Search filters

List of works by Gianfranco Pacchioni

17O NMR as a measure of basicity of alkaline-earth oxide surfaces: A theoretical study

scientific article published on 01 December 2019

29Si solid state NMR of hydroxyl groups in silica from first principle calculations

A DFT Study of the Reactivity of Anatase TiO2 and Tetragonal ZrO2 Stepped Surfaces Compared to the Regular (101) Terraces

scientific article published on 21 October 2015

A DFT study of Ni clusters deposition on titania and zirconia (101) surfaces

A DFT study of PtAu bimetallic clusters adsorbed on MgO/Ag(100) ultrathin films

scientific article published on 10 March 2010

A DFT study of the acid–base properties of anatase TiO 2 and tetragonal ZrO 2 by adsorption of CO and CO 2 probe molecules

article

A Molecular Tool for Measuring the Electron-Acceptor Ability of Ligands from Crystallographic Data

A Route toward the Generation of Thermally Stable Au Cluster Anions Supported on the MgO Surface

scientific article published in 2008

A quantum-chemical study of Pd atoms and dimers supported on TiO2(110) and their interaction with CO

scientific article published in May 1999

Ab Initio Molecular Dynamics Simulation of NO Reactivity on the CaO(001) Surface

article

Ab Initio Study of Transition Levels for Intrinsic Defects in Silicon Nitride

Ab initio calculations of 29Si solid state NMR chemical shifts of silane and silanol groups in silica

Ab initio study of the optical transitions of F centers at low-coordinated sites of the MgO surface

article by Carmen Sousa et al published June 1999 in Surface Science

Ab initio theory of point defects in oxide materials: structure, properties, chemical reactivity

Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: A comprehensive comparison with many-body GW and experiments.

scientific article published on 31 October 2017

Acetic acid ketonization on tetragonal zirconia: Role of surface reduction

article

Acetylene polymerization on supported transition metal clusters

Acetylene trimerization on Ag, Pd and Rh atoms deposited on MgO thin films.

scientific article published in March 2005

Activation of oxygen on MgO: O2*- radical ion formation on thin, metal-supported MgO(001) films

scientific article published on 11 February 2011

Adsorption Properties of Two-Dimensional NaCl: A Density Functional Theory Study of the Interaction of Co, Ag, and Au Atoms with NaCl/Au(111) Ultrathin Films

article published in 2014

Adsorption and Dimerization of Late Transition Metal Atoms on the Regular and Defective Quartz (001) Surface

Adsorption of Au and Pd on Ruthenium-Supported Bilayer Silica

article

Adsorption of Benzene on Cu(100) and on Cu(100) Covered with an Ultrathin NaCl Film: Molecule–Substrate Interaction and Decoupling

article published in 2015

Adsorption of CS2 on MgO microcrystals: formation of a S-doped MgO surface

Adsorption of Cu, Pd, and Cs Atoms on Regular and Defect Sites of the SiO2Surface

scientific article published in 1999

Adsorption of Late Transition Metal Atoms on MgO/Mo(100) and MgO/Ag(100) Ultrathin Films: A Comparative DFT Study

Adsorption of Li, Na, K, and Mg Atoms on Amorphous and Crystalline Silica Bilayers on Ru(0001): A DFT Study

Adsorption of NO and NO2 on terrace and step sites and on oxygen vacancies of the CaO(100) surface

article by Cristiana Di Valentin et al published May 2004 in Surface Science

Adsorption of Ruthenium Atoms and Clusters on Anatase TiO2 and Tetragonal ZrO2(101) Surfaces: A Comparative DFT Study

article

Adsorption of metal adatoms on FeO(111) and MgO(111) monolayers: Effects of charge state of adsorbate on rumpling of supported oxide film

article

Adsorption of transition metal atoms on the NiO(100) surface and on NiO/Ag(100) thin films

article published in 2008

Adsorption properties of Ni4 and Ni8 clusters supported on regular and defect sites of the MgO (001) surface

Al- and Ga-Doped TiO2, ZrO2, and HfO2: The Nature of O 2p Trapped Holes from a Combined Electron Paramagnetic Resonance (EPR) and Density Functional Theory (DFT) Study

article published in 2015

Analysis of electronic contributions to the vibrational frequency of CO/Cu2O(111)

article

Analysis of the bonding mechanism of benzene on Cu(110), Cu(111), Pd(111) and the effect of coadsorbed C1 atoms

article

Anchoring Small Au Clusters on the Dehydroxylated and Hydroxylated SiO2 α-Quartz (001) Surface via Ti-Alloying

Anisotropic Effects of Oxygen Vacancies on Electrochromic Properties and Conductivity of γ-Monoclinic WO3 ⬇️

article published in 2016

Applicability of a pseudopotential CI method to the investigation of ground and excited states of molecular systems: NaCO, Li2H, Al2 and AlH

article

Applied vs. fundamental research in heterogeneous photocatalysis: problems and perspectives. An introduction to "Physical Principles of Photocatalysis"

scientific article published on 12 May 2020

Atomic Scale Structure and Reduction of Cerium Oxide at the Interface with Platinum

scholarly article by Paola Luches et al published 8 October 2015 in Advanced materials interfaces

