Eduardo Fabiano

Affiliated Researcher

Contacts

+39 0832 1816 269

iit Publications

2017 Dispersion corrections applied to the TCA family of exchange-correlation functionals
2017 Effects of donor position on dibenzofulvene-based organic dyes for photovoltaics
2017 Electrostatic Mechanophores in Tuneable Light-Emitting Piezopolymer Nanowires
2017 Jellium-with-gap model applied to semilocal kinetic functionals
2017 Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals
2017 Modified Fourth-Order Kinetic Energy Gradient Expansion with Hartree Potential-Dependent Coefficients
2017 Orthogonal electronic coupling in multicentre arylamine mixed-valence compounds based on a dibenzofulvene-thiophene conjugated bridge
2016 [1]Benzothieno[3,2-b]benzothiophene-Based Organic Dyes for Dye-Sensitized Solar Cells
2016 Accurate Kohn–Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods
2016 A series of diphenylamine-fluorenone derivatives as potential fluorescent probes for neuroblastoma cell staining
2016 Exploiting Photo- and Electroluminescence Properties of FIrpic Organic Crystals
2016 Hartree potential dependent exchange functional
2016 Improving the Property–Function Tuning Range of Thiophene Materials via Facile Synthesis of Oligo/Polythiophene-S-Oxides and Mixed Oligo/Polythiophene-S-Oxides/Oligo/Polythiophene-S,S-Dioxides
2016 Interaction-Strength Interpolation Method for Main-Group Chemistry: Benchmarking, Limitations, and Perspectives
2016 Kinetic and Exchange Energy Densities near the Nucleus
2016 Kinetic-energy-density dependent semilocal exchange-correlation functionals
2016 Semiclassical atom theory applied to solid-state physics
2016 Semilocal density functional theory with correct surface asymptotics
2016 Synthesis and characterization of a new series of dibenzofulvene based organic dyes for DSSCs
2016 Synthesis and photovoltaic performance of dibenzofulvene-based organic sensitizers for DSSC
2015 Accurate non-covalent interaction energies via an efficient MP2 scaling procedure
2015 Assessment of the TCA functional in computational chemistry and solid-state physics
2015 "darker-than-black" PbS quantum dots: Enhancing optical absorption of colloidal semiconductor nanocrystals via short conjugated ligands
2015 Design and synthesis of fluorenone-based dyes: Two-photon excited fluorescent probes for imaging of lysosomes and mitochondria in living cells
2015 Global hybrids from the semiclassical atom theory satisfying the local density linear response
2015 Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory
2015 Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals
2015 Nanoscale Characterization and Unexpected Photovoltaic Behavior of Low Band Gap Sulfur-Overrich-Thiophene/Benzothiadiazole Decamers and Polymers
2015 Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals
2014 A density difference based analysis of orbital-dependent exchange-correlation functionals
2014 Frozen density embedding with non-integer subsystems' particle numbers
2014 Generalized gradient approximation correlation energy functionals based on the uniform electron gas with gap model
2014 Laplacian-level kinetic energy approximations based on the fourth-order gradient expansion: Global assessment and application to the subsystem formulation of density functional theory
2014 New organic dyes based on a dibenzofulvene bridge for highly efficient dye-sensitized solar cells
2014 Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method
2014 Polymorphism in crystalline microfibers of achiral octithiophene: The effect on charge transport, supramolecular chirality and optical properties
2014 Wave function and density functional theory studies of dihydrogen complexes
2013 Accurate ionization potential of gold anionic clusters from density functional theory and many-body perturbation theory
2013 A simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of the dissociation energy curve of noncovalently-interacting systems
2013 Computational Molecular Photophysics
2013 Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals
2013 Erratum: Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes (Journal of Chemical Physics (2013) 138 (124112))
2013 Erratum: Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form (International Journal of Quantum Chemistry (2013) 113 (673-682))
2013 Fluorine-thiophene-substituted organic dyes for dye sensitized solar cells
2013 Meta-GGA exchange-correlation functional with a balanced treatment of nonlocality
2013 Optimized effective potential method based on spin-resolved components of the second-order correlation energy in density functional theory
2013 Relevance of coordinate and particle-number scaling in density-functional theory
2013 Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes
2013 Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form
2012 Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations
