Filippo De Angelis

Filippo De Angelis's AcademicInfluence.com Rankings

Filippo De Angelis

Chemistry

#2171

World Rank

#3040

Historical Rank

Computational Chemistry

#13

World Rank

#13

Historical Rank

chemistry Degrees

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Chemistry

Filippo De Angelis's Degrees

PhD Chemistry University of Bologna

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Filippo De Angelis's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers. (2005) (2493)
Intrinsic Thermal Instability of Methylammonium Lead Trihalide Perovskite (2015) (1539)
One-Year stable perovskite solar cells by 2D/3D interface engineering (2017) (1353)
Defect migration in methylammonium lead iodide and its role in perovskite solar cell operation (2015) (927)
Cation-induced band-gap tuning in organohalide perovskites: interplay of spin-orbit coupling and octahedra tilting. (2014) (878)
First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications (2013) (837)
A molecularly engineered hole-transporting material for efficient perovskite solar cells (2016) (731)
Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications (2014) (675)
Molecular engineering of organic sensitizers for solar cell applications. (2006) (662)
MAPbI3-xClx Mixed Halide Perovskite for Hybrid Solar Cells: The Role of Chloride as Dopant on the Transport and Structural Properties (2013) (655)
Solution Synthesis Approach to Colloidal Cesium Lead Halide Perovskite Nanoplatelets with Monolayer-Level Thickness Control (2016) (654)
Titanium dioxide nanomaterials for photovoltaic applications. (2014) (631)
Molecular engineering of organic sensitizers for dye-sensitized solar cell applications. (2008) (586)
Stabilizing halide perovskite surfaces for solar cell operation with wide-bandgap lead oxysalts (2019) (504)
The Raman Spectrum of the CH3NH3PbI3 Hybrid Perovskite: Interplay of Theory and Experiment. (2014) (496)
Origin of the Thermal Instability in CH3NH3PbI3 Thin Films Deposited on ZnO (2015) (484)
Relativistic Solar Cells (2013) (471)
Efficient far red sensitization of nanocrystalline TiO2 films by an unsymmetrical squaraine dye. (2007) (455)
Large polarons in lead halide perovskites (2017) (452)
Nearly Monodisperse Insulator Cs4PbX6 (X = Cl, Br, I) Nanocrystals, Their Mixed Halide Compositions, and Their Transformation into CsPbX3 Nanocrystals (2017) (404)
Migration of cations induces reversible performance losses over day/night cycling in perovskite solar cells (2017) (382)
Ab Initio Molecular Dynamics Simulations of Methylammonium Lead Iodide Perovskite Degradation by Water (2015) (354)
Defect-Assisted Photoinduced Halide Segregation in Mixed-Halide Perovskite Thin Films (2017) (349)
Theoretical studies on anatase and less common TiO2 phases: bulk, surfaces, and nanomaterials. (2014) (336)
Structural and optical properties of methylammonium lead iodide across the tetragonal to cubic phase transition: implications for perovskite solar cells (2016) (330)
A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues (2010) (318)
Influence of the sensitizer adsorption mode on the open-circuit potential of dye-sensitized solar cells. (2007) (316)
Extremely Slow Photoconductivity Response of CH3NH3PbI3 Perovskites Suggesting Structural Changes under Working Conditions. (2014) (289)
Interplay of Orientational Order and Electronic Structure in Methylammonium Lead Iodide: Implications for Solar Cell Operation (2014) (276)
Iodine chemistry determines the defect tolerance of lead-halide perovskites (2018) (272)
Broadband Emission in Two-Dimensional Hybrid Perovskites: The Role of Structural Deformation. (2017) (263)
Ligand-engineered bandgap stability in mixed-halide perovskite LEDs (2021) (250)
Alignment of the dye’s molecular levels with the TiO2 band edges in dye-sensitized solar cells: a DFT–TDDFT study (2008) (250)
Absorption spectrum and solvatochromism of the [Ru(4,4'-COOH-2,2'-bpy)2(NCS)2] molecular dye by time dependent density functional theory. (2003) (243)
Dynamical Origin of the Rashba Effect in Organohalide Lead Perovskites: A Key to Suppressed Carrier Recombination in Perovskite Solar Cells? (2016) (241)
First-Principles Investigation of the TiO2/Organohalide Perovskites Interface: The Role of Interfacial Chlorine. (2014) (241)
The Impact of the Crystallization Processes on the Structural and Optical Properties of Hybrid Perovskite Films for Photovoltaics. (2014) (237)
Fluorescent Alloy CsPbxMn1–xI3 Perovskite Nanocrystals with High Structural and Optical Stability (2017) (237)
Aggregation of organic dyes on TiO2 in dye-sensitized solar cells models: an ab initio investigation. (2010) (236)
Absorption Spectra and Excited State Energy Levels of the N719 Dye on TiO2 in Dye-Sensitized Solar Cell Models (2011) (222)
Influence of the dye molecular structure on the TiO2 conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects† (2013) (219)
Controlling phosphorescence color and quantum yields in cationic iridium complexes: a combined experimental and theoretical study. (2007) (216)
Time-dependent density functional theory investigations on the excited states of Ru(II)-dye-sensitized TiO2 nanoparticles: the role of sensitizer protonation. (2007) (212)
High open-circuit voltage solid-state dye-sensitized solar cells with organic dye. (2009) (209)
Cobalt electrolyte/dye interactions in dye-sensitized solar cells: a combined computational and experimental study. (2012) (200)
Synthesis, characterization, and DFT/TD-DFT calculations of highly phosphorescent blue light-emitting anionic iridium complexes. (2008) (200)
Time-dependent DFT study of [Fe(CN)6]4- sensitization of TiO2 nanoparticles. (2004) (197)
Light-induced annihilation of Frenkel defects in organo-lead halide perovskites (2016) (197)
Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation. (2014) (194)
Stark effect in perovskite/TiO2 solar cells: evidence of local interfacial order. (2014) (193)
First-Principles Modeling of the Adsorption Geometry and Electronic Structure of Ru(II) Dyes on Extended TiO2 Substrates for Dye-Sensitized Solar Cell Applications (2010) (192)
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. (2006) (188)
Controlling competing photochemical reactions stabilizes perovskite solar cells (2019) (181)
Di-branched di-anchoring organic dyes for dye-sensitized solar cells (2009) (177)
Efficient green-blue-light-emitting cationic iridium complex for light-emitting electrochemical cells. (2006) (176)
Photoinduced Reversible Structural Transformations in Free-Standing CH3NH3PbI3 Perovskite Films. (2015) (175)
Computational modelling of TiO2 surfaces sensitized by organic dyes with different anchoring groups: adsorption modes, electronic structure and implication for electron injection/recombination. (2012) (169)
Elusive Presence of Chloride in Mixed Halide Perovskite Solar Cells. (2014) (168)
