A. Vittadini

发表

Chemistry of and on TiO2-anatase surfaces by DFT calculations: a partial review

A. Selloni, M. Casarin, A. Vittadini, 2007 .

Functionalisation of Colloidal Transition Metal Sulphides Nanocrystals: A Fascinating and Challenging Playground for the Chemist

S. Gross, A. Vittadini, Nicola Dengo, 2017 .

Spin-orbit relativistic time-dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiCl4, Ti(eta5-C5H5)Cl3, and Ti(eta5-C5H5)2Cl2.

P. Finetti, M. Casarin, A. Vittadini, 2007, The journal of physical chemistry. A.

Ab initio modeling of TiO2 nanosheets

M. Casarin, A. Vittadini, 2008 .

Hexakis(acetato)oxotetrazinc, a well-tailored molecular model of zinc oxide. An experimental and theoretical investigation of the electronic structure of Zn4O(acetate)6 and ZnO by means of UV and x-ray photoelectron spectroscopies and first principle local density molecular cluster calculations

A. Gulino, R. Bertoncello, M. Casarin, 1992 .

Theoretical study of the chemisorption of CO on Al2O3(0001).

C. Maccato, M. Casarin, A. Vittadini, 2000, Inorganic chemistry.

The adsorption of small molecules on the TiO2 anatase (101) surface by first-principles molecular dynamics

M. Grätzel, A. Selloni, A. Vittadini, 1998 .

Density functional studies of molecular chemisorption on TiO2 (110)

C. Maccato, M. Casarin, A. Vittadini, 1999 .

Temperature-Dependent Self-Assemblies of C60 on (1 × 2)-Pt(110): A STM/DFT Investigation

T. Orzali, M. Casarin, M. Sambi, 2008 .

Strong Bonding of Single C60 Molecules to (1 × 2)-Pt(110): an STM/DFT Investigation.

T. Orzali, M. Casarin, M. Sambi, 2007 .

A DFT-D2 study of formic acid adsorption at smectite edges based on pyrophyllite models

A. Vittadini, D. Forrer, 2019, Chemical Physics Letters.

A molecular cluster approach to the study of the bonding of CO and NH3 to a d10 ion on ZnO(0001) and CuCl(111)

M. Casarin, E. Tondello, A. Vittadini, 1995 .

Coordination chemistry of CO and NH3 on CuCl(111): an experimental and theoretical study of the CO and NH3 bonding to a d10 ion

M. Casarin, E. Tondello, A. Vittadini, 1994 .

Co- and Cu-Doped Titanates: Toward a New Generation of Catalytic Converters

S. Carlotto, M. M. Natile, A. Vittadini, 2014, Catalysis Letters.

Mobility of Au on TiOx Substrates with Different Stoichiometry and Defectivity

F. Sedona, M. Sambi, G. Granozzi, 2008 .

Surface carboxylate species on Cu(100) studied by angle-scanned photoelectron diffraction and LCAO-LDF calculations

L. Caputi, M. Casarin, M. Sambi, 1994 .

Theoretical modeling of the L2,3-edge X-ray absorption spectra of Mn(acac)2 and Co(acac)2 complexes.

S. Carlotto, M. Casarin, M. Sambi, 2016, Physical chemistry chemical physics : PCCP.

Atomic structure and special reactivity toward methanol oxidation of vanadia nanoclusters on TiO2(110).

A. Verdini, S. Agnoli, G. Granozzi, 2013, Journal of the American Chemical Society.

Density functional theory study of formic acid adsorption on anatase TiO2(001): geometries, energetics, and effects of coverage, hydration, and reconstruction.

Xue-qing Gong, A. Selloni, A. Vittadini, 2006, The journal of physical chemistry. B.

