# Eduardo Fabiano

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**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