Ferroelectric Polarization of CH3NH3PbI3: A Detailed Study Based on Density Functional Theory and Symmetry Mode Analysis. (2015) (167)
First-Principles Modeling of Defects in Lead Halide Perovskites: Best Practices and Open Issues (2018) (161)
A High Molar Extinction Coefficient Charge Transfer Sensitizer and its Application in Dye Sensitized Solar Cell (2007) (159)
Organic dyes incorporating low-band-gap chromophores based on π-extended benzothiadiazole for dye-sensitized solar cells (2011) (156)
Formation of Surface Defects Dominates Ion Migration in Lead-Halide Perovskites (2019) (152)
A computational approach to the electronic and optical properties of Ru(II) and Ir(III) polypyridyl complexes: Applications to DSC, OLED and NLO (2011) (152)
Mobile Ions in Organohalide Perovskites: Interplay of Electronic Structure and Dynamics (2016) (148)
Intrinsic Halide Segregation at Nanometer Scale Determines the High Efficiency of Mixed Cation/Mixed Halide Perovskite Solar Cells. (2016) (148)
The role of substituents on functionalized 1,10-phenanthroline in controlling the emission properties of cationic iridium(III) complexes of interest for electroluminescent devices. (2007) (148)
CH3NH3PbI3 perovskite single crystals: surface photophysics and their interaction with the environment† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5sc02542g Click here for additional data file. (2015) (146)
Adsorption of organic dyes on TiO2 surfaces in dye-sensitized solar cells: interplay of theory and experiment. (2012) (144)
Electronic and optical properties of mixed Sn–Pb organohalide perovskites: a first principles investigation (2015) (142)
Energy levels, charge injection, charge recombination and dye regeneration dynamics for donor–acceptor π-conjugated organic dyes in mesoscopic TiO2 sensitized solar cells (2011) (140)
Joint electrical, photophysical and computational studies on D-π-A dye sensitized solar cells: the impacts of dithiophene rigidification (2012) (137)
Synthesis, characterization, and DFT-TDDFT computational study of a ruthenium complex containing a functionalized tetradentate ligand. (2006) (136)
Defect Activity in Lead Halide Perovskites (2019) (136)
Electronic and Optical Properties of the Spiro-MeOTAD Hole Conductor in Its Neutral and Oxidized Forms: A DFT/TDDFT Investigation (2011) (133)
Influence of Surface Termination on the Energy Level Alignment at the CH3NH3PbI3 Perovskite/C60 Interface (2017) (131)
Coumarin dyes containing low-band-gap chromophores for dye-sensitised solar cells (2011) (127)
Modeling Excited States and Alignment of Energy Levels in Dye-Sensitized Solar Cells: Successes, Failures, and Challenges (2013) (124)
Ab Initio Determination of Ground and Excited State Oxidation Potentials of Organic Chromophores for Dye-Sensitized Solar Cells (2010) (122)
Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water. (2004) (119)
Direct vs. indirect injection mechanisms in perylene dye-sensitized solar cells: A DFT/TDDFT investigation (2010) (117)
Large electrostrictive response in lead halide perovskites (2018) (112)
Time-dependent density functional theory study of the absorption spectrum of [Ru(4,4′-COOH-2,2′-bpy)2(NCS)2] in water solution: influence of the pH (2004) (108)
Ionotronic Halide Perovskite Drift‐Diffusive Synapses for Low‐Power Neuromorphic Computation (2018) (106)
Structural and electronic properties of organo-halide hybrid perovskites from ab initio molecular dynamics. (2015) (103)
Photophysical properties of [Ru(phen)2(dppz)]2+ intercalated into DNA: an integrated Car-Parrinello and TDDFT study. (2005) (99)
Electron-rich heteroaromatic conjugated bipyridine based ruthenium sensitizer for efficient dye-sensitized solar cells. (2008) (97)
Electronic and optical properties of MAPbX3 perovskites (X = I, Br, Cl): a unified DFT and GW theoretical analysis. (2016) (96)
Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption (2011) (94)
Novel carbazole-phenothiazine dyads for dye-sensitized solar cells: a combined experimental and theoretical study. (2013) (94)
High Open-Circuit Voltage: Fabrication of Formamidinium Lead Bromide Perovskite Solar Cells Using Fluorene–Dithiophene Derivatives as Hole-Transporting Materials (2016) (93)
Cyclometalated iridium(III) complexes based on phenyl-imidazole ligand. (2011) (93)
Mechanism of Reversible Trap Passivation by Molecular Oxygen in Lead-Halide Perovskites (2017) (91)
Rashba Band Splitting in Organohalide Lead Perovskites: Bulk and Surface Effects. (2017) (88)
Modeling Materials and Processes in Hybrid/Organic Photovoltaics: From Dye-Sensitized to Perovskite Solar Cells (2014) (87)
Solvent effects on the UV (n --> pi*) and NMR (13C and 17O) spectra of acetone in aqueous solution. An integrated car-parrinello and DFT/PCM approach. (2005) (87)
Computational Investigation of Dye–Iodine Interactions in Organic Dye-Sensitized Solar Cells (2012) (86)
Time-dependent density functional theory study of squaraine dye-sensitized solar cells (2009) (85)
Time dependent density functional theory study of the absorption spectrum of the [Ru(4,4'-COO--2,2'-bpy)2(X)2]4- (X=NCS, Cl) dyes in water solution (2005) (84)
Electronic structure and reactivity of isomeric oxo-Mn(V) porphyrins: effects of spin-state crossing and pKa modulation. (2006) (84)
White-light phosphorescence emission from a single molecule: application to OLED. (2009) (82)
Tin vs. Lead Redox Chemistry Modulates Charge Trapping and Self Doping in Tin/Lead-Iodide Perovskites. (2020) (81)
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. (2007) (80)
Solvent Effects on the Adsorption Geometry and Electronic Structure of Dye-Sensitized TiO2: A First-Principles Investigation (2012) (80)
Electrochemical Hole Injection Selectively Expels Iodide from Mixed Halide Perovskite Films (2019) (80)
The doping mechanism of halide perovskite unveiled by alkaline earth metals. (2020) (80)
Inherent electronic trap states in TiO2 nanocrystals: effect of saturation and sintering (2013) (78)
Terpyridine Zn(II), Ru(III), 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. (2005) (78)
Supramolecular Interactions of Chenodeoxycholic Acid Increase the Efficiency of Dye-Sensitized Solar Cells Based on a Cobalt Electrolyte (2013) (77)
Absorption and emission of the apigenin and luteolin flavonoids: a TDDFT investigation. (2009) (77)
Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective. (2013) (76)
Theoretical design of phosphorescence parameters for organic electro-luminescence devices based on iridium complexes (2009) (76)
Origin of low electron–hole recombination rate in metal halide perovskites (2018) (74)
Instability of Tin Iodide Perovskites: Bulk p-Doping versus Surface Tin Oxidation (2020) (71)
Infrared Dielectric Screening Determines the Low Exciton Binding Energy of Metal-Halide Perovskites. (2018) (71)
First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bioinorganic systems. (2003) (70)