Structure and Stability of TiO2-B Surfaces: A Density Functional Study

A. Selloni, M. Casarin, A. Vittadini, 2009 .

A theoretical investigation of the relaxation effects induced on the ZnO(101̄0) surface by the chemisorption of H2 and CO

C. Maccato, M. Casarin, A. Vittadini, 1999 .

Tris(pyrazol-1-yl)borate and tris(pyrazol-1-yl)methane: A DFT study of their different binding capability toward Ag(I) and Cu(I) cations

M. Casarin, C. Pettinari, A. Vittadini, 2009 .

Carbonyl copper(I) complexes with hydrotris(1,2,4-triazolyl)borate, hydrotris(pyrazolyl)borate, and tris(pyrazolyl)methane ligands: a DFT study.

M. Casarin, A. Vittadini, L. Pandolfo, 2009, Physical chemistry chemical physics : PCCP.

Photoemission and STM study of the electronic structure of Nb-doped TiO2

M. Casarin, Y. Dou, A. Vittadini, 2000 .

Effect of Formic Acid on the Outdiffusion of Ti Interstitials at TiO2 Surfaces: A DFT+U Investigation

A. Vittadini, D. Forrer, 2022, Molecules.

On the Effects of Doping on the Catalytic Performance of (La,Sr)CoO3. A DFT Study of CO Oxidation

A. Vittadini, A. Glisenti, 2019, Catalysts.

Synthesis and Development of Four Way Catalysts Starting from Critical Raw Material Free Perovskites: Influence of Doping and Synthesis Conditions

M. M. Natile, A. Vittadini, G. Peron, 2019, Topics in Catalysis.

A theoretical study of the electronic structure of O2 interstitial impurities in silica

M. Casarin, A. Vittadini, D. Falcomer, 2003 .

LCAO-LDA Study of the chemisorption of formate on Cu(110) and Ag(110) surfaces

C. Maccato, M. Casarin, A. Vittadini, 1998 .

Interstitial O3 in silica: a molecular cluster density functional study

M. Casarin, A. Vittadini, D. Falcomer, 2004 .

An experimental and theoretical study of the electronic and molecular structure of [Zn4(?4-S){μ-S2P(OC2H5)2}6]: the first molecular model of ZnS

C. Maccato, M. Casarin, A. Albinati, 2000 .

A Theoretical Study of the H2O and H2S Chemisorption on Cu2O(111)

C. Maccato, M. Casarin, A. Vittadini, 1999 .

SYNTHESIS, X-RAY STRUCTURE AND BONDING OF TRIS(2,2- 6,6-TETRAMETHYLHEPTANE-3,5-DIONATO) BISMUTH(III)

M. Casarin, E. Tondello, A. Vittadini, 1998 .

An Experimental and Theoretical Study of the Electronic Structure of Zinc Thiophenolate-Capped Clusters.

R. Bertoncello, C. Maccato, M. Casarin, 1997, Inorganic chemistry.

An experimental and theoretical study of the interaction of CH3OH and CH3SH with ZnO

C. Maccato, M. Casarin, G. Granozzi, 1996 .

A theoretical investigation of Brønsted acids chemisorption on ZnO(0001)

C. Maccato, M. Casarin, E. Tondello, 1995 .

A theoretical and experimental investigation of the electronic structure of alpha -Fe2O3thin films

M. Casarin, G. Granozzi, E. Tondello, 1995 .

A LCAO-LDF study of formate chemisorption on Cu(100)

M. Casarin, M. Sambi, G. Granozzi, 1994 .

Coordination chemistry of CO and NH3 on ZnO(0001): a molecular cluster study of the CO and NH3 bonding interaction with a d10 ion

M. Casarin, E. Tondello, A. Vittadini, 1994 .

A molecular cluster approach to the electronic structure of anomalous muonium in diamond

M. Casarin, G. Granozzi, E. Tondello, 1990 .

Electronic structure of Ru3(CO)6(CH3CCHCH = NC3H7-i)2 as indicated by UV-photoelectron spectroscopy and DV-Xα quantum mechanical calculations

R. Bertoncello, M. Casarin, C. J. Elsevier, 1990 .

An accurate DV Xα investigation of the electronic structure of bis (2,4-pentanedionato) palladium(II)

I. Fragalà, M. Casarin, G. Granozzi, 1987 .

First-principles studies of vanadia-titania catalysts: beyond the monolayer.