Atomic structure of a metal-supported two-dimensional germania film

scholarly article in Physical Review B, vol. 97 no. 11, March 2018

Atomistic Modeling of Corrosion Resistance: A First Principles Study of O2Reduction on the Al(111) Surface Covered with a Thin Hydroxylated Alumina Film

article published in 2014

Au Atoms and Dimers on the MgO(100) Surface: A DFT Study of Nucleation at Defects

scientific article published on 01 April 2005

Au Dimers on Thin MgO(001) Films: Flat and Charged or Upright and Neutral?

scientific article published on 29 May 2008

Au and Pd atoms adsorbed on pure and Ti-doped SiO2∕Mo(112) films

scientific article published on 01 January 2006

Azide-Alkyne Click Chemistry over a Heterogeneous Copper-Based Single-Atom Catalyst

scientific article published in 2022

Band Gap of 3D Metal Oxides and Quasi-2D Materials from Hybrid Density Functional Theory: Are Dielectric-Dependent Functionals Superior?

scientific article published on 29 October 2019

Band gap engineering of bulk ZrO2 by Ti doping

scientific article published on 7 September 2011

Band gap in magnetic insulators from a charge transition levels approach

scientific article published on 19 May 2020

Binding of single gold atoms on thin MgO(001) films

scientific article published on 14 April 2006

Bonding Trends and Dimensionality Crossover of Gold Nanoclusters on Metal-Supported MgO Thin Films

scientific article published in Physical Review Letters

Bonding of NH3, CO, and NO to NiO and Ni-doped MgO: a problem for density functional theory

Bonding of NO to NiO(100) and NixMg1−xO(100) surfaces: A challenge for theory

article published in 2002

Bonding of Pd, Ag, and Au atoms on MgO(100) surfaces andMgO∕Mo(100)ultra-thin films: A comparative DFT study

scholarly article in Physical Review B, vol. 72 no. 11, September 2005

Bonding of vinylidene on Pd(111)

Boron-Doped Anatase TiO2: Pure and Hybrid DFT Calculations

scholarly article by Emanuele Finazzi et al published 15 December 2008 in Journal of Physical Chemistry C

CO Adsorption on Graphite-like ZnO Bilayers Supported on Cu(111), Ag(111), and Au(111) Surfaces

scientific article published on 5 December 2017

CO Adsorption on One-, Two-, and Three-Dimensional Au Clusters Supported on MgO/Ag(001) Ultrathin Films

CO Oxidation on Au Nanoparticles Supported on ZrO2: Role of Metal/Oxide Interface and Oxide Reducibility

scholarly article by Antonio Ruiz Puigdollers & Gianfranco Pacchioni published 14 February 2017 in ChemCatChem

CO Oxidation on a Au/TiO2 Nanoparticle Catalyst via the Au-Assisted Mars–van Krevelen Mechanism

CO adsorption on Ni4 and Ni8 clusters deposited on regular and defect sites of the MgO(001) surface

article published in 2005

CO adsorption on Rh, Pd and Ag atoms deposited on the MgO surface: a comparative ab initio study

CO adsorption on a silica bilayer supported on Ru(0001)

CO adsorption on graphite-like ZnO bilayers supported on Cu(111), Ag(111) and Au(111) surfaces

CO+NO versus CO+O2 Reaction on Monolayer FeO(111) Films on Pt(111)

CO2 Activation and Hydrogenation: A Comparative DFT Study of Ru10/TiO2 and Cu10/TiO2 Model Catalysts

article

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

article

Catalytic dissociation of N2O on pure and Ni-doped MgO surfaces

Cationic and anionic vacancies on the NiO(100) surface: DFT+U and hybrid functional density functional theory calculations

scientific article published in November 2007

Cerium-Doped Zirconium Dioxide, a Visible-Light-Sensitive Photoactive Material of Third Generation

scholarly article by Chiara Gionco et al published 15 January 2014 in Journal of Physical Chemistry Letters

Characterization of Paramagnetic Species in N-Doped TiO2Powders by EPR Spectroscopy and DFT Calculations

article

Charge density topological study of bonding in lithium clusters

Charge transfers at metal/oxide interfaces: a DFT study of formation of Kδ+and Auδ−species on MgO/Ag(100) ultra-thin films from deposition of neutral atoms

article

Charge-induced formation of linear Au clusters on thin MgO films: Scanning tunneling microscopy and density-functional theory study

article

Charging and stabilization of Pd atoms and clusters on an electron-rich MgO surface

Charging of Au atoms on TiO2 thin films from CO vibrational spectroscopy and DFT calculations

scientific article published in October 2005

Charging of Gold Atoms on Doped MgO and CaO: Identifying the Key Parameters by DFT Calculations

Charging of Metal Adatoms on Ultrathin Oxide Films: Au and Pd onFeO/Pt(111)

scientific article published in Physical Review Letters

Charging of Metal Atoms on UltrathinMgO/Mo(100)Films

scientific article published in Physical Review Letters

Chemisorption and Reactivity of Methanol on MgO Thin Films

Chemistry on single atoms: key factors for the acetylene trimerization on MgO-supported Rh, Pd, and Ag atoms

Cluster and Periodic DFT Calculations of MgO/Pd(CO) and MgO/Pd(CO)2Surface Complexes

scientific article published on 01 March 2005

Cluster and periodic ab initio calculations on the adsorption of CO2 on the SnO2(110) surface

Comment on “The structure of monolayer SiO2 on Mo(112): A 2-D [Si–O–Si] network or isolated [SiO4] units?”

Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT ⬇️

scientific article published on 01 September 2015

Control of the Charge State of Metal Atoms on Thin MgO Films

scientific article published in Physical Review Letters

Controlling the charge state of single Mo dopants in a CaO film

scholarly article in Physical Review B, vol. 88 no. 20, November 2013

Controlling the charge state of supported nanoparticles in catalysis: lessons from model systems

scientific article

Conversion of NO to N2O on MgO Thin Films

Core-level binding-energy shifts due to ionic adsorbates

scientific article published on 01 November 1993

Correction to “Gold and Silver Clusters on TiO2 and ZrO2 (101) Surfaces: Role of Dispersion Forces”

scholarly article published in Journal of Physical Chemistry C

Cr/Sb co-doped TiO2 from first principles calculations

article published in 2009

Cu, Ag, and Au atoms adsorbed on TiO2(110): cluster and periodic calculations

article published in 2001

DFT Simulations of Titanium Oxide Films on Titanium Metal

scholarly article by Bastian Ohler et al published 24 December 2012 in Journal of Physical Chemistry C

DFT Study of CO2 Activation on Doped and Ultrathin MgO Films

article

DFT Study of Hydrogen Adsorption On the Monoclinic WO3 (001) Surface

Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides ⬇️

scientific article published on 01 October 2015

Density functional theory study of TiO2/Ag interfaces and their role in memristor devices

scholarly article in Physical Review B, vol. 83 no. 24, June 2011

Density-functional model cluster studies of EPR g tensors of Fs+ centers on the surface of MgO

article

Direct measurement of the attractive interaction forces on F0 color centers on MgO(001) by dynamic force microscopy.

scientific article

Donor characteristics of transition-metal-doped oxides: Cr-doped MgO versus Mo-doped CaO.

scientific article published on 3 July 2012

Dopant-Induced Diffusion Processes at Metal–Oxide Interfaces Studied for Iron- and Chromium-Doped MgO/Mo(001) Model Systems

article published in 2016

Doping of WO3 for Photocatalytic Water Splitting: Hints from Density Functional Theory

scholarly article by Fenggong Wang et al published 13 April 2012 in Journal of Physical Chemistry C

EPR properties of Au atoms adsorbed on various sites of the MgO(100) surface from relativistic DFT calculations

Effect of Alkali Metals Interstitial Doping on Structural and Electronic Properties of WO3

Effect of Nanostructuring on the Reactivity of Zirconia: A DFT+U Study of Au Atom Adsorption

Electric field effects in heterogeneous catalysis

article published in 1997

Electron Trapping at Point Defects on Hydroxylated Silica Surfaces

scientific article published in Physical Review Letters

Electron Traps on Oxide Surfaces: (H+)(e−) Pairs Stabilized on the Surface of 17O Enriched CaO

Electron transfer at oxide surfaces. The MgO paradigm: from defects to ultrathin films

scientific article

Electron trapping at neutral divacancy sites on the MgO surface

article by Davide Ricci et al published 8 August 2002 in Journal of Chemical Physics

Electronic Structure and Reactivity of the FS(H)+Defect Center at the MgO (001) Surface

Electronic Structure of Defect Centers P1, P2, and P4 in P-Doped SiO2

Electronic Structure of Defect States in Hydroxylated and Reduced RutileTiO2(110)Surfaces

scientific article published in Physical Review Letters

Electronic Structures of Metal Clusters and Cluster Compounds

Electronic and Geometric Structure of Bimetallic Clusters: Density Functional Calculations on [M(4){Fe(CO)(4)}(4)](4-) (M = Cu, Ag, Au) and [Ag(13){Fe(CO)(4)}(8)](n)(-) (n = 0-5)

scientific article published on 01 December 1996

Electronic and Structural Properties of WO3: A Systematic Hybrid DFT Study

Electronic and magnetic properties of organometallic clusters: From the molecular to the metallic state

Electronic interactions and charge transfers of metal atoms and clusters on oxide surfaces ⬇️

scientific article published on January 3, 2013

Electronic properties of rutileTiO2ultrathin films: Odd-even oscillations with the number of layers

scholarly article in Physical Review B, vol. 70 no. 3, July 2004

Electronic structure and magnetic moments of Co4 and Ni4 clusters supported on the MgO(001) surface

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments ⬇️

scholarly article in Physical Review B, vol. 91 no. 15, April 2015

Electronic structure of Al, Ga, In and Cu doped ZnO/Cu(111) bilayer films

scientific article published on 01 December 2018

Electronic structure of CuWO4: dielectric-dependent, self-consistent hybrid functional study of a Mott-Hubbard type insulator

scientific article published on 16 January 2019

Electronic structure of an isolated oxygen vacancy at the TiO2(110) surface

Electronic structure of the paramagnetic boron oxygen hole center in B-dopedSiO2

scholarly article in Physical Review B, vol. 64 no. 15, September 2001

Electronic structure ofNiO∕Ag(100)thin films fromDFT+Uand hybrid functional DFT approaches

scholarly article in Physical Review B, vol. 74 no. 16, October 2006

Enhanced CO Oxidation on the Oxide/Metal Interface: From Ultra-High Vacuum to Near-Atmospheric Pressures