Modeling the Interaction of Molecular Iodine with MAPbI3: A Probe of Lead-Halide Perovskites Defect Chemistry (2018) (69)
Ligand Engineering for the Efficient Dye-Sensitized Solar Cells with Ruthenium Sensitizers and Cobalt Electrolytes. (2016) (69)
A combined computational and experimental study of polynuclear Ru-TPPZ complexes: insight into the electronic and optical properties of coordination polymers. (2004) (68)
Globularity‐Selected Large Molecules for a New Generation of Multication Perovskites (2017) (68)
A TDDFT study of the ruthenium(II) polyazaaromatic complex [Ru(dppz)(phen)2]2+ in solution (2004) (67)
Engineering of thiocyanate-free Ru(II) sensitizers for high efficiency dye-sensitized solar cells (2013) (67)
Optical Properties and Aggregation of Phenothiazine-Based Dye-Sensitizers for Solar Cells Applications: A Combined Experimental and Computational Investigation (2013) (66)
Polarons in Metal Halide Perovskites (2019) (62)
Cyclometalated Ir(III) complexes with substituted 1,10-phenanthrolines: a new class of efficient cationic organometallic second-order NLO chromophores. (2010) (62)
Influence of Donor Groups of Organic D−π–A Dyes on Open-Circuit Voltage in Solid-State Dye-Sensitized Solar Cells (2012) (62)
Tetraaryl ZnII porphyrinates substituted at β-pyrrolic positions as sensitizers in dye-sensitized solar cells: a comparison with meso-disubstituted push-pull Zn(II) porphyrinates. (2013) (61)
Modeling ZnS and ZnO Nanostructures: Structural, Electronic, and Optical Properties (2011) (60)
Water Oxidation by the [Co4O4(OAc)4(py)4](+) Cubium is Initiated by OH(-) Addition. (2015) (60)
Defect activity in metal halide perovskites with wide and narrow bandgap (2021) (59)
Computational Modeling of Stark Effects in Organic Dye-Sensitized TiO2 Heterointerfaces. (2011) (59)
Luminescent cyclometallated Ir(III) and Pt(II) complexes with beta-diketonate ligands as highly active second-order NLO chromophores. (2010) (59)
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. (2006) (57)
First-Principles Modeling of a Dye-Sensitized TiO2/IrO2 Photoanode for Water Oxidation. (2015) (56)
Optical properties of ZnO nanostructures: a hybrid DFT/TDDFT investigation. (2011) (56)
Panchromatic ruthenium sensitizer based on electron-rich heteroarylvinylene π-conjugated quaterpyridine for dye-sensitized solar cells. (2011) (54)
Ultrafast THz Probe of Photoinduced Polarons in Lead-Halide Perovskites. (2018) (53)
Long-Lived Photoinduced Polarons in Organohalide Perovskites. (2017) (52)
Modeling Ruthenium-Dye-Sensitized TiO2 Surfaces Exposing the (001) or (101) Faces: A First-Principles Investigation (2012) (52)
Bis-Donor–Bis-Acceptor Tribranched Organic Sensitizers for Dye-Sensitized Solar Cells (2011) (52)
Stable Ligand Coordination at the Surface of Colloidal CsPbBr3 Nanocrystals. (2019) (52)
DFT Investigations of Formic Acid Adsorption on Single-Wall TiO2 Nanotubes: Effect of the Surface Curvature (2011) (51)
Enhanced TiO2/MAPbI3 Electronic Coupling by Interface Modification with PbI2 (2016) (50)
Second harmonic generation in nonsymmetrical squaraines: tuning of the directional charge transfer character in highly delocalized dyes (2009) (50)
From Large to Small Polarons in Lead, Tin, and Mixed Lead-Tin Halide Perovskites. (2019) (50)
Understanding the Solution Chemistry of Lead Halide Perovskites Precursors (2019) (49)
Molecular Tailoring of New Thieno(bis)imide-Based Semiconductors for Single Layer Ambipolar Light Emitting Transistors (2013) (49)
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. (2010) (49)
Tuning the photoinduced O2-evolving reactivity of Mn4O47+, Mn4O46+, and Mn4O3(OH)6+ manganese-oxo cubane complexes. (2006) (48)
Vibrational Response of Methylammonium Lead Iodide: From Cation Dynamics to Phonon-Phonon Interactions. (2016) (48)
First-Principles Modeling of Bismuth Doping in the MAPbI3 Perovskite (2018) (47)
Measured binding coefficients for iodine and ruthenium dyes; implications for recombination in dye sensitised solar cells. (2012) (47)
Quantum chemical evaluation of protein control over heme ligation: CO/O2 discrimination in myoglobin. (2005) (47)
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 (2011) (46)
Panchromatic cross-substituted squaraines for dye-sensitized solar cell applications. (2009) (46)
Tuning the dipolar second-order nonlinear optical properties of cyclometalated platinum(II) complexes with tridentate N^C^N binding ligands. (2013) (45)
Solvents for Processing Stable Tin Halide Perovskites (2021) (44)
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. (2005) (44)
Thiocyanate-free ruthenium(II) sensitizer with a pyrid-2-yltetrazolate ligand for dye-sensitized solar cells. (2013) (44)
Energy-level alignment in organic dye-sensitized TiO2 from GW calculations. (2013) (44)
Surface Polarization Drives Photoinduced Charge Separation at the P3HT/Water Interface (2016) (43)
Ligand Induced Spectral Changes in CdSe Quantum Dots. (2015) (43)
Time-Dependent Density Functional Theory Modeling of Spin–Orbit Coupling in Ruthenium and Osmium Solar Cell Sensitizers (2014) (42)
Spider-like oligothiophenes. (2008) (42)
A first-principles study of II–VI (II = Zn; VI = O, S, Se, Te) semiconductor nanostructures (2012) (41)
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 (2008) (41)
Permanent excimer superstructures by supramolecular networking of metal quantum clusters (2016) (41)
Origin of the Thermal Instability in CH 3 NH 3 PbI 3 Thin Films Deposited on ZnO (2015) (41)
Corrole dyes for dye-sensitized solar cells: The crucial role of the dye/semiconductor energy level alignment (2014) (40)
Modeling materials and processes in hybrid/organic photovoltaics: from dye-sensitized to perovskite solar cells. (2014) (40)
Ligand-Induced Surface Charge Density Modulation Generates Local Type-II Band Alignment in Reduced-Dimensional Perovskites. (2019) (40)
Dye-Sensitized Photocatalytic Hydrogen Generation: Efficiency Enhancement by Organic Photosensitizer–Coadsorbent Intermolecular Interaction (2018) (39)
Tuning structural isomers of phenylenediammonium to afford efficient and stable perovskite solar cells and modules (2021) (39)
Single-crystalline TiO2 nanoparticles for stable and efficient perovskite modules (2022) (39)
Rationalizing the Molecular Design of Hole‐Selective Contacts to Improve Charge Extraction in Perovskite Solar Cells (2019) (39)
Density Functional Study of Alkyne to Vinylidene Rearrangements in [(Cp)(PMe3)2Ru(HC⋮CR)]+ (R = H, Me) (2002) (39)
Multication perovskite 2D/3D interfaces form via progressive dimensional reduction (2021) (38)
Structural and electronic properties of dye-sensitized TiO2 for solar cell applications: from single molecules to self-assembled monolayers (2016) (38)
Penning ionization of N2O molecules by He*(2(3,1)S) and Ne*(3P2,0) metastable atoms: a crossed beam study. (2005) (38)
