S. Fantacci

发表

Panchromatic ruthenium sensitizer based on electron-rich heteroarylvinylene π-conjugated quaterpyridine for dye-sensitized solar cells.

Claudia Barolo, Frederic Sauvage, Simona Fantacci, 2011, Dalton transactions.

The role of substituents on functionalized 1,10-phenanthroline in controlling the emission properties of cationic iridium(III) complexes of interest for electroluminescent devices.

Michele Muccini, Antonio Sgamellotti, Simona Fantacci, 2007, Inorganic chemistry.

A Joint Experimental and Theoretical Investigation on Nonlinear Optical (NLO) Properties of a New Class of Push–Pull Spirobifluorene Compounds

S. Quici, F. Angelis, S. Fantacci, 2010 .

Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers.

Guido Viscardi, Annabella Selloni, Seigo Ito, 2005, Journal of the American Chemical Society.

pH‐Sensitive Bis(2,2′:6′,2"‐terpyridine)ruthenium(II) Complexes – A DFT/TDDFT Investigation of Their Spectroscopic Properties

A. Credi, F. Angelis, S. Fantacci, 2011 .

White-light phosphorescence emission from a single molecule: application to OLED.

M. Grätzel, E. Coronado, Md. K. Nazeeruddin, 2009, Chemical communications.

Electronic and Optical Properties of the Spiro-MeOTAD Hole Conductor in Its Neutral and Oxidized Forms: A DFT/TDDFT Investigation

M. Grätzel, M. Nazeeruddin, F. Angelis, 2011 .

Design of Ru(II) sensitizers endowed by three anchoring units for adsorption mode and light harvesting optimization

F. Angelis, A. Abbotto, S. Fantacci, 2014 .

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)

F. Angelis, S. Fantacci, A. Biroli, 2007 .

Efficient green-blue-light-emitting cationic iridium complex for light-emitting electrochemical cells.

M. Grätzel, M. Grätzel, Qing Wang, 2006, Inorganic chemistry.

Novel Fullerene Platinum Alkynyl Complexes with High Second-Order Nonlinear Optical Properties as a Springboard for NLO-Active Polymer Films

S. Fantacci, A. Colombo, C. Dragonetti, 2016 .

Complexation of apigenin and luteolin in weld lake: a DFT/TDDFT investigation.

A. Amat, A. Romani, S. Fantacci, 2010, Physical chemistry chemical physics : PCCP.

Novel cyclometallated 5-π-delocalized donor-1,3-di(2-pyridyl)benzene platinum(ii) complexes with good second-order nonlinear optical properties.

S. Fantacci, V. Guerchais, A. Colombo, 2019, Dalton transactions.

Design of cyclometallated 5-π-delocalized donor-1,3-di(2-pyridyl)benzene platinum(II) complexes with second-order nonlinear optical properties

S. Fantacci, V. Guerchais, A. Colombo, 2018 .

Tuning the dipolar second-order nonlinear optical properties of cyclometalated platinum(II) complexes with tridentate N^C^N binding ligands.

J. Zyss, F. De Angelis, S. Fantacci, 2013, Chemistry.

Luminescent cyclometallated Ir(III) and Pt(II) complexes with beta-diketonate ligands as highly active second-order NLO chromophores.

F. De Angelis, S. Fantacci, A. Colombo, 2010, Chemical communications.

A computational approach to the electronic, optical and acid–base properties of Ru(II) dyes for photoelectrochemical solar cells applications

F. Angelis, S. Fantacci, M. G. Lobello, 2014 .

Panchromatic cross-substituted squaraines for dye-sensitized solar cell applications.

Jun-Ho Yum, Michael Grätzel, Simona Fantacci, 2009, ChemSusChem.

Electron-rich heteroaromatic conjugated bipyridine based ruthenium sensitizer for efficient dye-sensitized solar cells.

