista) (Prodotto della ricerca)
• pH-Sensitive Bis(2,2':6',2\"-terpyridine)ruthenium(II) Complexes - A DFT/TDDFT Investigation of Their Spectroscopic Properties (Articolo in rivista) (Prodotto della ricerca)
• Absorption Spectra and Excited State Energy Levels of the N719 Dye on TiO2 in Dye-Sensitized Solar Cell Models (Articolo in rivista) (Prodotto della ricerca)
• Ab Initio Determination of Ground and Excited State Oxidation Potentials of Organic Chromophores for Dye-Sensitized Solar Cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Oxidative addition of SiH4 to Pt(PH3)2: a dynamical density functional study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Dynamical Density Functional Study of Acetylene to Vinylidene Isomerization in (Cp)(CO)2Mn(HCCH) (Articolo in rivista) (Prodotto della ricerca)
• Dynamical Density Functional Study of the Multistep CO Insertion into Zirconium-Carbon Bonds Anchored to a Calix[4]arene Moiety (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Density Functional Study of CO Insertion into the Metal-Alkyl Bond in Bis(cyclopentadienyl)-Zr-(CH3)2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A plane wave implementation of the polarizable continuum model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• NOVEL LIGANDS FOR SENSITIZING DYES OF DYE-SENSITIZED SOLAR CELLS (Brevetto) (Brevetto)
• Supramolecular Interactions of Chenodeoxycholic Acid Increase the Efficiency of Dye-Sensitized Solar Cells Based on a Cobalt Electrolyte (Articolo in rivista) (Prodotto della ricerca)
• Molecular Tailoring of New Thieno(bis)imide-Based Semiconductors for Single Layer Ambipolar Light Emitting Transistors (Articolo in rivista) (Prodotto della ricerca)
• Spider-like Oligothiophenes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Towards Molecular Design Rationalization in branched Multi-Thiopene Semiconductors: The 2-Thienyl-persubstituted alpha-Oligothiophenes (Articolo in rivista) (Prodotto della ricerca)
• Oligothiophenes nano-organised on a cyclotetrasiloxane scaffold as a model of a silica-bound monolayer: evidence for intramolecular excimer formation (Articolo in rivista) (Prodotto della ricerca)
• Modulating the electronic properties of asymmetric push-pull and symmetric Zn(II)-diarylporphyrinates with para substituted phenylethynyl moieties in 5,15 meso positions: a combined electrochemical and spectroscopic investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A combined electrochemical, spectroscopic and computational investigation on electronic properties of Zn(II)-diarylporphyrinates for DSC (Abstract/Poster in convegno) (Prodotto della ricerca)
• Challenges in the simulation of dye-sensitized ZnO solar cells: quantum confinement, alignment of energy levels and excited state nature at the dye/semiconductor interface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Quaterpyridine Ligands for Panchromatic Ru(II) Dye Sensitizers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Optoelectronic properties of (ZnO)60 isomers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Modeling Ruthenium-Dye-Sensitized TiO2 Surfaces Exposing the (001) or (101) Faces: A First-Principles Investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Influence of the dye molecular structure on the TiO2 conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cobalt Electrolyte/Dye Interactions in Dye-Sensitized Solar Cells: A Combined Computational and Experimental Study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cyclometalated Iridium(III) Complexes Based on Phenyl-Imidazole Ligand (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• DFT Investigations of Formic Acid Adsorption on Single-Wall TiO2 Nanotubes: Effect of the Surface Curvature (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Transient absorption spectroscopy of a heteroaromatic donor-acceptor-?-conjugated 2,2?-bipyridine dye (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Photophysical and Electrochemical Properties of Thiophene-Based 2-Arylpyridines (Articolo in rivista) (Prodotto della ricerca)
• DFT Investigation of Ligand-Based Reduction of CO2 to CO on an Anionic Niobium Nitride Complex: Reaction Mechanism and Role of the Na+ Counterion (Articolo in rivista) (Prodotto della ricerca)
• Electronic and Optical Properties of the Spiro-MeOTAD Hole Conductor in Its Neutral and Oxidized Forms: A DFT/TDDFT Investigation (Articolo in rivista) (Prodotto della ricerca)
• Organic Dyes Containing A Triple Bond Spacer for Dye Sensitized Solar Cells: A Combined Experimental and Theoretical Investigation (Articolo in rivista) (Prodotto della ricerca)
• Bis-Donor-Bis-Acceptor Tribranched Organic Sensitizers for Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• Cationic cyclometallated iridium(III) complexes with substituted 1,10-phenanthrolines: the role of the cyclometallated moiety on this new class of complexes with interesting luminescent and second order non linear optical properties (Articolo in rivista) (Prodotto della ricerca)
• Density Functional Study of Alkyne to Vinylidene Rearrangements in [(Cp)(PMe3)2Ru(HCCR)]+ (R = H, Me) (Articolo in rivista) (Prodotto della ricerca)