MAPbI3-xClx Mixed Halide Perovskite for Hybrid Solar Cells: The Role of Chloride as Dopant on the Transport and Structural Properties. (2014) (38)
Charge Localization, Stabilization, and Hopping in Lead Halide Perovskites: Competition between Polaron Stabilization and Cation Disorder (2019) (38)
Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States. (2014) (38)
High Open-Circuit Voltages: Evidence for a Sensitizer-Induced TiO2 Conduction Band Shift in Ru(II)-Dye Sensitized Solar Cells (2013) (37)
Modeling the effect of ionic additives on the optical and electronic properties of a dye-sensitized TiO2 heterointerface: absorption, charge injection and aggregation (2013) (37)
Unexpectedly high second-order nonlinear optical properties of simple Ru and Pt alkynyl complexes as an analytical springboard for NLO-active polymer films. (2014) (37)
Chlorine Incorporation in the CH3NH3PbI3 Perovskite: Small Concentration, Big Effect. (2017) (37)
An inconvenient influence of iridium(III) isomer on OLED efficiency. (2010) (36)
Sterically demanded unsymmetrical zinc phthalocyanines for dye-sensitized solar cells (2013) (36)
Metal‐Free Benzodithiophene‐Containing Organic Dyes for Dye‐Sensitized Solar Cells (2013) (36)
Superatomic Two-Dimensional Semiconductor. (2018) (36)
Understanding Performance Limiting Interfacial Recombination in pin Perovskite Solar Cells (2022) (35)
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) (2007) (35)
Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells (2016) (35)
Energy Level Tuning at the MAPbI3 Perovskite/Contact Interface Using Chemical Treatment (2019) (35)
A Solvent Free Synthetic Route for Cerium(IV) Metal-Organic Frameworks with UiO-66 Architecture and Their Photocatalytic Application. (2019) (34)
Penning ionization of N2O molecules by He*(2(3,1)S) and Ne*(3P2,0) metastable atoms: theoretical considerations about the intermolecular interactions. (2005) (34)
An integrated computational tool for the study of the optical properties of nanoscale devices: application to solar cells and molecular wires (2007) (34)
Effect of Sensitizer Structure and TiO2 Protonation on Charge Generation in Dye-Sensitized Solar Cells (2014) (33)
Dynamical density functional study of acetylene to vinylidene isomerization in (Cp)(CO)2Mn(HC≡CH) (2002) (33)
Water-Stable DMASnBr3 Lead-Free Perovskite for Effective Solar-Driven Photocatalysis. (2020) (33)
Band Gap Engineering in MASnBr3 and CsSnBr3 Perovskites: Mechanistic Insights through the Application of Pressure. (2019) (33)
Efficient blue light-emitting diodes based on a classical “push–pull” architecture molecule 4,4′-di-(2-(2,5-dimethoxyphenyl)ethenyl)-2,2′-bipyridine (2006) (33)
First-Principles Computational Modeling of Fluorescence Resonance Energy Transfer in Co-Sensitized Dye Solar Cells. (2012) (33)
vskite single crystals : surface photophysics and their interaction with the environment † (2015) (33)
Clues from defect photochemistry (2018) (33)
Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches (2004) (32)
Role of ligand bending in the photodissociation of O2 vs CO-heme: a time-dependent density functional study. (2003) (32)
Spectroscopic properties of cyclometallated iridium complexes by TDDFT (2009) (31)
Structural and electronic properties of photoexcited TiO2 nanoparticles from first principles. (2015) (31)
Ab initio prediction of the emission color in phosphorescent iridium(III) complexes for OLEDs. (2008) (31)
Reconstruction of frozen-core all-electron orbitals from pseudo-orbitals (2001) (30)
Universal approach toward high-efficiency two-dimensional perovskite solar cells via a vertical-rotation process (2020) (30)
An Oxa[5]helicene-Based Racemic Semiconducting Glassy Film for Photothermally Stable Perovskite Solar Cells (2019) (30)
Acid-base properties of the N3 ruthenium(II) solar cell sensitizer: a combined experimental and computational analysis. (2012) (30)
Impact of Spin-Orbit Coupling on Photocurrent Generation in Ruthenium Dye-Sensitized Solar Cells. (2014) (29)
Computational Modeling of Isoindigo-Based Polymers Used in Organic Solar Cells (2013) (29)
A simple synthetic route to obtain pure trans-ruthenium(II) complexes for dye-sensitized solar cell applications. (2013) (29)
Graphene–organic hybrids as processable, tunable platforms for pH-dependent photoemission, obtained by a new modular approach (2012) (29)
A Joint Experimental and Theoretical Investigation on Nonlinear Optical (NLO) Properties of a New Class of Push–Pull Spirobifluorene Compounds (2010) (29)
Effect of the anchoring group in the performance of carbazole-phenothiazine dyads for dye-sensitized solar cells (2015) (29)
A model potential for acetonitrile: from small clusters to liquid. (2013) (28)
Quaterpyridine ligands for panchromatic Ru(II) dye sensitizers. (2012) (28)
Modeling materials and processes in dye-sensitized solar cells: understanding the mechanism, improving the efficiency. (2014) (28)
Electronic structure of MAPbI3 and MAPbCl3: importance of band alignment (2019) (28)
Large-scale GW-BSE calculations with N3 scaling: Excitonic effects in dye-sensitized solar cells (2016) (27)
Influence of Disorder and Anharmonic Fluctuations on the Dynamical Rashba Effect in Purely Inorganic Lead-Halide Perovskites (2018) (27)
Synthesis, size-dependent optoelectronic and charge transport properties of thieno(bis)imide end-substituted molecular semiconductors (2013) (27)
Charge-displacement analysis for excited states. (2014) (27)
First principles modelling of perovskite solar cells based on TiO2 and Al2O3: stability and interfacial electronic structure (2017) (27)
Energy Level Alignment at Titanium Oxide−Dye Interfaces: Implications for Electron Injection and Light Harvesting (2015) (27)
Role of hot singlet excited states in charge generation at the black dye/TiO2 interface. (2013) (26)
Physicochemical Investigation of the Panchromatic Effect on β-Substituted ZnII Porphyrinates for DSSCs: The Role of the π Bridge between a Dithienylethylene Unit and the Porphyrinic Ring (2014) (26)
Computational modeling of single- versus double-anchoring modes in di-branched organic sensitizers on TiO2 surfaces: structural and electronic properties. (2014) (26)
Functionalized Ruthenium Dialkynyl Complexes with High Second-Order Nonlinear Optical Properties and Good Potential as Dye Sensitizers for Solar Cells (2015) (26)
Light-Induced Formation of Pb3+ Paramagnetic Species in Lead Halide Perovskites (2018) (26)
Full Quantum Mechanical Investigation of the Unimolecular versus Bimolecular Acetylene to Vinylidene Rearrangement in the Prototype trans-Cl-Rh(Pi-Pr3)2 Complex (2007) (26)
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. (2012) (25)
Effect of molecular fluctuations on hole diffusion within dye monolayers (2014) (25)
Computational Spectroscopy Characterization of the Species Involved in Dye Oxidation and Regeneration Processes in Dye-Sensitized Solar Cells (2011) (25)
