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SIMONA FANTACCI
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- 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) (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 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)
- 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) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Density Functional Study of Tetraphenolate and Calix[4]arene Complexes of Early Transition Metals (Articolo in rivista) (Prodotto della ricerca)
- 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) (Prodotto della ricerca)
- Inertness of the Aryl-F Bond toward Oxidative Addition to Osmium and Rhodium Complexes: Thermodynamic or Kinetic Origin? (Articolo in rivista) (Prodotto della ricerca)
- A density functional study of ethylene rearrangements assisted by tungsten calix[4]arenes (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)
- 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) (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)
- Molecular Engineering of Organic Sensitizers for Solar Cell Applications (Articolo in rivista) (Prodotto della ricerca)
- Mechanism of the Initial Conformational Transition of a Photomodulable Peptide (Articolo in rivista) (Prodotto della ricerca)
- A theoretical approach to a chemical system convertible into a storage cell: carbon-carbon bonds functioning as electron donor and electron acceptor units (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- DFT/TDDFT investigation of the stepwise deprotonation in tetracycline: pKa assignment and UV-vis spectroscopy (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)
- 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)
- Cyclometalated Iridium(III) Complexes Based on Phenyl-Imidazole Ligand (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)
- 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)
- 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) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Discoloration of the smalt pigment: experimental studies andab initio calculations. (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)
- 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)
- 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)
- Cyclometalated Ir-III Complexes with Substituted 1,10-Phenanthrolines: A New Class of Efficient Cationic Organometallic Second-Order NLO Chromophores (Articolo in rivista) (Prodotto della ricerca)
- 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) (Prodotto della ricerca)
- Complexation of apigenin and luteolin in weld lake: a DFT/TDDFT investigation (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)
- Electron-rich heteroaromatic conjugated bipyridine based ruthenium sensitizer for efficient dye-sensitized solar cells (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)
- CASPT2//CASSCF and TDDFT//CASSCF mapping of the excited state isomerization path of a minimal model of the retinal chromophore (Articolo in rivista) (Prodotto della ricerca)
- Theoretical investigation of the structural and electronic properties of luteolin, apigenin and their deprotonated species (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)
- Dynamical Density Functional Study of the Multistep CO Insertion into Zirconium-Carbon Bonds Anchored to a Calix[4]arene Moiety (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) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 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)
- Computational Investigations on Organic Sensitizers for Dye-Sensitized Solar Cells (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 high molar extinction coefficient charge transfer sensitizer and its application in dye-sensitized solar cell (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Influence of Donor Groups of Organic D-pi-A Dyes on Open-Circuit Voltage in Solid-State Dye-Sensitized Solar Cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials (Articolo in rivista) (Prodotto della ricerca)
- Panchromatic ruthenium sensitizer based on electron-rich heteroarylvinylene ?-conjugated quaterpyridine for dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 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)
- Computational Chemistry Meets Cultural Heritage: Challenges and Perspectives (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)
- 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) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Organic dyes incorporating low-band-gap chromophores based on ?-extended benzothiadiazole for dye-sensitized solar cells (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)
- Stabilization through p-dimethylaminobenzaldehyde of a new NLO-active phase of [E-4-(4-dimethylaminostyryl)-1-methylpyridinium] iodide: synthesis, structural characterization and theoretical investigation of its electronic properties (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Computational Spectroscopy Characterization of the Species Involved in Dye Oxidation and Regeneration Processes in Dye-Sensitized Solar Cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- A Theoretical Approach to a Chemical System Convertible into a Storage Cell: Carbon-Carbon Bonds Functioning as Electron Donor and Electron Acceptor Units (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Fotoisomerizzazione di un modello del cromoforo del retinale: confronto tra profili di energia CASPT2//CASSCF e TDDFT//CASSCF (Abstract/Poster in atti di 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)
- 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)
- 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)
- 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)
- 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 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)
- Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption (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)
- Synthesis, Characterization and DFT-TDDFT Computational Study of a Ruthenium Complex Containing a Functionalized Tetradentate Ligand (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) (Prodotto della ricerca)
- Ab initio molecular dynamics simulations of organometallic reactivity (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Impact of Spin-Orbit Coupling on Photocurrent Generation in Ruthenium Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
- 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)
- Theoretical and experimental investigation on the spectroscopic properties of indigo dye (Articolo in rivista) (Prodotto della ricerca)
- Everything you always wanted to Know about Black Dye (but Were Afraid to Ask): A DFT/TDDFT Investigation (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) (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)