2012 A periodic charge-dipole electrostatic model: Parametrization for silver slabs
2012 Nonuniform scaling applied to surface energies of transition metals
2012 On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies
2012 Semilocal dynamical correlation with increased localization
2012 Spin-dependent gradient correction for more accurate atomization energies of molecules
2012 Theoretical investigation of molecular excited states in polar organic monolayers via an efficient embedding approach
2011 Accurate singlet and triplet excitation energies using the Localized Hartree-Fock Kohn-Sham potential
2011 Correlation energy functional from jellium surface analysis
2011 Exchange-correlation generalized gradient approximation for gold nanostructures
2011 Frozen density embedding calculations with the orbital-dependent localized Hartree-Fock Kohn-Sham potential
2011 Generalized gradient approximations of the noninteracting kinetic energy from the semiclassical atom theory: Rationalization of the accuracy of the frozen density embedding theory for nonbonded interactions
2011 Improving atomization energies of molecules and solids with a spin-dependent gradient correction from one-electron density analysis
2011 Interfacial electronic structure of the dipolar vanadyl naphthalocyanine on Au(111): "Push-Back" vs dipolar effects
2011 Live-Cell-Permeant Thiophene Fluorophores and Cell-Mediated Formation of Fluorescent Fibrils
2011 Nonadiabatic trajectory calculations with ab initio and semiempirical methods
2011 QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution
2011 Semiclassical neutral atom as a reference system in density functional theory
2011 Two-dimensional scan of the performance of generalized gradient approximations with Perdew-Burke-Ernzerhof-like enhancement factor
2010 First disubstituted dibenzothiophene-5,5-dioxide monodispersed molecular materials for efficient blue-electroluminescence
2010 Frozen density embedding with hybrid functionals
2010 Generalized gradient approximation bridging the rapidly and slowly varying density regimes: A PBE-like functional for hybrid interfaces
2010 Monodispersed molecular donors for bulk hetero-junction solar cells: from molecular properties to device performances
2010 The role of exact-exchange in the theoretical description of organic-metal interfaces
2009 Ab initio depolarization in self-assembled molecular monolayers: Beyond conventional density-functional theory
2009 Photoinduced Nonadiabatic Dynamics of 9H-Guanine
2009 Photoinduced Nonadiabatic Dynamics of Pyrimidine Nucleobases: On-the-Fly Surface-Hopping Study with Semiempirical Methods
2009 Structural and electronic properties of gold microclusters: assessment of the localized Hartree–Fock method
2009 Towards an accurate description of the electronic properties of the biphenylthiol/gold interface: The role of exact exchange
2008 Approximate switching algorithms for trajectory surface hopping
2008 Implementation of surface hopping molecular dynamics using semiempirical methods
2008 Nonradiative Deexcitation Dynamics of 9H-Adenine: An OM2 Surface Hopping Study
2008 Torsional effects on excitation energies of thiophene derivatives induced by β-substituents: Comparison between time-dependent density functional theory and approximated coupled cluster approaches
2007 Correction: Bright Oligothiophene N-Succinimidyl Esters for Efficient Fluorescent Labeling of Proteins and Oligonucleotides
2007 Erratum: Optical properties of N-succinimidyl bithiophene and the effects of the binding to biomolecules: Comparison between coupled-cluster and time-dependent density functional theory calculations and experiments (Journal Physical Chemistry B (2006) 110B (18651))
2007 Localized exchange-correlation potential from second-order self-energy for accurate Kohn-Sham energy gap
2006 Bright Oligothiophene N-Succinimidyl Esters for Efficient Fluorescent Labeling of Proteins and Oligonucleotides
2006 Optical properties of N-succinimidyl bithiophene and the effects of the binding to biomolecules: Comparison between coupled-cluster and time-dependent density functional theory calculations and experiments
2006 Theoretical study on N-succinimidyl oligothiophenes: A novel class of materials for biological applications
2006 Torsional potential of π-conjugated molecules using the localized Hartree–Fock Kohn–Sham exchange potential
2005 Nonradiative relaxation in thiophene-S,S-dioxide derivatives: The role of the environment
2005 Theoretical study of singlet and triplet excitation energies in oligothiophenes
2004 Ab-initio study of singlet and triplet excitation energies in oligothiophenes
2004 Self-assembled monolayers of cobalt(II)-(4-tert-butylphenyl)-porphyrins: The influence of the electronic dipole on scanning tunneling microscopy images
2002 Phonons and gluons in the crystalline color superconducting phase of QCD