Gianfranco Pacchioni

Q: What Schools Are Affiliated With Gianfranco Pacchioni

Gianfranco Pacchioni is affiliated with the following schools: University of Lausanne, University of Milan, University of Parma, Free University of Berlin, University of Milano-Bicocca, Technical University of Munich, University of Barcelona

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#1461

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#2180

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#134

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#163

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Chemistry

Gianfranco Pacchioni's Degrees

PhD Chemistry University of Milan

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Gianfranco Pacchioni'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

Characterization of paramagnetic species in N-doped TiO2 powders by EPR spectroscopy and DFT calculations. (2005) (860)
N-doped TiO2: Theory and experiment (2007) (803)
Origin of photoactivity of nitrogen-doped titanium dioxide under visible light. (2006) (758)
Theory of Carbon Doping of Titanium Dioxide (2005) (621)
Reduced and n-Type Doped TiO2: Nature of Ti3+ Species (2009) (595)
Electronic structure of defect states in hydroxylated and reduced rutile TiO2(110) surfaces. (2006) (492)
Origin of the different photoactivity of N-doped anatase and rutile TiO2 (2004) (475)
Oxide ultra-thin films on metals: new materials for the design of supported metal catalysts. (2008) (459)
Increasing Oxide Reducibility: The Role of Metal/Oxide Interfaces in the Formation of Oxygen Vacancies (2017) (443)
Excess electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U, and hybrid DFT calculations. (2008) (437)
Oxygen vacancy: the invisible agent on oxide surfaces. (2003) (366)
Acetylene cyclotrimerization on supported size-selected Pd-n clusters (1 <= n <= 30): one atom is enough! (2000) (343)
The Nature of Defects in Fluorine-Doped TiO2 (2008) (310)
Structural evolution of atomically dispersed Pt catalysts dictates reactivity (2019) (304)
Charging of metal atoms on ultrathin MgO/Mo(100) films. (2005) (290)
Cluster Models for Surface and Bulk Phenomena (1992) (273)
Chemisorption and reactivity on supported clusters and thin films : towards an understanding of microscopic processes in catalysis (1997) (270)
Trends in non-metal doping of anatase TiO2: B, C, N and F (2013) (268)
Mechanisms responsible for chemical shifts of core-level binding energies and their relationship to chemical bonding (1999) (256)
Control of the charge state of metal atoms on thin MgO films. (2007) (255)
Ab Initio Cluster Model Calculations on the Chemisorption of CO2 and SO2 Probe Molecules on MgO and CaO (100) Surfaces. A Theoretical Measure of Oxide Basicity (1994) (249)
Electron transfer at oxide surfaces. The MgO paradigm: from defects to ultrathin films. (2013) (233)
Elemental and Molecular Clusters (1988) (229)
Electronic and Structural Properties of WO3: A Systematic Hybrid DFT Study (2011) (226)
Bonding trends and dimensionality crossover of gold nanoclusters on metal-supported MgO thin films. (2006) (225)
Doping of WO3 for Photocatalytic Water Splitting: Hints from Density Functional Theory (2012) (224)
Systematic Density Functional Study of the Adsorption of Transition Metal Atoms on the MgO(001) Surface (1997) (211)
The interplay between structure and CO oxidation catalysis on metal-supported ultrathin oxide films. (2010) (200)
Modeling doped and defective oxides in catalysis with density functional theory methods: room for improvements. (2008) (197)
Tuning the surface metal work function by deposition of ultrathin oxide films: Density functional calculations (2006) (197)
Electronic Structure of F and V Centers on the MgO Surface (1995) (192)
Theoretical description of hole localization in a quartz Al center: The importance of exact electron exchange (2000) (186)
Electronic interactions and charge transfers of metal atoms and clusters on oxide surfaces. (2013) (185)
Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface (1992) (173)
A combined experimental and theoretical study (2008) (171)
Density Functional Theory and Electron Paramagnetic Resonance Study on the Effect of N−F Codoping of TiO2 (2008) (164)
Silicon and germanium clusters. A theoretical study of their electronic structures and properties (1986) (160)