A. Selloni, M. Casarin, M. Sambi, 2005, The journal of physical chemistry. B.

A theoretical study of the chemisorption of H2O and H2S on the Ti2O3(1012) non-polar surface

M. Casarin, A. Vittadini, 2003 .

Electronic structure of Nb impurities in and on TiO2

C. Maccato, M. Casarin, A. Vittadini, 1999 .

Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1)

V. Barone, Michele Pavone, M. Casarin, 2018 .

Interaction products of cytotoxic Cu(I) complexes with different solvent mixtures: an electrospray ionization mass spectrometry and density functional theory study.

P. Traldi, A. Vittadini, S. Tamburini, 2017, Rapid Communications in Mass Spectrometry.

A comparative study of CO and NO chemisorption on Cu2O(111) and Ag2O(111) non-polar surfaces

C. Maccato, M. Casarin, A. Vittadini, 1997 .

A theoretical study of the CO and NO chemisorption on Cu2O(111)

M. Casarin, A. Vittadini, 1997 .

Bottom-up assembly of single-domain titania nanosheets on (1 x 2)-Pt(110).

T. Orzali, M. Casarin, M. Sambi, 2006, Physical review letters.

Carbothermal Transformation of TiO2 into TiOxCy in UHV: Tracking Intrinsic Chemical Stabilities

G. Pacchioni, L. Gregoratti, M. Favaro, 2014 .

Evolution of nanostructures of anatase TiO2 thin films grown on (001) LaAlO3

A. Selloni, C. Aruta, A. Vittadini, 2013, Journal of Nanoparticle Research.

Synthesis and reactivity of dimethylindium derivatives: molecular and electronic structure of bis(μ-diethylamido)-tetramethyldi-indium(III)

G. Rossetto, D. Ajó, F. Ossola, 1990 .

Made-to-Measure: Automated Drawing and Material Craft

Sameer Kumar, Scott Overall, John Paul Rysavy, 2018, Technology|Architecture + Design.

First principles study of hydrated/hydroxylated TiO2 nanolayers: from isolated sheets to stacks and tubes.

A. Selloni, M. Casarin, A. Vittadini, 2009, ACS nano.

Electronic structures of CuTPP and CuTPP(F) complexes. A combined experimental and theoretical study I.

S. Carlotto, M. Casarin, M. Sambi, 2016, Physical chemistry chemical physics : PCCP.

A Theoretical Study of Amine Bonding in Titanium Alkoxide Adducts

U. Schubert, M. Casarin, A. Vittadini, 2007 .

Mn(acac)2 and Mn(acac)3 complexes, a theoretical modeling of their L2,3-edges X-ray absorption spectra

S. Carlotto, M. Casarin, M. Sambi, 2017 .

A theoretical study of the interaction of CO2 with hydroxylated α-alumina

M. Casarin, A. Vittadini, D. Falcomer, 2004 .

A comparative study of the CO chemisorption on Ti 2O 3(1 0 1 2) and V 2O 3(1 0 1 2) non-polar su

M. Casarin, A. Vittadini, Marco De Nardi, 2004 .

[Zn10(µ4-S)(µ3-S)6(Py)9(SO4)3] as a molecular model of ZnS surfaces: an experimental and theoretical study

M. Casarin, M. Sambi, A. Vittadini, 2012, Theoretical Chemistry Accounts.

Water-Soluble [Tc(N)(PNP)] Moiety for Room-Temperature 99mTc Labeling of Sensitive Target Vectors.

A. Maiocchi, B. Spolaore, A. Vittadini, 2022, Molecular pharmaceutics.

The preparation of substitution-inert 99Tc metal-fragments : Promising candidates for the design of new 99mTc radiopharmaceuticals

A. Vittadini, F. Tisato, M. Porchia, 2006 .

Chemistry of the strong electrophilic metal fragment [(99)Tc(N)(PXP)](2+) (PXP = diphosphine ligand). A novel tool for the selective labeling of small molecules.