Pyridine-EDOT Heteroarylene-Vinylene Donor-Acceptor Polymers (2010) (25)
Surface Reconstruction Engineering with Synergistic Effect of Mixed‐Salt Passivation Treatment toward Efficient and Stable Perovskite Solar Cells (2021) (24)
An integrated experimental and theoretical approach to the spectroscopy of organic-dye-sensitized TiO₂ heterointerfaces: disentangling the effects of aggregation, solvation, and surface protonation. (2014) (24)
An EFISH, Theoretical, and PGSE NMR Investigation on the Relevant Role of Aggregation on the Second Order Response in CHCl3 of the Push―Pull Chromophores [5-[[4'-(Dimethylamino)phenyl]ethynyl]-15-[(4 -nitrophenyl)ethynyl]-10,20-diphenylporphyrinate] M(II) (M = Zn, Ni) (2009) (24)
New Fullerene Derivative as an n‐Type Material for Highly Efficient, Flexible Perovskite Solar Cells of a p‐i‐n Configuration (2020) (24)
Charge localization and trapping at surfaces in lead-iodide perovskites: the role of polarons and defects (2020) (24)
π-Core tailoring for new high performance thieno(bis)imide based n-type molecular semiconductors. (2013) (24)
Outstanding Passivation Effect by a Mixed-Salt Interlayer with Internal Interactions in Perovskite Solar Cells (2020) (24)
Triphenylamine‐functionalized corrole sensitizers for solar‐cell applications (2015) (24)
Exploring the Limits of Three-Dimensional Perovskites: The Case of FAPb1–xSnxBr3 (2018) (24)
Benzodithiophene based organic dyes for DSSC: Effect of alkyl chain substitution on dye efficiency (2015) (24)
Trends in Perovskite Solar Cells and Optoelectronics: Status of Research and Applications from the PSCO Conference (2017) (24)
First-Principles Modeling of Core/Shell Quantum Dot Sensitized Solar Cells (2015) (23)
Ab initio molecular dynamics simulations of organometallic reactivity (2006) (23)
Tuning halide perovskite energy levels (2021) (23)
Halogen‐Bonded Hole‐Transport Material Suppresses Charge Recombination and Enhances Stability of Perovskite Solar Cells (2021) (23)
Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate (2016) (23)
Cobalt Polypyridyl Complexes as Transparent Solution‐Processable Solid‐State Charge Transport Materials (2016) (22)
New thiocyanate-free ruthenium(II) sensitizers with different pyrid-2-yl tetrazolate ligands for dye-sensitized solar cells. (2015) (22)
Experimental Strategy and Mechanistic View to Boost the Photocatalytic Activity of Cs3Bi2Br9 Lead‐Free Perovskite Derivative by g‐C3N4 Composite Engineering (2021) (22)
A new terpyridine cobalt complex redox shuttle for dye-sensitized solar cells (2013) (22)
Near-infrared absorbing unsymmetrical Zn(II) phthalocyanine for dye-sensitized solar cells (2013) (22)
Coordination and Haptotropic Rearrangement of Cr(CO)3 on (n,0) Nanotube Sidewalls: A Dynamical Density Functional Study (2004) (22)
A Vinylene-Linked Benzo(1,2-b:4,5-b')dithiophene-2,1,3-Benzothiadiazole Low-Bandgap Polymer (2012) (21)
Acetylene to vinylidene rearrangements on electron rich d6 metal centers: a density functional study. (2004) (21)
Shape and morphology effects on the electronic structure of TiO(2) nanostructures: from nanocrystals to nanorods. (2014) (21)
Synthesis, Properties, and Modeling of Cs1–xRbxSnBr3 Solid Solution: A New Mixed-Cation Lead-Free All-Inorganic Perovskite System (2019) (21)
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 (2012) (21)
Thiocyanate-free ruthenium(II) sensitizers for dye-sensitized solar cells based on the cobalt redox couple. (2014) (20)
Electronic and optical properties of dye-sensitized TiO₂ interfaces. (2014) (20)
An investigation on the second order nonlinear optical response of tris-cyclometallated Ir(III) complexes with variously substituted 2-phenylpyridines. (2013) (20)
Heteroaromatic Donor–Acceptor π‐Conjugated 2,2′‐Bipyridines (2008) (19)
Towards molecular design rationalization in branched multi-thiophene semiconductors: the 2-thienyl-persubstituted alpha-oligothiophenes. (2010) (19)
DFT/TDDFT study of the adsorption of N3 and N719 dyes on ZnO(101̅0) surfaces. (2014) (19)
Ab Initio Simulation of the Absorption Spectra of Photoexcited Carriers in TiO2 Nanoparticles. (2016) (19)
Computational Investigations on Organic Sensitizers for Dye-Sensitized Solar Cell (2012) (19)
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 (2009) (19)
Everything you always wanted to know about black dye (but were afraid to ask): a DFT/TDDFT investigation. (2013) (18)
Bistriphenylamine-based organic sensitizers with high molar extinction coefficients for dye-sensitized solar cells (2012) (18)
Oligothiophenes nano-organized on a cyclotetrasiloxane scaffold as a model of a silica-bound monolayer: evidence for intramolecular excimer formation. (2009) (18)
Ab initio molecular dynamics simulations of elimination reactions in water solution: exploring the borderline region between the E1cb and E2 reaction mechanisms. (2006) (18)
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. (2012) (18)
Engineering of Ru(II) dyes for interfacial and light-harvesting optimization. (2014) (18)
Pyridine-N-Oxide 2-Carboxylic Acid: An Acceptor Group for Organic Sensitizers with Enhanced Anchoring Stability in Dye-Sensitized Solar Cells (2014) (17)
Transition Dipole Moments of n = 1, 2, and 3 Perovskite Quantum Wells from the Optical Stark Effect and Many-Body Perturbation Theory. (2020) (17)
Energy vs Charge Transfer in Manganese-Doped Lead Halide Perovskites (2021) (17)
Photophysical and Electrochemical Properties of Thiophene‐Based 2‐Arylpyridines (2011) (17)
Theoretical Investigations of the Effects of J-Aggregation on the Linear and Nonlinear Optical Properties of E-4-(4-Dimethylaminostyryl)-1-methylpyridinium (DAMS + ) (2008) (17)
Introduction of a Bifunctional Cation Affords Perovskite Solar Cells Stable at Temperatures Exceeding 80 °C (2019) (16)
A simple all-solution approach to the synthesis of large ZnO nanorod networks (2015) (16)
Investigating Charge Dynamics in Halide Perovskite Sensitized Mesostructured Solar Cells (2014) (16)
Electronic Properties and Carrier Trapping in Bi and Mn Co-doped CsPbCl3 Perovskite (2020) (16)
New terpyridine-based ruthenium complexes for dye sensitized solar cells applications (2016) (16)
Carbazole-based sensitizers for potential application to dye sensitized solar cells (2015) (16)
The effect of TiO2 surface on the electron injection efficiency in PbS quantum dot solar cells: a first-principles study. (2015) (16)
DFT/TDDFT investigation of the stepwise deprotonation in tetracycline: pKa assignment and UV–vis spectroscopy (2012) (16)
Combined Computational and Experimental Investigation on the Nature of Hydrated Iodoplumbate Complexes: Insights into the Dual Role of Water in Perovskite Precursor Solutions (2020) (15)
Optoelectronic properties of (ZnO)60 isomers. (2012) (15)
First-Principles Molecular Dynamics (2011) (15)
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). (2006) (15)