• Density Functional Study of CO Insertion into the Metal-Alkyl Bond in Bis(cyclopentadienyl)-Zr-(CH3)2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A dynamical density functional study of CO migration in the Reppe carbonylation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• NOVEL LIGANDS FOR SENSITIZING DYES OF DYE-SENSITIZED SOLAR CELLS (Brevetto) (Prodotto della ricerca)
• Engineering of thiocyanate-free Ru(II) sensitizers for high efficiency dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Sterically demanded unsymmetrical zinc phthalocyanines for dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Optical Properties and Aggregation of Phenothiazine-Based Dye-Sensitizers for Solar Cells Applications: A Combined Experimental and Computational Investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Inherent electronic trap states in TiO2 nanocrystals: effect of saturation and sintering (Articolo in rivista) (Prodotto della ricerca)
• Modeling Excited States and Alignment of Energy Levels in Dye-Sensitized Solar Cells: Successes, Failures, and Challenges (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Everything you always wanted to Know about Black Dye (but Were Afraid to Ask): A DFT/TDDFT Investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Role of Hot Singlet Excited States in Charge Generation at the Black Dye/TiO2 Interface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications (Articolo in rivista) (Prodotto della ricerca)
• Glutathione Transferase: A First-Principles Study of the Active Site (Articolo in rivista) (Prodotto della ricerca)
• MAPbI3-xClx mixed halide perovskite for hybrid solar cells: The role of chloride as dopant on the transport and structural properties (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Boron Functionalization and Unusual B-C Bond Activation in Rhodium(III) and Iridium(III) Complexes with Diphenylbis(pyrazolylborate) Ligands (Ph2Bp) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Synthesis, size-dependent optoelectronic and charge transport properties of thieno(bis)imide end-substituted molecular semiconductors (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Near-infrared absorbing unsymmetrical Zn(II) phthalocyanine for dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A Simple Synthetic Route to Obtain Pure Trans-Ruthenium(II) Complexes for Dye-Sensitized Solar Cell Applications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Design of Ru(II) sensitizers endowed by three anchoring units for adsorption mode and light harvesting optimization (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• High Open-Circuit Voltages: Evidence for a Sensitizer-Induced TiO2 Conduction Band Shift in Ru(II)-Dye Sensitized Solar Cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The Raman Spectrum of the CH3NH3PbI3 Hybrid Perovskite: Interplay of Theory and Experiment (Articolo in rivista) (Prodotto della ricerca)
• A new terpyridine cobalt complex redox shuttle for dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Modeling the effect of ionic additives on the optical and electronic properties of a dye-sensitized TiO2 heterointerface: absorption, charge injection and aggregation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Engineering of Ru(ii) dyes for interfacial and light-harvesting optimization (Articolo in rivista) (Prodotto della ricerca)
• Tuning the Dipolar Second-Order Nonlinear Optical Properties of Cyclometalated Platinum(II) Complexes with Tridentate N^C^N Binding Ligands (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Energy-level alignment in organic dye-sensitized TiO₂ from GW calculations (Articolo in rivista) (Prodotto della ricerca)
• Modeling Materials and Processes in Dye-Sensitized Solar Cells: Understanding the Mechanism, Improving the Efficiency (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
• Computational Modeling of Isoindigo-Based Polymers Used in Organic Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• Thiocyanate-Free Ruthenium(II) Sensitizer with a Pyrid-2-yltetrazolate Ligand for Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• Novel Carbazole-Phenothiazine Dyads for Dye-Sensitized Solar Cells: A Combined Experimental and Theoretical Study (Articolo in rivista) (Prodotto della ricerca)
• Impact of Spin-Orbit Coupling on Photocurrent Generation in Ruthenium Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• Fotosensibilizzatori porfirinici push-pull per celle solari DSSC (Brevetto) (Brevetto)
• Corrole dyes for dye-sensitized solar cells: The crucial role of the dye/semiconductor energy level alignment (Articolo in rivista) (Prodotto della ricerca)
• Tetraaryl ZnII Porphyrinates Substituted at ?-Pyrrolic Positions as Sensitizers in Dye-Sensitized Solar Cells: A Comparison with meso-Disubstituted Push-Pull ZnII Porphyrinates (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Effect of Structural Dynamics on the Opto-Electronic Properties of Bare and Hydrated ZnS QDs (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Shape and Morphology Effects on the Electronic Structure of TiO2 Nanostructures: From Nanocrystals to Nanorods (Articolo in rivista) (Prodotto della ricerca)
• Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A computational approach to the electronic, optical and acid-base properties of Ru(II) dyes for photoelectrochemical solar cells applications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Effect of the anchoring group in the performance of carbazole-phenothiazine dyads for dye-sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• The impact of the crystallization processes on the structural and optical properties of hybrid perovskite films for photovoltaics (Articolo in rivista) (Prodotto della ricerca)