Boron-Doped Anatase TiO2: Pure and Hybrid DFT Calculations (2009) (158)
Work function changes induced by deposition of ultrathin dielectric films on metals: A theoretical analysis (2008) (156)
Ab initio theory of optical transitions of point defects in SiO 2 (1998) (146)
Characterization of oxide surfaces by infrared spectroscopy of adsorbed carbon monoxide: a theoretical investigation of the frequency shift of CO on MgO and NiO (1991) (142)
Supported nickel and copper clusters on MgO(100): A first‐principles calculation on the metal/oxide interface (1996) (138)
Nature of stable single atom Pt catalysts dispersed on anatase TiO2 (2018) (137)
Interaction of gold clusters with color centers on MgO(001) films. (2006) (137)
Oxide films at the nanoscale: new structures, new functions, and new materials. (2011) (135)
Hydrogen Adsorption and Diffusion on the Anatase TiO2(101) Surface: A First-Principles Investigation (2011) (135)
Metal Deposition on Oxide Surfaces: A Quantum-Chemical Study of the Interaction of Rb, Pd, and Ag Atoms with the Surface Vacancies of MgO (1996) (134)
Semiconductor-to-metal transition in WO(3-x): Nature of the oxygen vacancy (2011) (133)
Identification of color centers on MgO(001) thin films with scanning tunneling microscopy. (2006) (129)
Au atoms and dimers on the MgO(100) surface: a DFT study of nucleation at defects. (2005) (129)
Rational Band Gap Engineering of WO3 Photocatalyst for Visible light Water Splitting (2012) (127)
Excess electrons stabilized on ionic oxide surfaces. (2006) (125)
Physisorbed and chemisorbed CO2 at surface and step sites of the MgO(100) surface (1993) (124)
Paramagnetic Defects in Polycrystalline Zirconia: An EPR and DFT Study (2013) (124)
Ketonization of Carboxylic Acids in Biomass Conversion over TiO2 and ZrO2 Surfaces: A DFT Perspective (2014) (122)
First principles study of nitrogen doping at the anatase TiO2(101) surface (2007) (120)
Electronic properties of rutile Ti O 2 ultrathin films: Odd-even oscillations with the number of layers (2004) (119)
Studies of the CuO bond in cupric oxide by X-ray photoelectron spectroscopy and ab initio electronic structure models (1992) (119)
Nature of Ti Interstitials in Reduced Bulk Anatase and Rutile TiO2 (2009) (118)
Adhesion energy of Cu atoms on the MgO(001) surface (1999) (116)
Charge density topological study of bonding in lithium clusters (1987) (114)
Photoluminescence of atomic gold and silver particles in soda-lime silicate glasses (2008) (113)
Spectroscopic properties of doped and defective semiconducting oxides from hybrid density functional calculations. (2014) (112)
Interplay between structural, magnetic, and electronic properties in a FeO/Pt(111) ultrathin film (2007) (112)
Structure and stability of oxygen vacancies on sub-surface, terraces, and low-coordinated surface sites of MgO: an ab initio study (1998) (111)
Electronic structure of a neutral oxygen vacancy in SrTiO3 (2003) (110)
Cu, Ag, and Au atoms adsorbed on TiO2(110) : cluster and periodic calculations (2001) (109)
Charging of Au atoms on TiO2 thin films from CO vibrational spectroscopy and DFT calculations. (2005) (108)
Binding of single gold atoms on thin MgO(001) films. (2006) (106)
COMPUTED OPTICAL ABSORPTION AND PHOTOLUMINESCENCE SPECTRA OF NEUTRAL OXYGEN VACANCIES IN ALPHA -QUARTZ (1997) (105)
Electronic structure of an isolated oxygen vacancy at the TiO2(110) surface (2002) (102)
Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against G W band structure calculations and experiments (2015) (101)
Hydrogen Adsorption, Dissociation, and Spillover on Ru10 Clusters Supported on Anatase TiO2 and Tetragonal ZrO2 (101) Surfaces (2015) (100)
Formation of Superoxide Anions on Ceria Nanoparticles by Interaction of Molecular Oxygen with Ce3+ Sites (2011) (98)
Paramagnetic defect centers at the MgO surface. An alternative model to oxygen vacancies. (2003) (97)
Bond Ionicity in Halogen Silver Interaction (1988) (95)
When the reporter induces the effect: unusual IR spectra of CO on Au1/MgO(001)/Mo(001). (2006) (94)
Cluster and band structure ab initio calculations on the adsorption of CO on acid sites of the TiO2(110) surface (1996) (93)
Activation of oxygen on MgO: O2*- radical ion formation on thin, metal-supported MgO(001) films. (2011) (93)
Tailoring the shape of metal ad-particles by doping the oxide support. (2011) (93)