Claudia Barolo, Jun-Ho Yum, Luca Bellotto, 2008, Chemical communications.

Organic dyes incorporating low-band-gap chromophores based on π-extended benzothiadiazole for dye-sensitized solar cells

Mohammad Khaja Nazeeruddin, Simona Fantacci, Chiara Anselmi, 2011 .

Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers

P. Liska, S. Ito, M. Nazeeruddin, 2018, Renewable Energy.

Controlling phosphorescence color and quantum yields in cationic iridium complexes: a combined experimental and theoretical study.

S. Zakeeruddin, J. Moser, M. Grätzel, 2007, Inorganic chemistry.

Protic ionic liquids as p-dopant for organic hole transporting materials and their application in high efficiency hybrid solar cells.

G. Vitiello, G. D’Errico, J. Teuscher, 2013, Journal of the American Chemical Society.

Highly Efficient Solar Cells Using Organic Dyes with Amorphous Moiety

Jae Kwan Lee, M. Graetzel, Chul Baik, 2006 .

Perylenetetracarboxy-3,4:9,10-diimide derivatives with large two-photon absorption activity

S. Fantacci, G. Griffini, K. Kamada, 2019, New Journal of Chemistry.

Spectroscopic properties of cyclometallated iridium complexes by TDDFT

F. Angelis, S. Fantacci, L. Belpassi, 2009 .

Modelling the Interaction between Carboxylic Acids and Zinc Oxide: Insight into Degradation of ZnO Pigments

F. De Angelis, S. Fantacci, L. Cartechini, 2022, Molecules.

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

N. Casati, S. Fantacci, P. Macchi, 2010 .

Modeling Excited States and Alignment of Energy Levels in Dye-Sensitized Solar Cells: Successes, Failures, and Challenges

Simona Fantacci, Filippo De Angelis, Mariachiara Pastore, 2013 .

Cyclometalated iridium(III) complexes based on phenyl-imidazole ligand.

M. Grätzel, R. Scopelliti, Xianxi Zhang, 2011, Inorganic chemistry.

New insights into the deterioration of TiO2 based oil paints: the effects of illumination conditions and surface interactions

K. Shull, E. Mosconi, S. Fantacci, 2022, Heritage Science.

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

F. Angelis, S. Fantacci, A. Sgamellotti, 2008 .

Cyclometallated iridium(III) complexes with substituted 1,10-phenanthrolines: a new class of highly active organometallic second order NLO-phores with excellent transparency with respect to second harmonic emission.

F. De Angelis, S. Fantacci, A. Sgamellotti, 2007, Chemical communications.

Photochemistry of Artists' Dyes and Pigments: Towards Better Understanding and Prevention of Colour Change in Works of Art.

A. Romani, S. Fantacci, C. Miliani, 2018, Angewandte Chemie.

An investigation on the second order nonlinear optical response of tris-cyclometallated Ir(III) complexes with variously substituted 2-phenylpyridines.

M. Zaarour, F. De Angelis, S. Fantacci, 2013, Dalton transactions.

A Chiral Bis(salicylaldiminato)zinc(II) Complex with Second-Order Nonlinear Optical and Luminescent Properties in Solution

S. Fantacci, A. Colombo, C. Dragonetti, 2020, Inorganics.

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.

S. Quici, J. Zyss, F. De Angelis, 2012, Dalton transactions.

Electronic transitions involved in the absorption spectrum and dual luminescence of tetranuclear cubane [Cu4I4(pyridine)4] cluster: a density functional theory/time-dependent density functional theory investigation.

F. De Angelis, S. Fantacci, A. Sgamellotti, 2006, Inorganic chemistry.

A TDDFT study of the ruthenium(II) polyazaaromatic complex [Ru(dppz)(phen)2]2+ in solution

Antonio Sgamellotti, Nazzareno Re, Simona Fantacci, 2004 .