- Photophysical properties of [Ru(phen)2(dppz)2+ intercalated into DNA: An integrated Car-Parrinello and TDDFT study (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)
- Time-dependent DFT investigations of dye-sensitized TiO2 nanoparticles (Articolo in rivista) (Prodotto della ricerca)
- 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)
- Efficient Green-Blue-Light-Emitting Cationic Iridium Complex for Light Emitting Electrochemical Cells (Articolo in rivista) (Prodotto della ricerca)
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- 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) (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) (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) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- CASPT2//CASSCF and TDDFT//CASSCF mapping of the excited state isomerization path of a minimal model of the retinal chromophore (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) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Synthesis, characterization, and DFT/TD-DFT calculations of highly phosphorescent blue light-emitting anionic iridium complexes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Computational Chemistry Meets Cultural Heritage: Challenges and Perspectives (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)
- 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)
- A Theoretical Approach to a Chemical System Convertible into a Storage Cell: Carbon-Carbon Bonds Functioning as Electron Donor and Electron Acceptor Units (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) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 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) (Prodotto della ricerca)
- 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)
- 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)
- A TDDFT Study of the Ruthenium(II) Polyazaaromatic Complex [Ru(dppz)(phen)2]2+ in solution (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)
- 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)
- 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) (Prodotto della ricerca)
- Complexation of apigenin and luteolin in weld lake: a DFT/TDDFT investigation (Articolo in rivista) (Prodotto della ricerca)
- Cyclometalated Ir-III Complexes with Substituted 1,10-Phenanthrolines: A New Class of Efficient Cationic Organometallic Second-Order NLO Chromophores (Articolo in rivista) (Prodotto della ricerca)
- 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) (Prodotto della ricerca)
- Mechanism of the Initial Conformational Transition of a Photomodulable Peptide (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) (Prodotto della ricerca)
- Molecular Engineering of Organic Sensitizers for Solar Cell Applications (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)
- 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)
- 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)
- An inconvenient influence of iridium(III) isomer on OLED efficiency. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Stabilization through p-dimethylaminobenzaldehyde of a new NLO-active phase of [E-4-(4-dimethylaminostyryl)-1-methylpyridinium] iodide: synthesis, structural characterization and theoretical investigation of its electronic properties (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)
- Theoretical and experimental investigation on the spectroscopic properties of indigo dye (Articolo in rivista) (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)
- Fotoisomerizzazione di un modello del cromoforo del retinale: confronto tra profili di energia CASPT2//CASSCF e TDDFT//CASSCF (Abstract/Poster in atti di 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)
- A theoretical approach to a chemical system convertible into a storage cell: carbon-carbon bonds functioning as electron donor and electron acceptor units (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Influence of Donor Groups of Organic D-pi-A Dyes on Open-Circuit Voltage in Solid-State 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)
- Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption (Articolo in rivista) (Prodotto della ricerca)
- Panchromatic ruthenium sensitizer based on electron-rich heteroarylvinylene ?-conjugated quaterpyridine for dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Computational Spectroscopy Characterization of the Species Involved in Dye Oxidation and Regeneration Processes in Dye-Sensitized Solar Cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Organic dyes incorporating low-band-gap chromophores based on ?-extended benzothiadiazole for dye-sensitized solar cells (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 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) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Density Functional Study of Tetraphenolate and Calix[4]arene Complexes of Early Transition Metals (Articolo in rivista) (Prodotto della ricerca)
- A density functional study of ethylene rearrangements assisted by tungsten calix[4]arenes (Articolo in rivista) (Prodotto della ricerca)
- Inertness of the Aryl-F Bond toward Oxidative Addition to Osmium and Rhodium Complexes: Thermodynamic or Kinetic Origin? (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)
- 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) (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)
- Dynamical Density Functional Study of the Multistep CO Insertion into Zirconium-Carbon Bonds Anchored to a Calix[4]arene Moiety (Articolo in rivista) (Prodotto della ricerca)
- Discoloration of the smalt pigment: experimental studies andab initio calculations. (Articolo in rivista) (Prodotto della ricerca)
- Cyclometalated Iridium(III) Complexes Based on Phenyl-Imidazole Ligand (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)
- 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)
- Modeling Excited States and Alignment of Energy Levels in Dye-Sensitized Solar Cells: Successes, Failures, and Challenges (Articolo in rivista) (Prodotto della ricerca)
- Everything you always wanted to Know about Black Dye (but Were Afraid to Ask): A DFT/TDDFT Investigation (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)
- 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)
- 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)
- Impact of Spin-Orbit Coupling on Photocurrent Generation in Ruthenium Dye-Sensitized Solar Cells (Articolo in rivista) (Prodotto della ricerca)
- 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)
- Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials (Articolo in rivista) (Prodotto della ricerca)
- 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)