Enhanced magnetic moments of Fe clusters supported on MgO/Fe(001) ultrathin films

article

Evidence for a size-selective adsorption mechanism on oxide surfaces: Pd and Au atoms on SiO2/Mo(112).

scientific article published in July 2008

Evidence of Charge Transfer to Atomic and Molecular Adsorbates on ZnO/X(111) (X = Cu, Ag, Au) Ultrathin Films. Relevance for Cu/ZnO Catalysts

article

Evidence of charge transfer to atomic and molecular adsorbates on graphitic-like ZnO/X(111) (X = Cu, Ag, Au) ultrathin films

Excess Electrons Stabilized on Ionic Oxide Surfaces†

scientific article published on 01 November 2006

Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations

article

F and F+Centers on MgO/Ag(100) or MgO/Mo(100) Ultrathin Films:  Are They Stable?

FS+ and FS+(OH−) defect centers at the MgO(100) surface: cluster and periodic calculations

Ferromagnetic Interactions in Highly Stable, Partially Reduced TiO2 : The S= 2 State in Anatase

Ferromagnetic Interactions in Highly Stable, Partially Reduced TiO2 : The S=2 State in Anatase

scientific article

Ferromagnetism in nitrogen-doped BaO: a self-interaction corrected DFT study.

scientific article published on 13 January 2017

Fifty–Fifty Zr–Ti Solid Solution with a TiO2-Type Structure: Electronic Structure and Photochemical Properties of Zirconium Titanate ZrTiO4

scholarly article by Valeria Polliotto et al published 6 March 2017 in Journal of Physical Chemistry C

First Evidence of a Single-Ion Electron Trap at the Surface of an Ionic Oxide

article

First Principles Calculations on Oxide-Based Heterogeneous Catalysts and Photocatalysts: Problems and Advances

First Principles Study of Nitrogen Doping at the Anatase TiO2(101) Surface

First principle calculations of the optical properties of a neutral oxygen vacancy in Ge-doped silica

Five-coordination in platinum(II) species: when and why

article

Formation of CO2− Radical Anions from CO2 Adsorption on an Electron-Rich MgO Surface: A Combined ab Initio and Pulse EPR Study

Formation of Cationic Gold Clusters on the MgO Surface from Au(CH3)2(acac) Organometallic Precursors:  A Theoretical Analysis

article published in 2007

Formation of Pd dimers at regular and defect sites of the MgO(100) surface: cluster model calculations

Formation of Superoxide Anions on Ceria Nanoparticles by Interaction of Molecular Oxygen with Ce3+ Sites

Formation of Superoxo Species by Interaction of O2 with Na Atoms Deposited on MgO Powders: A Combined Continuous-Wave EPR (CW-EPR), Hyperfine Sublevel Correlation (HYSCORE) and DFT Study

article

Formation of oxygen active species in Ag-modified CeO2 catalyst for soot oxidation: A DFT study

From Crystalline to Amorphous Germania Bilayer Films at the Atomic Scale: Preparation and Characterization

scientific article published on 01 July 2019

From Heterolytic to Homolytic H2 Dissociation on Nanostructured MgO(001) Films As a Function of the Metal Support

Gold Atoms and Dimers on Amorphous SiO2: Calculation of Optical Properties and Cavity Ringdown Spectroscopy Measurements

article

Gold Nanostructures on TiOx/Mo(112) Thin Films

Gold and Silver Clusters on TiO2 and ZrO2 (101) Surfaces: Role of Dispersion Forces

Growth and characterization of Ca-Mo mixed oxide films on Mo(001)

scientific article published on 01 December 2019

H-H bond activation in transition metal complexes: An MO-LCAO study of the ligands effect

H2O Adsorption on WO3 and WO3-x (001) Surfaces.

scientific article published on 16 June 2017

Halogen ions adsorption at silver and platinum surfaces: A quantum chemical study

Hydration structure of the Ti(III) cation as revealed by pulse EPR and DFT studies: new insights into a textbook case.

scientific article

Hydrogen Adsorption and Diffusion on the Anatase TiO2(101) Surface: A First-Principles Investigation

Hydrogen Adsorption on Free-Standing and Ag–Pt Supported TiO2 Thin Films

Hydrogen Adsorption, Dissociation, and Spillover on Ru10 Clusters Supported on Anatase TiO2 and Tetragonal ZrO2 (101) Surfaces

Identification of Active Sites in a Realistic Model of Strong Metal-Support Interaction Catalysts: The Case of Platinum (1 1 1)-Supported Iron Oxide Film

article

Identification of Defect Sites on MgO(100) Thin Films by Decoration with Pd Atoms and Studying CO Adsorption Properties

scientific article published on 01 June 2001

Identification of color centers on MgO(001) thin films with scanning tunneling microscopy

scientific article published in January 2006

Increasing Oxide Reducibility: The Role of Metal/Oxide Interfaces in the Formation of Oxygen Vacancies