First member of an appealing class of cyclometalated 1,3-di-(2-pyridyl)benzene platinum(ii) complexes for solution-processable OLEDs

S. Fantacci, M. Cocchi, A. Colombo, 2020 .

Ab initio molecular dynamics simulations of organometallic reactivity

F. Angelis, S. Fantacci, A. Sgamellotti, 2006 .

Dynamical Density Functional Study of the Multistep CO Insertion into Zirconium−Carbon Bonds Anchored to a Calix[4]arene Moiety

S. Fantacci, N. Re, A. Sgamellotti, 2001 .

A computational approach to the electronic and optical properties of Ru(II) and Ir(III) polypyridyl complexes: Applications to DSC, OLED and NLO

F. Angelis, S. Fantacci, 2011 .

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).

F. De Angelis, S. Fantacci, F. Tessore, 2006, Dalton transactions.

Synthesis, characterization, and DFT/TD-DFT calculations of highly phosphorescent blue light-emitting anionic iridium complexes.

Michael Grätzel, Simona Fantacci, Cedric Klein, 2008, Inorganic chemistry.

Why does {p-But-calix[4]-(OMe)2(O)2ZrCl2} distort away from C2v symmetry?

S. Fantacci, A. Lledós, F. Maseras, 1999 .

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

F. Sannicolò, F. Angelis, S. Fantacci, 2009 .

Cobalt Polypyridyl Complexes as Transparent Solution‐Processable Solid‐State Charge Transport Materials

U. Bach, M. Fuhrer, Yi-bing Cheng, 2016 .

Density functional study of tetraphenolate and calix[4]arene complexes of early transition metals.

S. Fantacci, C. Floriani, N. Re, 2001, Inorganic chemistry.

Towards efficient sustainable full-copper dye-sensitized solar cells.

S. Fantacci, F. Melchiorre, A. Colombo, 2019, Dalton transactions.

Tuning the dipolar second-order nonlinear optical properties of 5-π-delocalized-donor-1,3-di(2-pyridyl)benzenes, related cyclometallated platinum(ii) complexes and methylated salts.

S. Fantacci, J. Williams, A. Colombo, 2017, Dalton transactions.

Cyclometalated Ir(III) complexes with substituted 1,10-phenanthrolines: a new class of efficient cationic organometallic second-order NLO chromophores.

F. De Angelis, S. Fantacci, A. Macchioni, 2010, Chemistry.

Computational chemistry meets cultural heritage: challenges and perspectives.

SIMONA FANTACCI, ANNA AMAT, ANTONIO SGAMELLOTTI, 2010, Accounts of chemical research.

CASPT2//CASSCF and TDDFT//CASSCF mapping of the excited state isomerization path of a minimal model of the retinal chromophore

Massimo Olivucci, Simona Fantacci, M. Olivucci, 2004 .

Theoretical and experimental investigation on the spectroscopic properties of indigo dye

A. Amat, S. Fantacci, C. Miliani, 2011 .

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

M. Nazeeruddin, A. Selloni, F. Angelis, 2005 .

Inertness of the Aryl−F Bond toward Oxidative Addition to Osmium and Rhodium Complexes: Thermodynamic or Kinetic Origin?

R. Perutz, S. Fantacci, F. Maseras, 1998 .

Theoretical investigation of the structural and electronic properties of luteolin, apigenin and their deprotonated species

A. Amat, F. Angelis, S. Fantacci, 2008 .

Theoretical Study of the Structural and Electronic Properties of Luteolin and Apigenin Dyes

Antonio Sgamellotti, Anna Amat, Simona Fantacci, 2008, ICCSA.

Photophysical properties of [Ru(phen)2(dppz)]2+ intercalated into DNA: an integrated Car-Parrinello and TDDFT study.

Alessandro Marrone, Antonio Sgamellotti, Nazzareno Re, 2005, Journal of the American Chemical Society.

An inconvenient influence of iridium(III) isomer on OLED efficiency.