A. Duatti, A. Cagnolini, A. Vittadini, 2002, Journal of the American Chemical Society.

Helium(He I and He II) photoelectron spectra of nickel(II), palladium(II) and platinum(II) diethyldithiocarbamate complexes

D. Ajó, G. Granozzi, A. Vittadini, 1984 .

Organometallic Chemistry of Ph3PCCO. Synthesis, Characterization, X-ray Structure Determination, and Density Functional Study of the First Stable Bis-η1-ketenyl Complex, trans-[PtCl2{η1-C(PPh3)CO}2]

C. Maccato, M. Casarin, R. Bertani, 2000 .

A DV-Xα theoretical investigation of the electronic structure of some tris(cyclopentadienyl) complexes of U(IV)

I. Fragalà, A. Gulino, R. Bertoncello, 1986 .

Molecular photochromic systems: a theoretical and experimental investigation on zinc(II) dithizonate

D. Barreca, E. Tondello, A. Vittadini, 2007 .

Experimental investigation of the electronic structures of enneacarbonylbis(.mu.3-X-methylidyne)triiron complexes (X = H, F, Cl, Br) by means of He I/He II gas-phase UV photoelectron spectroscopy

A. Gulino, M. Casarin, A. Vittadini, 1993 .

Magnetic properties and vapochromic reversible guest-induced transformation in a bispyrazolato copper(II) polymer: an experimental and dispersion-corrected density functional theory study.

L. Franco, M. Casarin, C. Pettinari, 2009, Inorganic chemistry.

A series of isoreticular, highly stable, porous zirconium oxide based metal-organic frameworks.

Christian Serre, C. Serre, Vincent Guillerm, 2012, Angewandte Chemie.

Tuning the catalytic activity of Ag(110)-supported Fe phthalocyanine in the oxygen reduction reaction.

A. Verdini, F. Sedona, M. Casarin, 2012, Nature materials.

L2,3-edges absorption spectra of a 2D complex system: a theoretical modelling.

S. Carlotto, F. Sedona, M. Casarin, 2016, Physical chemistry chemical physics : PCCP.

Electronic structure of SrTi1−xMxO3−δ (M = Co, Ni, Cu) perovskite-type doped-titanate crystals by DFT and DFT + U calculations

S. Carlotto, M. M. Natile, A. Vittadini, 2013 .

Structure and energetics of stoichiometric TiO 2 anatase surfaces

Annabella Selloni, Andrea Vittadini, M. Lazzeri, 2001 .

First principles studies of vanadia-titania monolayer catalysts: mechanisms of NO selective reduction.

A. Selloni, M. Casarin, A. Vittadini, 2005, The journal of physical chemistry. B.

Periodic Density Functional Theory Studies of Vanadia−Titania Catalysts: Structure and Stability of the Oxidized Monolayer

A. Selloni, A. Vittadini, 2004 .

Experimental and Theoretical Study of the Interaction of CO2 with α-Al2O3

M. Casarin, A. Vittadini, D. Falcomer, 2002 .

DFT modelling of the CO-NO redox reaction at Cu-doped SrTiO3(1 0 0) stepped surface: CO oxidation at lattice O ions

S. Carlotto, M. Casarin, A. Vittadini, 2020 .

Tetraphenylporphyrin electronic properties: a combined theoretical and experimental study of thin films deposited by SuMBD.

S. Iannotta, M. Casarin, R. Verucchi, 2010, Physical chemistry chemical physics : PCCP.

Role of axial coordination in the adsorption configuration of M(II)-tetraphenylporphyrins (M = Co, Ni, Cu, Zn) on r-TiO2(110)

C. Grazioli, A. Goldoni, M. Tormen, 2023, Applied Surface Science.

Stereoselective photopolymerization of tetraphenylporphyrin derivatives on Ag(110) at the sub-monolayer level.