Influence of surface hydroxylation on the Ru atom diffusion on the ZrO 2 (101) surface: A DFT study

article

Infra-red, electron paramagnetic resonance and X-ray photoemission spectral properties of point defects in silica from first-principle calculations

article published in 1999

Initial Formation of Positively Charged Gold on MgO(001) Thin Films: Identification by Experiment and Structural Assignment by Theory

Interaction of CO, CO2 and CH4 with mesoporous organosilica: Periodic DFT calculations with dispersion corrections

Interaction of H2 with strained rings at the silica surface from ab initio calculations

article published in 2000

Interaction of Water with FeO(111)/Pt(111): Environmental Effects and Influence of Oxygen

Interaction of gold clusters with color centers on MgO(001) films.

scientific article published in April 2006

Interplay between structural, magnetic, and electronic properties in aFeO∕Pt(111)ultrathin film

scholarly article in Physical Review B, vol. 76 no. 7, August 2007

Ionicity of alkali-metal adsorbates

scientific article published in Physical Review Letters

Ketonization of Carboxylic Acids in Biomass Conversion over TiO2 and ZrO2 Surfaces: A DFT Perspective

Lateral manipulation of atomic vacancies in ultrathin insulating films

scientific article published on 19 March 2015

Li, Al, and Ni Substitutional Doping in MgO Ultrathin Films on Metals: Work Function Tuning via Charge Compensation

Lithium incorporation into a silica thin film: Scanning tunneling microscopy and density functional theory

scholarly article in Physical Review B, vol. 80 no. 24, December 2009

Local Environment of Electrons Trapped at the MgO Surface: Spin Density on the Oxygen Ions from17O Hyperfine Coupling Constants

Local zero-bias anomaly in tunneling spectra of a transition-metal oxide thin film

article

Low-lying states and electronic structures of Sn2and Pb2molecules

Magnetic properties of nitrogen-doped ZrO2: Theoretical evidence of absence of room temperature ferromagnetism

scientific article published on 16 August 2016

Measure of surface potential at the aqueous-oxide nanoparticle interface by XPS from a liquid microjet.

scientific article published on 18 October 2013

Measures of ionicity of alkaline-earth oxides from the analysis of ab initio cluster wave functions

article

Measuring the Charge State of Point Defects on MgO/Ag(001)

scientific article published on 01 December 2009

Mechanism of Charging of Au Atoms and Nanoclusters on Li Doped SiO2/Mo(112) Films

scientific article published on 01 February 2010

Mechanism of the Cyclo-Oligomerisation of C2H2on Anatase TiO2(101) and (001) Surfaces and Their Reduction: An Electron Paramagnetic Resonance and Density Functional Theory Study

scientific article published on 14 October 2015

Metal/oxide adhesion energies from first-principles

article

Methanol Oxidation Reaction on α-Tungsten Carbide Versus Platinum (1 1 1) Surfaces: A DFT Electrochemical Study

scholarly article by Cristiana Di Valentin et al published 29 September 2015 in ChemCatChem

Modeling disorder in amorphous silica with embedded clusters: The peroxy bridge defect center

scholarly article in Physical Review B, vol. 64 no. 22, November 2001

Modeling doped and defective oxides in catalysis with density functional theory methods: room for improvements

scientific article published in May 2008

Modelling of an ultra-thin silicatene/silicon-carbide hybrid film.

scientific article published on 13 July 2016

Modifying the Adsorption Characteristic of Inert Silica Films by Inserting Anchoring Sites

scientific article published in Physical Review Letters

Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface

article

Molecular orbital study of the bridging dioxygen ligand in [Al2(CH3)6(O2)]?

N-doped TiO2: Theory and experiment

N2− Radical Anions Trapped in Bulk Polycrystalline MgO

NO Monomers on MgO Powders and Thin Films

article published in 2002

NO adsorption on the stoichiometric and reduced SnO2(110) surface

Nano-assembled Pd catalysts on MgO thin films

scholarly article by Stéphane Abbet et al published December 2001 in Thin Solid Films

Nature of Ag Islands and Nanoparticles on the CeO2(111) Surface

Nature of Defect States in Nitrogen-Doped MgO

article

Nature of Paramagnetic Species in Nitrogen-Doped SnO2: A Combined Electron Paramagnetic Resonance and Density Functional Theory Study

article

Nature of Point Defects on SiO2/Mo(112) Thin Films and Their Interaction with Au Atoms

scientific article published on 01 August 2006

Nature of Sintering-Resistant, Single-Atom Ru Species Dispersed on Zirconia-Based Catalysts: A DFT and FTIR Study of CO Adsorption

scholarly article by Ho Viet Thang et al published 26 April 2018 in ChemCatChem

Nature of SrTiO3/TiO2 (anatase) heterostructure from hybrid density functional theory calculations

scientific article published on 01 May 2020

Nature of Ti Interstitials in Reduced Bulk Anatase and Rutile TiO2

Nature of the Chemical Bond between Metal Atoms and Oxide Surfaces: New Evidences from Spin Density Studies of K Atoms on Alkaline Earth Oxides

scientific article published in 2005

Nb-doped CaO: an efficient electron donor system.