Measuring the charge state of point defects on MgO/Ag(001). (2009) (92)
Chemisorption of CO on defect sites of MgO (1992) (92)
Characteristics of Pd adsorption on the MgO(100) surface: Role of oxygen vacancies (2001) (92)
Transition levels of defect centers in ZnO by hybrid functionals and localized basis set approach. (2010) (92)
Oxygen-Induced Transformations of an FeO(111) Film on Pt(111): A Combined DFT and STM Study (2010) (90)
Ab initio Theory of Point Defects in Oxide Materials: Structure, Properties, Chemical Reactivity (2000) (90)
A Combined EPR and Quantum Chemical Approach to the Structure of Surface Fs+(H) Centers on MgO (1997) (90)
Nature of Ag Islands and Nanoparticles on the CeO2(111) Surface (2012) (86)
Donor characteristics of transition-metal-doped oxides: Cr-doped MgO versus Mo-doped CaO. (2012) (86)
Nucleation of Pd dimers at defect sites of the MgO(100) surface. (2004) (85)
Adsorption of Cu, Pd, and Cs Atoms on Regular and Defect Sites of the SiO2Surface (1999) (85)
OPTICAL ABSORPTION AND NONRADIATIVE DECAY MECHANISM OF E' CENTER IN SILICA (1998) (85)
Identification of defect sites on MgO(100) thin films by decoration with Pd atoms and studying CO adsorption properties. (2001) (84)
Ab initio formation energies of point defects in pure and Ge-doped SiO 2 (1997) (84)
Cationic and anionic vacancies on the NiO(100) surface: DFT+U and hybrid functional density functional theory calculations. (2007) (83)
Controlling the charge state of supported nanoparticles in catalysis: lessons from model systems. (2018) (83)
Cluster and periodic ab-initio calculations on K/TiO2(110) (1998) (82)
Metal-phosphine bonding revisited. .sigma.-Basicity, .pi.-acidity, and the role of phosphorus d orbitals in zerovalent metal-phospine complexes (1992) (81)
Charging of metal adatoms on ultrathin oxide films: Au and Pd on FeO/Pt(111). (2008) (81)
DFT Study of Hydrogen Adsorption On the Monoclinic WO3 (001) Surface (2012) (81)
Cr/Sb co-doped TiO2 from first principles calculations (2009) (78)
Two-dimensional oxides: multifunctional materials for advanced technologies. (2012) (78)
Optical absorption spectrum of gold atoms deposited on SiO(2) from cavity ringdown spectroscopy. (2005) (78)
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 (2009) (77)
CO Oxidation on a Au/TiO2 Nanoparticle Catalyst via the Au-Assisted Mars–van Krevelen Mechanism (2018) (77)
Optical properties of surface and bulk F centers in MgO from ab initio cluster model calculations (1998) (76)
Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides. (2015) (74)
A theoretical study of the adsorption and reaction of SO2 at surface and step sites of the MgO(100) surface (1994) (72)
Colour centres at the surface of alkali-earth oxides. A new hypothesis on the location of surface electron traps (1999) (72)
Structure and Properties of Zirconia Nanoparticles from Density Functional Theory Calculations (2016) (72)
Gold and Silver Clusters on TiO2 and ZrO2 (101) Surfaces: Role of Dispersion Forces (2015) (71)
Theoretical analysis of the vibrational shifts of CO chemisorbed on Pd(100) (1990) (71)
Adsorption of Pd atoms and Pd4 clusters on the MgO(001) surface: a density functional study (1997) (71)
Adsorption of Ruthenium Atoms and Clusters on Anatase TiO2 and Tetragonal ZrO2(101) Surfaces: A Comparative DFT Study (2015) (70)
Nature of the chemical bond between metal atoms and oxide surfaces: new evidences from spin density studies of K atoms on alkaline earth oxides. (2005) (70)
Bonding of Pd, Ag, and Au atoms on MgO(100) surfaces and MgO/Mo(100) ultra-thin films: A comparative DFT study (2005) (69)
Tungsten Oxide in Catalysis and Photocatalysis: Hints from DFT (2013) (69)
Measure of surface potential at the aqueous-oxide nanoparticle interface by XPS from a liquid microjet. (2013) (69)
Pd and Ag dimers and tetramers adsorbed at the MgO(001) surface: a density functional study (1999) (68)
Cerium-Doped Zirconium Dioxide, a Visible-Light-Sensitive Photoactive Material of Third Generation. (2014) (67)
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 (2006) (66)
Anisotropic Effects of Oxygen Vacancies on Electrochromic Properties and Conductivity of γ-Monoclinic WO3 (2016) (65)
Abinitio MRD CI investigation of the optical spectra of C4 and C5 clusters (1988) (65)
Density functional study of M4 clusters (M=Cu, Ag, Ni, Pd) deposited on the regular MgO(001) surface (1999) (64)