M. Grätzel, K. Djellab, Md. K. Nazeeruddin, 2010, Dalton Transactions.

From Blue to Green: Fine-Tuning of Photoluminescence and Electrochemiluminescence in Bifunctional Organic Dyes.

Simona Fantacci, Gregorio Bottaro, S. Quici, 2017, Journal of the American Chemical Society.

An integrated computational tool for the study of the optical properties of nanoscale devices: application to solar cells and molecular wires

Antonio Sgamellotti, Simona Fantacci, Filippo De Angelis, 2007 .

Absorption and emission of the apigenin and luteolin flavonoids: a TDDFT investigation.

A. Amat, F. De Angelis, S. Fantacci, 2009, The journal of physical chemistry. A.

DFT/TDDFT investigation on the UV-vis absorption and fluorescence properties of alizarin dye.

A. Amat, A. Romani, S. Fantacci, 2015, Physical chemistry chemical physics : PCCP.

Absorption Spectra and Excited State Energy Levels of the N719 Dye on TiO2 in Dye-Sensitized Solar Cell Models

Mohammad Khaja Nazeeruddin, Michael Grätzel, Simona Fantacci, 2011 .

Alignment of the dye’s molecular levels with the TiO2 band edges in dye-sensitized solar cells: a DFT–TDDFT study

Annabella Selloni, Simona Fantacci, Filippo De Angelis, 2008, Nanotechnology.

Influence of the sensitizer adsorption mode on the open-circuit potential of dye-sensitized solar cells.

Annabella Selloni, Michael Grätzel, Simona Fantacci, 2007, Nano letters.

Molecular engineering of organic sensitizers for solar cell applications.

Jae Kwan Lee, Michael Grätzel, Simona Fantacci, 2006, Journal of the American Chemical Society.

Theoretical Investigations of the Effects of J-Aggregation on the Linear and Nonlinear Optical Properties of E-4-(4-Dimethylaminostyryl)-1-methylpyridinium (DAMS + )

F. Angelis, S. Fantacci, A. Sgamellotti, 2008 .

Theoretical studies on anatase and less common TiO2 phases: bulk, surfaces, and nanomaterials.

A. Selloni, F. De Angelis, S. Fantacci, 2014, Chemical reviews.

A combined theoretical and experimental investigation of the electronic and vibrational properties of red lead pigment

A. Amat, S. Fantacci, C. Miliani, 2020 .

Discoloration of the smalt pigment: experimental studies and ab initio calculations

A. Trapananti, F. d’Acapito, S. Fantacci, 2012 .

Mechanism of the initial conformational transition of a photomodulable peptide.

N. Ferré, M. Olivucci, F. De Angelis, 2005, Angewandte Chemie.

Time-dependent density functional theory investigations on the excited states of Ru(II)-dye-sensitized TiO2 nanoparticles: the role of sensitizer protonation.

Annabella Selloni, Michael Grätzel, Simona Fantacci, 2007, Journal of the American Chemical Society.

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

Annabella Selloni, Simona Fantacci, Filippo De Angelis, 2004 .

Absorption spectrum and solvatochromism of the [Ru(4,4'-COOH-2,2'-bpy)2(NCS)2] molecular dye by time dependent density functional theory.

Annabella Selloni, Simona Fantacci, Filippo De Angelis, 2003, Journal of the American Chemical Society.

Geometrical and energetical structural changes in organic dyes for dye-sensitized solar cells probed using photoelectron spectroscopy and DFT.

G. Boschloo, A. Hagfeldt, H. Ellis, 2016, Physical chemistry chemical physics : PCCP.

Interface Electrostatics of Solid-State Dye-Sensitized Solar Cells: A Joint Drift-Diffusion and Density Functional Theory Study

A. Gagliardi, F. De Angelis, S. Fantacci, 2019, The Journal of Physical Chemistry C.

Designing Squaraines to Control Charge Injection and Recombination Processes in NiO-based Dye-Sensitized Solar Cells.