A. Verdini, Andrea Basagni, F. Sedona, 2014, Chemistry.

The structure of a stoichiometric TiO2 nanophase on Pt(111)

L. Giordano, P. Finetti, G. Pacchioni, 2007 .

Oxygen Reduction Reaction at Single‐Site Catalysts: A Combined Electrochemical Scanning Tunnelling Microscopy and DFT Investigation on Iron Octaethylporphyrin Chloride on HOPG**

M. Zerbetto, A. Gennaro, A. Vittadini, 2021, ChemElectroChem.

Adsorption of small molecules at the cobalt-doped SrTiO3(001) surface: A first-principles investigation

S. Carlotto, M. M. Natile, A. Vittadini, 2015 .

Digging Ti interstitials at the r-TiO2(1 1 0) surface: Mechanism of porphyrin Ti sequestration by iminic N nucleophilic attack

C. Rogero, A. Vittadini, L. Floreano, 2021 .

On-Surface Synthesis of a Pure and Long-Range-Ordered Titanium(IV)-Porphyrin Contact Layer on Titanium Dioxide

M. Casarin, C. Rogero, A. Vittadini, 2017, 2206.03175.

Erratum: Structure and energetics of stoichiometric TiO2 anatase surfaces (Physical Review B (2001) 63 (155409))

Annabella Selloni, Andrea Vittadini, M. Lazzeri, 2002 .

Electrochemical Behavior of TiO(x)C(y) as Catalyst Support for Direct Ethanol Fuel Cells at Intermediate Temperature: From Planar Systems to Powders.

S. Agnoli, A. Martucci, J. Kunze‐Liebhäuser, 2016, ACS applied materials & interfaces.

Hydroxylation of TiO2-B: insights from density functional calculations

A. Selloni, M. Casarin, A. Vittadini, 2010 .

Small gold clusters on stoichiometric and defected TiO2 anatase (101) and their interaction with CO: A density functional study

A. Selloni, A. Vittadini, 2002 .

Molecular-cluster model of the electronic structure of substitutional copper in zinc oxide

R. Bertoncello, M. Casarin, E. Tondello, 1993 .

Adsorption of CO and formation of carbonates at steps of pure and Co-doped SrTiO3 surfaces by DFT calculations

S. Carlotto, M. M. Natile, A. Vittadini, 2016 .

Structure and Energetics of Water Adsorbed at TiO2 Anatase (101) and (001) Surfaces

Annabella Selloni, Michael Grätzel, Andrea Vittadini, 1998 .

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

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

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases

Vincenzo Barone, Michele Pavone, Maurizio Casarin, 2009, J. Comput. Chem..

Small Copper Clusters Supported on SrTiO3 : An Experimental and Theoretical Study

S. Carlotto, M. M. Natile, A. Vittadini, 2018, European Journal of Inorganic Chemistry.

H2 adsorption/desorption at Si(111)-(7 × 7): a density functional study

A. Selloni, A. Vittadini, 1997 .

Energetics of atomic hydrogen diffusion on Si(100)

A. Selloni, M. Casarin, A. Vittadini, 1993 .

Experimental and QM/MM investigation of the hydrated silica surface reactivity

Antonella Glisenti, Maurizio Casarin, Andrea Vittadini, 2005 .

Density functional study of H2 desorption from monohydride and dihydride Si(100) surfaces

A. Selloni, A. Vittadini, 1995 .

DFT modelling of the NO reduction process at the Cu-doped SrTiO3(1 0 0) stepped surface

S. Carlotto, M. Casarin, A. Vittadini, 2020 .

Energetics of CO oxidation on lanthanide-free perovskite systems: the case of Co-doped SrTiO3.

S. Carlotto, M. M. Natile, J. Paul, 2016, Physical chemistry chemical physics : PCCP.

A LCAO-LDF study of CO and NH3 chemisorption on ZnO(0001)

M. Casarin, E. Tondello, A. Vittadini, 1994 .

Isotope phlebography in the study of lower extremity venous thrombosis

R. Franchi, A. Vittadini, L. Barbieri, 1980, European Journal of Nuclear Medicine.

2D vs. 3D titanium dioxide: Role of dispersion interactions

A. Vittadini, D. Forrer, 2011 .

Conformational and electronic effects in dehydroaminoacid derivatives

M. Casarin, D. Ajó, A. Vittadini, 1986 .

In-Depth Study of ZnS Nanoparticle Surface Properties with a Combined Experimental and Theoretical Approach

M. M. Natile, S. Gross, A. Vittadini, 2020 .

Magnéli-like phases in epitaxial anatase TiO 2 thin films

A. Selloni, C. Aruta, A. Vittadini, 2012 .

Stability of TiO2 polymorphs: exploring the extreme frontier of the nanoscale.