Cyclization of acetylene over Pd(111): a theoretical study of reaction mechanisms and surface intermediates (1994) (64)
H2Cracking at SiO2Defect Centers (2000) (64)
Optical transitions and EPR properties of two-coordinated Si, Ge, Sn and related H ( I ) , H ( II ) , and H ( III ) centers in pure and doped silica from ab initio calculations (1998) (64)
Comparative study of tetramers built from Ia, IIa, IIIa, and IVa atoms (1985) (64)
Structure and vibrational spectra of crystalline SiO2 ultra-thin films on Mo(112) (2005) (63)
CO adsorption on SnO2(110): cluster and periodic ab initio calculations (2000) (63)
H2O Adsorption on WO3 and WO3-x (001) Surfaces. (2017) (63)
Relativistic effects in the electronic structure of the monoxides and monocarbonyls of Ni, Pd, and Pt: Local and gradient‐corrected density functional calculations (1995) (62)
Calculated properties of alkali metal clusters with fivefold symmetry (1984) (61)
QUANTUM-CHEMICAL STUDY OF ELECTROCHEMICAL PROMOTION IN CATALYSIS (1996) (61)
Optical properties of point defects in SiO2 from time-dependent density functional theory (2002) (59)
Importance of Madelung potential in quantum chemical modeling of ionic surfaces (1997) (59)
A DFT study of the acid–base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules (2016) (58)
Coordination modes of histidine. 3. Stereochemistry of copper(II) complexes related to pyridoxal catalysis (1982) (58)
Cluster models of O2− adsorption on regular and defect sites and Fs centers of the MgO (100) surface (1996) (58)
Alkali adsorbates on metal surfaces: observable consequences of the ionic K/Cu(100) interaction (1993) (57)
From Heterolytic to Homolytic H2 Dissociation on Nanostructured MgO(001) Films As a Function of the Metal Support (2013) (56)
Band gap engineering of bulk ZrO2 by Ti doping. (2011) (56)
Au dimers on thin MgO(001) films: flat and charged or upright and neutral? (2008) (56)
Effect of Alkali Metals Interstitial Doping on Structural and Electronic Properties of WO3 (2014) (56)
Chemisorption and Reactivity of Methanol on MgO Thin Films (2002) (56)
Single electron traps at the surface of polycrystalline MgO: assignment of the main trapping sites. (2005) (55)
Ab initio study of the optical transitions of F centers at low-coordinated sites of the MgO surface (1999) (55)
First evidence of a single-ion electron trap at the surface of an ionic oxide. (2003) (55)
Electronic structure of NiO/Ag(100) thin films from DFT+U and hybrid functional DFT approaches (2006) (54)
Electronic Structure and Properties of Small Al and Ge Clusters (1984) (54)
Charge-induced formation of linear Au clusters on thin MgO films: Scanning tunneling microscopy and density-functional theory study (2008) (54)
Reductive Activation of the Nitrogen Molecule at the Surface of “Electron-Rich” MgO and CaO. The N2- Surface Adsorbed Radical Ion (2001) (54)
Mechanisms responsible for the shifts of core-level binding energies between surface and bulk atoms of metals (1993) (53)
Is CO chemisorbed on Pt anomalous compared with Ni and Pd? An example of surface chemistry dominated by relativistic effects (1997) (53)
Properties of MgO(100) ultrathin layers on Pd(100): Influence of the metal support (2003) (52)
Cluster calculations of CO chemisorbed on the bridge site of Pd(100) (1990) (51)
Origin of Visible Light Photoactivity of the CeO2/ZnO Heterojunction (2018) (51)
Chemical Bonding and Electronic Structure of Small Homonuclear Clusters of Elements of Groups IA, IIA, IIIA and IVA (1983) (51)
Formation of oxygen active species in Ag-modified CeO2 catalyst for soot oxidation: A DFT study (2011) (51)
Cluster model calculations of oxygen vacancies in SiO2and MgO Formation energies, optical transitions and EPR spectra (1997) (51)
The contribution of metal sp electrons to the chemisorption of CO: theoretical studies of CO on Li, Na, and Cu (1992) (50)
Theoretical study of the interaction of CO with Pd clusters: relations between surface and organometallic chemistry (1987) (49)
A quantum-chemical study of Pd atoms and dimers supported on TiO2(110) and their interaction with CO (1999) (48)
Electron trapping at neutral divacancy sites on the MgO surface (2002) (48)
Electric field effects on the surface-adsorbate interaction : cluster model studies (1991) (48)