A. Amat, D. Guldi, R. Costa, 2017, ChemSusChem.

Electronic and optical properties of dye-sensitized TiO₂ interfaces.

A. Selloni, F. De Angelis, S. Fantacci, 2014, Topics in current chemistry.

High open-circuit voltage solid-state dye-sensitized solar cells with organic dye.

Michael Grätzel, Peter Chen, Simona Fantacci, 2009, Nano letters.

The Versatile Photo-Thermal Behaviour of a 2-Hydroxyazobenzene

S. Fantacci, P. Gentili, R. Germani, 2023, Molecules.

Time-Dependent Density Functional Theory Modeling of Spin–Orbit Coupling in Ruthenium and Osmium Solar Cell Sensitizers

F. Angelis, S. Fantacci, Enrico Ronca, 2014 .

Influence of surfactants in improving degradation of polluting dyes photocatalyzed by TiO2 in aqueous dispersion

S. Fantacci, T. D. Giacco, R. Germani, 2021 .

A combined computational and experimental study of polynuclear Ru-TPPZ complexes: insight into the electronic and optical properties of coordination polymers.

A. Selloni, F. De Angelis, S. Fantacci, 2004, Journal of the American Chemical Society.

First-Principles Modeling of the Adsorption Geometry and Electronic Structure of Ru(II) Dyes on Extended TiO2 Substrates for Dye-Sensitized Solar Cell Applications

Annabella Selloni, Mohammad Khaja Nazeeruddin, Michael Grätzel, 2010 .

DFT/TDDFT investigation of the stepwise deprotonation in tetracycline: pKa assignment and UV–vis spectroscopy

A. Amat, F. Angelis, S. Fantacci, 2012, Theoretical Chemistry Accounts.

Ab Initio Modeling of Solar Cell Dye Sensitizers: The Hunt for Red Photons Continues

F. De Angelis, S. Fantacci, 2019, European Journal of Inorganic Chemistry.

A High Molar Extinction Coefficient Charge Transfer Sensitizer and its Application in Dye Sensitized Solar Cell

P. Liska, S. Ito, P. Comte, 2007 .

Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption

Ralph Gebauer, Simona Fantacci, Filippo De Angelis, 2011 .

Role of hot singlet excited states in charge generation at the black dye/TiO2 interface.

G. Lanzani, D. Polli, S. Guarnera, 2013, ACS applied materials & interfaces.

Influence of Donor Groups of Organic D−π–A Dyes on Open-Circuit Voltage in Solid-State Dye-Sensitized Solar Cells

Mohammad Khaja Nazeeruddin, Michael Grätzel, Simona Fantacci, 2012 .

Acid–base chemistry of luteolin and its methyl-ether derivatives: A DFT and ab initio investigation

A. Amat, F. Angelis, S. Fantacci, 2008 .

Ab Initio Determination of Ground and Excited State Oxidation Potentials of Organic Chromophores for Dye-Sensitized Solar Cells

Simona Fantacci, Filippo De Angelis, Mariachiara Pastore, 2010 .

Synthesis, characterization, and DFT-TDDFT computational study of a ruthenium complex containing a functionalized tetradentate ligand.

Simona Fantacci, Filippo De Angelis, P. Liska, 2006, Inorganic chemistry.

Impact of Spin-Orbit Coupling on Photocurrent Generation in Ruthenium Dye-Sensitized Solar Cells.

F. De Angelis, S. Fantacci, Enrico Ronca, 2014, The journal of physical chemistry letters.

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.

S. Quici, J. Zyss, F. De Angelis, 2012, Dalton transactions.

Luminescent cyclometallated Ir(III) and Pt(II) complexes with beta-diketonate ligands as highly active second-order NLO chromophores.

F. De Angelis, S. Fantacci, A. Colombo, 2010, Chemical communications.