scientific article published on 17 June 2014

Nitrogen doping in coexposed (001)-(101) anatase TiO2 surfaces: a DFT study

scientific article published on 19 September 2019

Nitrogen impurity states in polycrystalline ZnO. A combined EPR and theoretical study

article published in 2010

Nucleation and growth of Ni clusters on regular sites and F centers on the MgO() surface

Nucleation of Pd Dimers at Defect Sites of the MgO(100) Surface

scientific article published in Physical Review Letters

Numerical Simulations of Defective Structures: The Nature of Oxygen Vacancy in Non-reducible (MgO, SiO2, ZrO2) and Reducible (TiO2, NiO, WO3) Oxides

O2 Activation by Au5 Clusters Stabilized on Clean and Electron-Rich MgO Stepped Surfaces

article

O2 adsorption and dissociation on neutral, positively and negatively charged Aun (n = 5–79) clusters

scientific article published on 08 July 2010

Observable consequences of formation of Au anions from deposition of Au atoms on ultrathin oxide films

scientific article published on 01 October 2007

Optical Absorption Spectrum of Gold Atoms Deposited onSiO2from Cavity Ringdown Spectroscopy

scientific article published in Physical Review Letters

Optical properties of Cu nanoclusters supported on MgO(100)

article

Optical properties of peroxy radicals in silica: Multiconfigurational perturbation theory calculations

Optical properties of point defects in SiO2 from time-dependent density functional theory

Origin of Photoactivity of Nitrogen-Doped Titanium Dioxide under Visible Light

scientific article published on 01 December 2006

Origin of Visible Light Photoactivity of the CeO2/ZnO Heterojunction

Origin of the Ba core-level binding-energy difference between tetragonal and orthorhombicYBa2Cu3O7−δ

scientific article published on 01 February 1991

Origin of the different photoactivity ofN-doped anatase and rutileTiO2

scholarly article in Physical Review B, vol. 70 no. 8, August 2004

Oxide Films at the Nanoscale: New Structures, New Functions, and New Materials

scientific article published on 01 August 2011

Oxide ultra-thin films on metals: new materials for the design of supported metal catalysts.

scientific article published on 05 August 2008

Oxide-Supported Gold Clusters and Nanoparticles in Catalysis: A Computational Chemistry Perspective

scholarly article by Sergio Tosoni & Gianfranco Pacchioni published 3 September 2018 in ChemCatChem

Oxygen Vacancy in Wurtzite ZnO and Metal-Supported ZnO/M(111) Bilayer Films (M = Cu, Ag and Au)

Oxygen Vacancy: The Invisible Agent on Oxide Surfaces ⬇️

scientific article published on October 17, 2003

Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces

O− radical anions on polycrystalline MgO

Palladium Monomers, Dimers, and Trimers on the MgO(001) Surface Viewed Individually

scholarly article by Martin Sterrer et al published 8 October 2007 in Angewandte Chemie International Edition

Paramagnetic Defect Centers at the MgO Surface. An Alternative Model to Oxygen Vacancies

article

Paramagnetic Defects in Polycrystalline Zirconia: An EPR and DFT Study

Paramagnetic centers in Ge-doped silica: A first-principles study

article

Partially Hydroxylated Polycrystalline Ionic Oxides: A New Route toward Electron-Rich Surfaces

scientific article published in 2007

Pd and Ag dimers and tetramers adsorbed at the MgO(001) surface: a density functional study

article

Pd nanoclusters at the MgO(100) surface

Pd1/MgO(): a model system in nanocatalysis

article

Phonon-mediated electron transport through CaO thin films

scientific article published on 7 January 2015

Photoabsorption of dioxasilyrane and silanone groups at the surface of silica

article by Krishnan Raghavachari & Gianfranco Pacchioni published 2001 in Journal of Chemical Physics

Photoluminescence of atomic gold and silver particles in soda-lime silicate glasses

scientific article published on 26 February 2008

Point-charge effects on the vibrational frequency of CO chemisorbed on Cu and Pd clusters: A model for CO with ionic coadsorbates

article

Post Hartree-Fock and Density Functional Theory Formalisms

Precursor chemistry of h-BN: adsorption, desorption, and decomposition of borazine on Pt(110)

scientific article published on 14 May 2020

Probing the Basicity of Regular and Defect Sites of Alkaline Earth Metal Oxide Surfaces by BF3 Adsorption: A Theoretical Analysis

scientific article published on 01 May 2004

Properties of Alkali Metal Atoms Deposited on a MgO Surface: A Systematic Experimental and Theoretical Study

Properties of Pt-supported iron oxide ultra-thin films: Similarity of Hubbard-corrected and hybrid density functional theory description

scientific article published on 01 October 2014

Properties of two-dimensional insulators: a DFT study of Co adsorption on NaCl and MgO ultrathin films

article

Pseudopotential calculations on hydrogen bonded systems : H2O, CH3OH and HCOOH dimers

Quantum confinement in chalcogenides 2D nanostructures from first principles

scientific article published in 2022

Radical versus Nucleophilic Mechanism of Formaldehyde Polymerization Catalyzed by (WO3)3 Clusters on Reduced or Stoichiometric TiO2(110)

scientific article published on 17 August 2012

Rational Band Gap Engineering of WO3 Photocatalyst for Visible light Water Splitting

scholarly article by Fenggong Wang et al published 1 March 2012 in ChemCatChem

Reactivity of (H+)(e−) color centers at the MgO surface: formation of O2− and N2− radical anions

article

Reactivity of low-coordinated MgO anions towards CO: A DFT study of (CnOn+1)2− polymeric species