A combined molecular dynamics and computational spectroscopy study of a dye-sensitized solar cell (2011) (15)
Unconventional Thin Film Photovoltaics (2016) (14)
Theoretical investigation of the structural and electronic properties of luteolin, apigenin and their deprotonated species (2008) (14)
Riding the New Wave of Perovskites (2017) (14)
Photoinduced Energy Shift in Quantum-Dot-Sensitized TiO2: A First-Principles Analysis. (2015) (13)
pH‐Sensitive Bis(2,2′:6′,2"‐terpyridine)ruthenium(II) Complexes – A DFT/TDDFT Investigation of Their Spectroscopic Properties (2011) (13)
Stability of ruthenium/organic dye co-sensitized solar cells: a joint experimental and computational investigation (2014) (13)
Composition-Dependent Struggle between Iodine and Tin Chemistry at the Surface of Mixed Tin/Lead Perovskites (2021) (13)
Selective TDDFT with automatic removal of ghost transitions: application to a perylene-dye-sensitized solar cell model. (2012) (13)
The unexpected similar second-order NLO response for nearly planar and largely twisted push-pull stilbazole chromophores: EFISH and theoretical TD-DFT evidence. (2005) (13)
Strong Electron Localization in Tin Halide Perovskites (2021) (13)
Decoding ultrafast polarization responses in lead halide perovskites by the two-dimensional optical Kerr effect (2020) (13)
Modulating Band Alignment in Mixed Dimensionality 3D/2D Perovskites by Surface Termination Ligand Engineering (2020) (12)
Charge Carriers Are Not Affected by the Relatively Slow-Rotating Methylammonium Cations in Lead Halide Perovskite Thin Films (2019) (12)
Comparing the excited-state properties of a mixed-cation-mixed-halide perovskite to methylammonium lead iodide. (2020) (12)
Acid–base chemistry of luteolin and its methyl-ether derivatives: A DFT and ab initio investigation (2008) (12)
Observation of large Rashba spin–orbit coupling at room temperature in compositionally engineered perovskite single crystals and application in high performance photodetectors (2021) (12)
Assessment of new gem-silanediols as suitable sensitizers for dye-sensitized solar cells (2013) (12)
A Conversation with Michael Grätzel (2017) (12)
Suppression of Tin Oxidation by 3D/2D Perovskite Interfacing (2021) (12)
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 (2002) (12)
Mechanism of the initial conformational transition of a photomodulable peptide. (2005) (11)
Quantitative structure–property relationship modeling of ruthenium sensitizers for solar cells applications: novel tools for designing promising candidates (2015) (11)
Merging of E2 and E1cb Reaction Mechanisms: A Combined Theoretical and Experimental Study (2009) (11)
Effect of Structural Dynamics on the Opto-Electronic Properties of Bare and Hydrated ZnS QDs (2014) (11)
Formation of Color Centers in Lead Iodide Perovskites: Self-Trapping and Defects in the Bulk and Surfaces (2020) (11)
A density functional study on the Pt(0)-catalysed hydrosilylation of ethylene (2003) (11)
Intramolecular Coupling of η2-Iminoacyls on Zirconium Bis(aryloxides) and Calix[4]arenes: Revised Mechanism by DFT Calculations and Car−Parrinello Molecular Dynamics Simulations (2005) (11)
Structural and Optical Properties of Solvated PbI2 in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite Precursors (2020) (10)
DFT Investigation of Ligand-Based Reduction of CO2 to CO on an Anionic Niobium Nitride Complex: Reaction Mechanism and Role of the Na+ Counterion (2011) (10)
Optical absorption spectrum of the N3 solar cell sensitizer by second-order multireference perturbation theory (2016) (10)
The Prospect of Lead-Free Perovskite Photovoltaics (2021) (10)
Synthesis by MW-assisted direct arylation, side-arms driven self-assembly and functional properties of 9,10-dithienylanthracene orthogonal materials (2014) (10)
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. (2010) (10)
Alignment of energy levels in dye/semiconductor interfaces by GW calculations: Effects due to coadsorption of solvent molecules (2014) (9)
Cr(CO)3-activated Diels-Alder reaction on single-wall carbon nanotubes: a DFT investigation. (2009) (9)
Mo6S3Br6: An Anisotropic 2D Superatomic Semiconductor (2019) (9)
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 (2003) (9)
A ruthenium tetrazole complex-based high efficiency near infrared light electrochemical cell. (2017) (9)
Organic Dyes Containing A Triple Bond Spacer for Dye Sensitized Solar Cells: A Combined Experimental and Theoretical Investigation (2011) (9)
A plane wave implementation of the polarizable continuum model (2000) (9)
Novel heteroleptic Ru(II) complexes: synthesis, characterization and application in dye-sensitized solar cells. (2015) (9)
Origin of pressure-induced band gap tuning in tin halide perovskites (2020) (8)
A dynamical density functional study of CO insertion into the metal–alkyl bond in Ti(Cp)2(CH3)2 (2001) (8)
The nature of the lead-iodine bond in PbI2: A case study for the modelling of lead halide perovskites (2019) (8)
Stability of Tin- versus Lead-Halide Perovskites: Ab Initio Molecular Dynamics Simulations of Perovskite/Water Interfaces (2022) (8)
Design of Ru(II) sensitizers endowed by three anchoring units for adsorption mode and light harvesting optimization (2014) (8)
In fl uence of Surface Termination on the Energy Level Alignment at the CH 3 NH 3 PbI 3 Perovskite / C 60 Interface (2017) (8)
Boron Functionalization and Unusual B–C Bond Activation in Rhodium(III) and Iridium(III) Complexes with Diphenylbis(pyrazolylborate) Ligands (Ph2Bp) (2013) (8)
Theoretical study of acetylide complexes of early transition metals (1997) (7)
First-Principles Molecular Dynamics in Metal-Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals. (2021) (7)
Reaction Mechanism of Photocatalytic Hydrogen Production at Water/Tin Halide Perovskite Interfaces (2022) (7)
Hierarchical Coherent Phonons in a Superatomic Semiconductor (2019) (7)
A dynamic density functional study of the stepwise migratory insertion of isocyanides into zirconium-carbon bonds anchored to a calix[4]arene moiety (2002) (7)
Role of spacer cations and structural distortion in two-dimensional germanium halide perovskites (2021) (7)
Energy Research Outlook. What to Look for in 2018 (2018) (7)
Perovskite Solar Cells on Their Way to the Market (2017) (6)
Dynamical Rashba Band Splitting in Hybrid Perovskites Modeled by Local Electric Fields (2018) (6)
Bi-functional Interfaces by Poly-Ionic Liquid Treatment in Efficient pin and nip Perovskite Solar Cells (2021) (6)
Ab Initio Modeling of Solar Cell Dye Sensitizers: The Hunt for Red Photons Continues (2019) (6)
Thermal Fluctuations on Förster Resonance Energy Transfer in Dyadic Solar Cell Sensitizers: A Combined Ab Initio Molecular Dynamics and TDDFT Investigation (2015) (6)
Interface Electrostatics of Solid-State Dye-Sensitized Solar Cells: A Joint Drift-Diffusion and Density Functional Theory Study (2019) (6)