F. Sedona, M. Casarin, M. Sambi, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

A theoretical investigation of the electronic structure, hyperfine properties and binding energies of muonium centres in cuprous chloride

M. Casarin, G. Granozzi, E. Tondello, 1992 .

A theoretical investigation of the hyperfine properties of normal and anomalous muonium in elemental semiconductors: Diamond, silicon and germanium

M. Casarin, G. Granozzi, E. Tondello, 1991 .

Electronic properties of tetrakis(pentafluorophenyl)porphyrin

S. Iannotta, A. Giglia, S. Nannarone, 2013 .

A Theoretical Study of the Occupied and Unoccupied Electronic Structure of High- and Intermediate-Spin Transition Metal Phthalocyaninato (Pc) Complexes: VPc, CrPc, MnPc, and FePc

S. Carlotto, F. Sedona, M. Casarin, 2020, Nanomaterials.

Formic Acid Adsorption on Dry and Hydrated TiO2 Anatase (101) Surfaces by DFT Calculations

Annabella Selloni, Andrea Vittadini, A. Selloni, 2000 .

Vapochromic properties versus metal ion coordination of β-bispyrazolato–copper(II) coordination polymers: a first-principles investigation

M. Casarin, C. Pettinari, A. Vittadini, 2015 .

Defects in oxygen-depleted titanate nanostructures.

H. Steinrück, B. Schürer, A. Vittadini, 2012, Langmuir : the ACS journal of surfaces and colloids.

Hydrogen capture by porphyrins at the TiO2(110) surface.

M. Casarin, C. Rogero, A. Vittadini, 2015, Physical chemistry chemical physics : PCCP.

Electronic structure of CuTPP and CuTPP(F) complexes: a combined experimental and theoretical study II.

S. Carlotto, A. Giglia, L. Pasquali, 2016, Physical chemistry chemical physics : PCCP.

Erratum: Structure and energetics of stoichiometric TiO 2 anatase surfaces [Phys. Rev. B 63, 155409 (2001)]

Annabella Selloni, Andrea Vittadini, M. Lazzeri, 2002 .

Atomic structure and crystallographic shear planes in epitaxial TiO 2 anatase thin films

A. Selloni, C. Aruta, A. Vittadini, 2012 .

An LCAO-LDF study of the chemisorption of H2O and H2S on ZnO(0001) and ZnO(101̄0)

C. Maccato, M. Casarin, A. Vittadini, 1997 .

Coverage-Dependent Architectures of Iron Phthalocyanine on Ag(110): a Comprehensive STM/DFT Study

V. Barone, Michele Pavone, F. Sedona, 2010 .

A Comparative Study of CO Chemisorption on Al2O3 and Ti2O3 Nonpolar Surfaces

C. Maccato, M. Casarin, A. Vittadini, 2002 .

Catalytic Mechanisms of NO Reduction in a CO–NO Atmosphere at Co- and Cu-Doped SrTiO3(100) Surfaces

S. Carlotto, M. M. Natile, A. Vittadini, 2018 .

Adsorption and reactivity of CO at a stepped SrTiO3(1 0 0) surface in the presence of Cu impurities

S. Carlotto, M. Casarin, A. Vittadini, 2020 .

Very high temperature tiling of tetraphenylporphyrin on rutile TiO2(110).

M. Casarin, C. Rogero, A. Vittadini, 2017, Nanoscale.

Tetraphenylporphyrin electronic properties: a combined theoretical and experimental study of thin films deposited by SuMBD.

S. Iannotta, M. Casarin, R. Verucchi, 2010, Physical chemistry chemical physics : PCCP.

Molecular, electronic, and crystal structures of self-assembled hydrothermally synthesized Zn(II)-mercaptonicotinate: a combined spectroscopic and theoretical approach.

M. Casarin, T. Devic, E. Tondello, 2010, Inorganic chemistry.