• Alignment of energy levels in dye/semiconductor interfaces by GW calculations: Effects due to coadsorption of solvent molecules (Articolo in rivista) (Prodotto della ricerca)
• MAPbI3-xClx Mixed Halide Perovskite for Hybrid Solar Cells: the Role of Chloride as Dopant on the Transport and Structural Properties (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
• Porphyrin sensitizer solar cell: a comparison with meso disubstituted push-pull and ?-pyrrolic ZnII-porphyrinates (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
• Structural and electronic properties of organo-halide lead perovskites: A combined IR-spectroscopy and ab initio molecular dynamics investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Charge-displacement analysis for excited states (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• DFT/TDDFT Study of the Adsorption of N3 and N719 Dyes on ZnO(101?0) Surfaces (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Modeling materials and processes in hybrid/organic photovoltaics: From dye-sensitized to perovskite solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Unexpectedly high second-order nonlinear optical properties of simple Ru and Pt alkynyl complexes as an analytical springboard for NLO-active polymer films (Articolo in rivista) (Prodotto della ricerca)
• Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials (Articolo in rivista) (Prodotto della ricerca)
• First-principles investigation of the TiO2/organohalide perovskites interface: The role of interfacial chlorine (Articolo in rivista) (Prodotto della ricerca)
• Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States (Articolo in rivista) (Prodotto della ricerca)
• Extremely Slow Photoconductivity Response of CH3NH3PbI3 Perovskites Suggesting Structural Changes under Working Conditions (Articolo in rivista) (Prodotto della ricerca)
• Thiocyanate-free ruthenium(II) sensitizers for dye-sensitized solar cells based on the cobalt redox couple (Articolo in rivista) (Prodotto della ricerca)
• Stability of ruthenium/organic dye co-sensitized solar cells: A joint experimental and computational investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Rationalizing the electronic properties of two classes of push-pull DSSC sensitizers based on Zn(II) di- or tetrarylporphyrinates substituted in meso or b-pyrrolic positions: an electrochemical investigation (Abstract/Comunicazione in atti di convegno) (Prodotto della ricerca)
• MAPbI3-xClx Mixed Halide Perovskite for Hybrid Solar Cells: the Role of Chloride as Dopant on the Transport and Structural Properties (Comunicazione a convegno) (Prodotto della ricerca)
• An Integrated Experimental and Theoretical Approach to the Spectroscopy of Organic-Dye-Sensitized TiO2 Heterointerfaces: Disentangling the Effects of Aggregation, Solvation, and Surface Protonation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Physicochemical investigation of the panchromatic effect on ?-substituted ZnII porphyrinates for DSSCs: The role of the ? bridge between a dithienylethylene unit and the porphyrinic ring (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Computational modeling of single-versus double-anchoring modes in di-branched organic sensitizers on TiO2 surfaces: structural and electronic properties (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Pyridine-N-oxide 2-carboxylic acid: An acceptor group for organic sensitizers with enhanced anchoring stability in dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Stark Effect in Perovskite/TiO2 Solar Cells: Evidence of Local Interfacial Order (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Effect of sensitizer structure and TiO2 protonation on charge generation in dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Time-dependent density functional theory modeling of spin-orbit coupling in ruthenium and osmium solar cell sensitizers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Titanium dioxide nanomaterials for photovoltaic applications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin-Orbit Coupling and Octahedra Tilting (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Effect of molecular fluctuations on hole diffusion within dye monolayers (Articolo in rivista) (Prodotto della ricerca)
• Triphenylamine-functionalized corrole sensitizers for solar-cell applications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Elusive presence of chloride in mixed halide perovskite solar cells (Articolo in rivista) (Prodotto della ricerca)
• Interplay of Orientational Order and Electronic Structure in Methylammonium Lead Iodide: Implications for Solar Cell Operation (Articolo in rivista) (Prodotto della ricerca)
• Functionalized Ruthenium Dialkynyl Complexes with High Second-Order Nonlinear Optical Properties and Good Potential as Dye Sensitizers for Solar Cells (Articolo in rivista) (Prodotto della ricerca)
• Novel Heteroleptic Ru(II) Complexes: Synthesis, Characterization and Application in Dye-Sensitized Solar Cells. (Articolo in rivista) (Prodotto della ricerca)