A combined experimental and theoretical approach revealing a direct mechanism for bifunctional water splitting on doped copper phosphide. (2020) (6)
Oxidative addition of SiH4 to Pt(PH3)2: a dynamical density functional study (2002) (6)
Critical Role of Protons for Emission Quenching of Indoline Dyes in Solution and on Semiconductor Surfaces (2020) (6)
Monitoring the intramolecular charge transfer process in the Z907 solar cell sensitizer: a transient Vis and IR spectroscopy and ab initio investigation. (2015) (6)
A DFT investigation of base-catalyzed β-elimination reactions in water solution for systems activated by the pyridine ring: Theory vs. experiment (2008) (6)
A theoretical investigation of the Chalk-Harrod and modified Chalk-Harrod mechanisms involved in hybrid integrated circuit building (2004) (6)
From the LiI-(CH3CN)1–10 small clusters to the solvation process in acetonitrile solutions of lithium iodide (2016) (5)
Iodide vs Chloride: The Impact of Different Lead Halides on the Solution Chemistry of Perovskite Precursors (2021) (5)
Perovskite Solar Cells in the Public Domain as the Community Gears Up for Technical Advances (2018) (5)
Cation Engineering for Resonant Energy Level Alignment in Two-Dimensional Lead Halide Perovskites. (2021) (5)
Celebrating 10 Years of Perovskite Photovoltaics (2019) (5)
Quantitative structure‐property relationship modeling of small organic molecules for solar cells applications (2018) (4)
Designing New Indene-Fullerene Derivatives as Electron-Transporting Materials for Flexible Perovskite Solar Cells (2021) (4)
In situ cadmium surface passivation of perovskite nanocrystals for blue LEDs (2021) (4)
DFT studies of β-elimination reactions in water solution with different bases: Theory vs experiment (2010) (4)
A computational approach to the electronic, optical and acid–base properties of Ru(II) dyes for photoelectrochemical solar cells applications (2014) (4)
Glutathione transferase: A first-principles study of the active site (2000) (4)
1.4 FIRST-PRINCIPLES MOLECULAR DYNAMICS (2005) (4)
A DYNAMICAL DENSITY FUNCTIONAL STUDY OF CO MIGRATION IN THE REPPE CARBONYLATION (1998) (4)
First-Principles Modeling of Organohalide Thin Films and Interfaces (2016) (3)
Role of Terminal Group Position in Triphenylamine-Based Self-Assembled Hole-Selective Molecules in Perovskite Solar Cells. (2022) (3)
Chapter 8:First Principles Modeling of Perovskite Solar Cells: Interplay of Structural, Electronic and Dynamical Effects (2016) (3)
Water‐Stable DMASnBr 3 Lead‐Free Perovskite for Effective Solar‐Driven Photocatalysis (2020) (3)
Halide-driven formation of lead halide perovskites: insight from ab initio molecular dynamics simulations (2021) (3)
The Origin of Broad Emission in ⟨100⟩ Two-Dimensional Perovskites: Extrinsic vs Intrinsic Processes (2022) (3)
Modeling Mesoporous Nanoparticulated TiO2 Films through Nanopolyhedra Random Packing (2015) (3)
Achieving Air/Water Stable and Photocatalytically Active Ge-Containing 2D Halide Perovskites by Organic Spacer Engineering (2022) (2)
Publisher Correction: Large electrostrictive response in lead halide perovskites (2018) (2)
We Editors Are Authors, Too (2019) (2)
Stable Ligand Coordination at the Surface of Colloidal CsPbBr3 Nanocrystals (2019) (2)
The effect of TiO 2 surface on the electron injection efficiency in PbS quantum dot solar cells : a first-principles study † (2015) (2)
Tetrazole-Substituted Isomeric Ruthenium Polypyridyl Complexes for Low Overpotential Electrocatalytic CO2 Reduction (2021) (2)
Role of the Alkali Metal Cation in the Early Stages of Crystallization of Halide Perovskites (2022) (2)
Real Space-Real Time Evolution of Excitonic States Based on the Bethe-Salpeter Equation Method. (2021) (2)
Erratum: “Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water” [J. Chem. Phys. 120, 8632 (2004)] (2006) (2)
Prospects and challenges of quantum emitters in perovskites nanocrystals (2022) (2)
Combination of a large cation and coordinating additive improves carrier transport properties in quasi-2D perovskite solar cells (2021) (2)
The Ferroelectric–Ferroelastic Debate about Metal Halide Perovskites (2022) (2)
A solar concentrator/receiver/storage/reactor system for thermochemical splitting cycles based on perovskites (2021) (2)
Publishing Hybrid/Organic Photovoltaics Papers in ACS Energy Letters (2016) (2)
Modelling the Interaction between Carboxylic Acids and Zinc Oxide: Insight into Degradation of ZnO Pigments (2022) (1)
Defect Formation and Healing at Grain Boundaries in Lead-Halide Perovskites (2022) (1)
Effect of electronic doping and traps on carrier dynamics in tin halide perovskites (2022) (1)
Air- and water-stable and photocatalytically active germanium-based 2D perovskites by organic spacer engineering (2023) (1)
Solvent dependent iodide oxidation in metal-halide perovskite precursor solutions. (2023) (1)
Highly Efficient Solar Cells Using Organic Dyes with Amorphous Moiety (2006) (1)
Transient absorption spectroscopy of a heteroaromatic donor–acceptor-π-conjugated 2,2′-bipyridine dye (2011) (1)
Cubic or Not Cubic? Combined Experimental and Computational Investigation of the Short-Range Order of Tin Halide Perovskites (2023) (1)
Electric Properties of Organic–Inorganic Halide Perovskites and Their Role in the Working Principles of Perovskite-Based Solar Devices (2017) (1)
Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers (2018) (1)
TDDFT Modeling of Spin-Orbit Coupling inRuthenium and Osmium Solar Cell Sensitizers (2014) (1)
Heterovalent Tin Alloying in Layered MA3Sb2I9 Thin Films: Assessing the Origin of Enhanced Absorption and Self-Stabilizing Charge States (2022) (1)
Modeling titanium dioxide nanostructures for photocatalysis and photovoltaics (2022) (1)
Science in the Age of Digital Networking. (2015) (1)
The Revival of Metal-Halide Perovskites Transistors (2022) (1)
A Conversation with Henry Snaith (2017) (1)
Ultrafast THz Fingerprints of Large Polaron formation in Lead-Halide Perovskites (2018) (0)
Chemical Structures of the Organic D 9 L 6 , D 21 L 6 , and D 25 L 6 Dyes (2012) (0)
Intermolecular Interactions of A-Site Cations Modulate Stability of 2D Metal Halide Perovskites (2022) (0)
Title Broadband Emission in Two-Dimensional HybridPerovskites : The Role of Structural Deformation (2018) (0)
The Effect of TiO 2 Morphology on the Electron Injection Efficiency in PbS Quantum Dot Solar Cells : a First-Principles Study (2014) (0)
Martensitic fcc-hcp transformation pathway in solid krypton and xenon and its effect on their equations of state (2022) (0)
The Impact of Machine Learning in Energy Materials Research: The Case of Halide Perovskites (2023) (0)
Advances and Obstacles on Perovskite Solar Cell Research from Material Properties to Photovoltaic Function T (2017) (0)
The dependence of the spectroscopic properties of orcein dyes on solvent proticity: insights from theory and experiments. (2021) (0)