Realization of an atomic sieve: Silica on Mo(112)

Reduced and n-Type Doped TiO2: Nature of Ti3+ Species

article

Reduced sintering of mass-selected Au clusters on SiO2 by alloying with Ti: an aberration-corrected STEM and computational study

scientific article published on 12 January 2018

Reducibility of ZrO2/Pt3Zr and ZrO2/Pt 2D films compared to bulk zirconia: a DFT+U study of oxygen removal and H2 adsorption

scientific article published in May 2017

Reduction of Hydrogenated ZrO2 Nanoparticles by Water Desorption

scientific article published on 25 July 2017

Reprint of “Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001)”

Role of Heterojunction in Charge Carrier Separation in Coexposed Anatase (001)-(101) Surfaces

scientific article published on 29 April 2019

Role of Oxide Reducibility in the Deoxygenation of Phenol on Ruthenium Clusters Supported on the Anatase Titania (1 0 1) Surface

scholarly article by Hsin-Yi Tiffany Chen & Gianfranco Pacchioni published 28 June 2016 in ChemCatChem

Role of Structural Flexibility on the Physical and Chemical Properties of Metal-Supported Oxide Ultrathin Films

Role of surface termination in forming type-II photocatalyst heterojunctions: the case of TiO2/BiVO4

scientific article published on 21 October 2020

Selectivity of Surface Defects for the Activation of Supported Metal Atoms: Acetylene Cyclotrimerization on Pd1/MgO

Self-Doping of Ultrathin Insulating Films by Transition Metal Atoms

scientific article published in Physical Review Letters

Semiconductor-to-metal transition in WO3−x: Nature of the oxygen vacancy

scholarly article in Physical Review B, vol. 84 no. 7, August 2011

Simplified embedding schemes for the quantum-chemical description of neutral and charged point defects in SiO2 and related dielectrics

Single Electron Traps at the Surface of Polycrystalline MgO: Assignment of the Main Trapping Sites

Size-Dependent Penetration of Gold Nanoclusters through a Defect-Free, Nonporous NaCl Membrane.

scientific article published on 13 April 2016

Size-dependent dissociation of small cobalt clusters on ultrathin NaCl films

scholarly article by Zhe Li et al published 24 March 2017 in Nano Research

Spectroscopic Evidences of Charge Transfer Phenomena and Stabilization of Unusual Phases at Iron Oxide Monolayers Grown on Pt(111)

Spectroscopic properties of doped and defective semiconducting oxides from hybrid density functional calculations

scientific article

Spontaneous Formation of Gold Cluster Anions on ZnO/Cu(111) Bilayer Films

Spontaneous Oxidation of Ni Nanoclusters on MgO Monolayers Induced by Segregation of Interfacial Oxygen

scientific article published on 24 July 2015

Spontaneous doping of two-dimensional NaCl films with Cr atoms: aggregation and electronic structure

scientific article published on 01 February 2015

Stabilizing monomeric iron species in a porous silica/Mo(112) film

scientific article published in February 2010

Staying put

scientific article published on 01 March 2009

Strain-induced formation of ultrathin mixed-oxide films

scholarly article in Physical Review B, vol. 83 no. 24, June 2011

Structural evolution of atomically dispersed Pt catalysts dictates reactivity

scientific article published on 22 April 2019

Structure and ESR properties of self-trapped holes in pure silica from first-principles density functional calculations

scholarly article in Physical Review B, vol. 76 no. 7, August 2007

Structure and Properties of Zirconia Nanoparticles from Density Functional Theory Calculations

Structure and dynamics of CaO films: A computational study of an effect of external static electric field

scholarly article in Physical Review B, vol. 95 no. 16, April 2017

Structure and properties of dimer, trimer and tetramer aggregates of methyltrioxorhenium (MTO): an ab initio study

Structure and vibrational spectra of crystalline SiO2 ultra-thin films on Mo(112)

article

Structure of ultrathin crystallineSiO2films on Mo(112)

scholarly article in Physical Review B, vol. 69 no. 16, April 2004

Structure, Composition, and Electronic Properties of TiOx/Mo(112) Thin Films

article

Support effects and reaction mechanism of acetylene trimerization over silica-supported Cu 4 clusters: A DFT study

Surface core-level spectroscopy of Cu(100) and Al(100)

scientific article published on 01 February 1991

Surface defects and their impact on the electronic structure of Mo-doped CaO films: an STM and DFT study.

scientific article published in July 2014

Surface-bulk core-level binding-energy shifts for Al(100)

scientific article published on 01 November 1993

Surfaces are different: A perspective on structural, energetic and electronic properties of (001) surfaces of alkaline earth metal oxides as calculated with hybrid density functional theory by Andrew J. Logsdail, David Mora-Fonz, David O. Scanlon, C.