Tuning the Structural Isomers of Phenylenediammonium Cations to Afford Efficient and Stable Perovskite Solar Cells and Modules (2021) (0)
Ultrafast photophysics of metal halide perovskite multiple quantum wells: device implications and reconciling band alignment (2019) (0)
Defect Photochemistry of Lead-Halide Perovskites (2018) (0)
Modification of a Buried Interface with Bulky Organic Cations for Highly Stable Flexible Perovskite Solar Cells (2022) (0)
The Prospect of Lead-Free Perovskite Photovoltaics (2021) (0)
Unique Chiro-optical Properties of the Weakly-2D (R-/S-MBA)2CuBr4 Hybrid Material (2023) (0)
Single-crystalline TiO2 Nanoparticles for Narrowing the Scalability Gap towards Stable and Efficient Perovskite Modules (2021) (0)
A photoelectrochemical investigation of push-pull Zn(II) porphyrins as potential photosensitizers for dye-sensitized solar cells. (2010) (0)
Correction to “Computational Investigation of Dye–Iodine Interactions in Organic Dye-Sensitized Solar Cells” (2012) (0)
Evolution of Perovskite Solar Cells: Lessons Learned from Hybrid/Organic Photovoltaics (2020) (0)
Enhanced Stability of MAPbI3 Perovskite Films with Zirconium Phosphate‐Phosphonomethylglycine Nanosheets as Additive (2021) (0)
Dynamics of electron transfer reactions in sensitized mesoscopic solar cells (2015) (0)
Corrigendum to “Benzodithiophene based organic dyes for DSSC: Effect of alkyl chain substitution on dye efficiency” (2016) (0)
DFT study of the MAPbI3/TiO2 interface on (001) anatase (2017) (0)
Phonon Analysis of 2D Organic‐Halide Perovskites in the Low‐ and Mid‐IR Region (2022) (0)
(In-)Stability of Tin Halide Perovskites: Ab Initio Molecular Dynamics Simulations of Perovskite/Water Interfaces (2022) (0)
Hybrid Low Bandgap Pyridine Based Vinylene Donor-Acceptor Conjugated Polymers for Bulk Heterojunction Solar Cells (2011) (0)
First Principles Modeling of Mixed 2D/3D Organohalide Perovskites (2018) (0)
Formation of a Mixed Valence Sn3F8 Phase May Explain the SnF2 Stabilizing Role in Tin-Halide Perovskites (2023) (0)
Photoluminescence Intensity Enhancement in Tin Halide Perovskites (2022) (0)
Ruthenium sensitizers based on heteroaromatic conjugated bypiridines for dye-sensitized solar cells (2008) (0)
Nonlinear optical properties of cyclometallated Ir(III) complexes: A combined experimental and TDDFT investigation (2007) (0)
New push-pull Zn(II) porphyrins as potential photosensitizers for DSSC (2010) (0)
Theoretical Analysis on Mechanisms Implied in Hybrid Integrated Circuit Building (2003) (0)
Merging of E 2 and E 1 cb Reaction Mechanisms : A Combined Theoretical and Experimental Study (2009) (0)
Theoretical Investigation of Interface Electrostatics of Solid-State Dye-Sensitized Solar cells (2019) (0)
Large polaron evidence in the ultrafast THz response of Lead-Halide Perovskites (2019) (0)
In fl uence of the dye molecular structure on the TiO 2 conduction band in dye-sensitized solar cells : disentangling charge transfer and electrostatic e ff ects † (2012) (0)
Functionalized BODIPYs as Tailor‐Made and Universal Interlayers for Efficient and Stable Organic and Perovskite Solar Cells (2022) (0)
Defect photophysics of metal-halide pero (2018) (0)
Cover Picture: Spider‐Like Oligothiophenes (Chem. Eur. J. 2/2008) (2008) (0)
Abstract Submitted for the MAR08 Meeting of The American Physical Society Influence of the Sensitizer Protonation and Adsorption Mode on the Efficiency of Dye-sensitized solar cells (2012) (0)
The role of the metal and of the solvent on the second order nlo response of [5-[[4’-(dimethylamino)phenyl]ethynyl]-15- [(4’’-nitrophenyl)ethynyl]-10,20- diphenylporphinato]m(ii) (m = ni, zn): a dft, tddft and efish investigation (2007) (0)
Polarization Dressed Light Propagation in Lead Halide Perovskites (2020) (0)
Dimer formation for Indoline Dyes in Solutions and Proton Impact on Surfaces (2015) (0)
Influence of the Sensitizer Protonation and Adsorption Mode on the Efficiency of Dye-sensitized solar cells (2008) (0)
Push-pull ZnII-porphyrin, meso-substituted with a benzodithiophene spacer, as promising sensitizer in Dye-sensitized solar cell (2011) (0)
Decoding Nonlinear Polarization Responses in Lead Halide Perovskites via Two-Dimensional Optical Kerr Spectroscopy (2020) (0)
Computational modelling of HTM/Perovskite interface: The role of methylammonium cation (2019) (0)
Emerging synchrotron techniques for characterization of energy materials and devices (2019) (0)
Stabilizing Tin-Iodide Perovskites: A Desperate Case? (2019) (0)
A theoretical and experimental investigation upon the second order NLO response of push-pull Zn(II) and Ni(II) porphinato complexes. (2008) (0)
Oligothiophenes nanoorganised on a cyclotetrasiloxane scaffold as model of a silica bound monolayer: evidence for intra-molecular excimer formation (2009) (0)
Defect Photochemistry of Lead-Halide Perovskites (2018) (0)
Origin of high open circuit voltage in lead-halide perovskite solar cells (2018) (0)
Density Functional Theory modeling of the structural and isotopic properties of ZnO surfaces (2021) (0)
Defects in Lead Halide Perovskites: a Computational Perspective (2018) (0)
Modeling organohalide perovskites for photovoltaic applications: From materials to interfaces (2015) (0)
Supporting information : Influence of Disorder and Anharmonic Fluctuations on the Dynamical Rashba Effect in Purely Inorganic Lead-Halide Perovskites (2018) (0)
Abstract Submitted for the MAR08 Meeting of The American Physical Society Influence of the Sensitizer Protonation and Adsorption Mode on the Efficiency of Dye-sensitized solar cells ANNABELLA (2021) (0)
The Role of Host-Dopant Dative Bonding in the Molecular Doping of Tin-Lead Perovskites (2022) (0)
Defects, Surfaces and Surface Defects in Metal-halide Perovskites (2018) (0)
From Perovskite Photovoltaics to Perovskite Photocatalysis: New challenges for modeling (and some exciting result) (2022) (0)
Defect photophysics of metal-halide pero (2018) (0)
Spectroscopy of d6 Ru and Ir polypyridyl complexes for solar cells and Oled applications: insights from theory. (2007) (0)
Water stable tin-halide perovskites and other surprises: Applications to Photovoltaics and Photocatalysis (2022) (0)
Amolecularly engineered hole-transporting material for e cient perovskite solar cells (2016) (0)
Controlling competing photochemical reactions stabilizes perovskite solar cells (2019) (0)
The impact of metal ions doping on the defect chemistry of methylammonium lead iodide (2018) (0)

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What Schools Are Affiliated With Filippo De Angelis?

Filippo De Angelis is affiliated with the following schools:

Scuola Normale Superiore di Pisa
University of Perugia
École Polytechnique Fédérale de Lausanne
Princeton University
University of Valencia
KTH Royal Institute of Technology
Sapienza University of Rome
Kwame Nkrumah University of Science and Technology
University of Bologna
King Saud University