Tailoring the Interaction Strength between Gold Particles and Silica Thin Films via Work Function Control

scientific article published in Physical Review Letters

Tailoring the shape of metal ad-particles by doping the oxide support

scientific article published on 11 October 2011

The 17O hyperfine structure of trapped holes photo generated at the surface of polycrystalline MgO

The Interplay between Structure and CO Oxidation Catalysis on Metal-Supported Ultrathin Oxide Films

scientific article published on 01 June 2010

The Nature of Defects in Fluorine-Doped TiO2

The adsorption of CO on : a joint experimental and theoretical study

The nitrogen photoactive centre in N-doped titanium dioxide formed via interaction of N atoms with the solid. Nature and energy level of the species

article

The nitrogen–boron paramagnetic center in visible light sensitized N–B co-doped TiO2. Experimental and theoretical characterization

scientific article published on 01 November 2010

The photoactive nitrogen impurity in nitrogen-doped zirconium titanate (N-ZrTiO4): a combined electron paramagnetic resonance and density functional theory study

scholarly article by Valeria Polliotto et al published 2017 in Journal of Materials Chemistry A

The reactivity of CO2 with K atoms adsorbed on MgO powders

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

Theoretical analysis of the O(1s) binding-energy shifts in alkaline-earth oxides: Chemical or electrostatic contributions

scientific article published on 01 July 1994

Theoretical characterization of charge-transfer reactions between N2 and O2 molecules and paramagnetic oxygen vacancies on the MgO surface

Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001)

article

Theoretical investigation of the electronic structure and of the potential energy curves for the lowest-lying states of Ge2

Theoretical treatment of semiconductor heterojunctions for photocatalysis: the WO3/BiVO4 interface

scientific article published on 08 July 2019

Theory of Carbon Doping of Titanium Dioxide

scholarly article by Cristiana Di Valentin et al published December 2005 in Chemistry of Materials

Theory of Ferromagnetism in Reduced ZrO2–x Nanoparticles

scientific article published on 17 May 2018

Theory of Nanoscale Atomic Lithography. An ab Initio Study of the Interaction of “cold” Cs Atoms with Organthiols Self-assembled Monolayers on Au(111)

scientific article published on 01 February 2005

Theory of oxides surfaces, interfaces and supported nano-clusters

article

Theory of point defects at the MgO surface

article

TiO2 and ZrO2 in biomass conversion: why catalyst reduction helps

scientific article published in January 2018

Transition levels of defect centers in ZnO by hybrid functionals and localized basis set approach

scientific article

Trends in Adhesion Energies of Gold on MgO(100), Rutile TiO2(110), and CeO2(111) Surfaces: A Comparative DFT Study

Trends in non-metal doping of anatase TiO2: B, C, N and F

article published in 2013

Tungsten Oxide in Catalysis and Photocatalysis: Hints from DFT

scholarly article by Cristiana Di Valentin et al published 6 August 2013 in Topics in Catalysis

Tuning the Charge State of (WO3)3 Nanoclusters Deposited on MgO/Ag(001) Films

article

Tuning the charge state of Ag and Au atoms and clusters deposited on oxide surfaces by doping: a DFT study of the adsorption properties of nitrogen- and niobium-doped TiO2 and ZrO2

scientific article published on 06 August 2015

Tuning the surface metal work function by deposition of ultrathin oxide films: Density functional calculations

article by Livia Giordano et al published 13 January 2006 in Physical Review B

Tuning the work function of ultrathin oxide films on metals by adsorption of alkali atoms

scientific article published on 01 April 2008

Turning a Nonreducible into a Reducible Oxide via Nanostructuring: Opposite Behavior of Bulk ZrO2 and ZrO2 Nanoparticles Toward H2 Adsorption

Two-dimensional oxides and their role in electron transfer mechanisms with adsorbed species.

scientific article

Two‐Dimensional Oxides: Multifunctional Materials for Advanced Technologies ⬇️

scientific article published on July 30, 2012

Understanding surface core-level shifts using the Auger parameter: A study of Pd atoms adsorbed on ultrathin SiO2films

article

Unraveling the atomic structure, ripening behavior, and electronic structure of supported Au20 clusters

scientific article published on 03 January 2020

Vibrational and electron paramagnetic resonance properties of free and MgO supported AuCO complexes

article

Vibrational frequencies of CO adsorbed on silica supported Mo atoms from density functional calculations

article

Vibrations of CO on strained Cu(100) surfaces. A cluster model analysis

article

When the reporter induces the effect: unusual IR spectra of CO on Au1/MgO(001)/Mo(001).

scientific article published in April 2006

Work function changes induced by deposition of ultrathin dielectric films on metals: A theoretical analysis

article

X-ray Photoemission Study of the Charge State of Au Nanoparticles on Thin MgO/Fe(001) Films

Zero-bias conductance anomaly of a FeO-bound Au atom triggered by CO adsorption

article

ZrO2 Nanoparticles: a density functional theory study of structure, properties and reactivity

g-tensor and hyperfine splitting of {\rm Cl}_{2}^{-} , {\rm O}_{2}^{-} , {\rm N}_{2}^{-} defect centers in KCl from DFT calculations

article

pH Dependent Electronic and Geometric Structures at the Water–Silica Nanoparticle Interface

Paulina is supported by:

About Paulina

Help