The nitrogen-boron paramagnetic center in visible light sensitized N-B co-doped TiO(2). Experimental and theoretical characterization. (2011) (48)
Surface reactivity of MgO oxygen vacancies: electrostatic mechanisms in the formation of O2− and CO− species (1997) (47)
Five-coordination in platinum(II) species: when and why (1992) (47)
O(2) adsorption and dissociation on neutral, positively and negatively charged Au(n) (n = 5-79) clusters. (2010) (47)
Interaction of Water with FeO(111)/Pt(111): Environmental Effects and Influence of Oxygen (2011) (46)
Can corundum be described as an ionic oxide (1993) (45)
Final state effects for the core-level XPS spectra of NiO (1993) (44)
CO Oxidation on Au Nanoparticles Supported on ZrO2: Role of Metal/Oxide Interface and Oxide Reducibility (2017) (44)
Investigation of alkali-metal clusters with pseudopotential multireference double-excitation configuration interaction method (1982) (44)
Nitrogen impurity states in polycrystalline ZnO. A combined EPR and theoretical study (2010) (43)
Optical and EPR properties of point defects at a crystalline silica surface: Ab initio embedded-cluster calculations (2007) (43)
Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces (2006) (43)
Enhanced CO Oxidation on the Oxide/Metal Interface: From Ultra‐High Vacuum to Near‐Atmospheric Pressures (2015) (43)
On the evolution of cluster to bulk properties: a theoretical LCGTO-LDF study of free and coordinated Nin clusters (n=6-147) (1994) (42)
Adsorption of metal adatoms on FeO(111) and MgO(111) monolayers: Effects of charge state of adsorbate on rumpling of supported oxide film (2009) (41)
Oxide ultrathin films : science and technology (2011) (41)
Gold atoms and dimers on amorphous SiO(2): calculation of optical properties and cavity ringdown spectroscopy measurements. (2005) (41)
New bonding mode of CO on stepped MgO surfaces from density functional cluster model calculations (2000) (41)
Comparative periodic and cluster ab initio study on Cu2O(111)CO (1997) (41)
Modeling of supported metal clusters : a density functional study of CO chemisorption on Ni clusters deposited on alumina (1994) (41)
CARBONYLATED NICKEL CLUSTERS : FROM MOLECULES TO METALS (1995) (41)
Size-effects in the acetylene cyclotrimerization on supported size-selected Pdn clusters (1≤n≤30) (2000) (41)
First Principles Calculations on Oxide-Based Heterogeneous Catalysts and Photocatalysts: Problems and Advances (2014) (41)
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 (2015) (41)
The competition between chemical bonding and magnetism in the adsorption of atomic Ni on MgO(100) (2001) (41)
Charging of Gold Atoms on Doped MgO and CaO: Identifying the Key Parameters by DFT Calculations (2013) (40)
Au and Pd atoms adsorbed on pure and Ti-doped SiO2/Mo(112) films. (2006) (40)
NO monomers on MgO powders and thin films (2002) (40)
Acetic acid ketonization on tetragonal zirconia: Role of surface reduction (2016) (40)
σ−π Contributions in metal-co bond: A theoretical study of RhCO and PdCO (1985) (40)
Acetylene on Cu and Pd(111) surfaces: a comparative theoretical study of bonding mechanism, adsorption sites, and vibrational spectra (1996) (40)
Chemical shifts of the core-level binding energies for the alkaline-earth oxides (1992) (40)
The bond nature of alkaline-earth homonuclear metal clusters investigated with pseudopotential CI method (1982) (39)
Electric field effects in heterogeneous catalysis (1997) (39)
The structure of a stoichiometric TiO2 nanophase on Pt(111) (2007) (39)
Stability and other properties of Li13 clusters. An example of specific characteristics of clusters (1984) (39)
Adsorption of Au and Pd on Ruthenium-Supported Bilayer Silica (2014) (39)
Ionicity of K chemisorbed on a Cu surface (1992) (39)
Photoabsorption of dioxasilyrane and silanone groups at the surface of silica (2001) (38)
Structure and stability of lithium (Li4 and Li6) clusters (1983) (38)
Bonding of NO to NiO(100) and NixMg1−xO(100) surfaces: A challenge for theory (2002) (37)
Ab initio calculations of 29Si solid state NMR chemical shifts of silane and silanol groups in silica (2000) (37)
Formation of Schottky Defects at the Surface of MgO, TiO2, and SnO2: A Comparative Density Functional Theoretical Study (2004) (37)
Surface reactivity of MgO oxygen vacancies (1999) (36)
Role of Surface Defects in the Activation of Supported Metals: A Quantum-Chemical Study of Acetylene Cyclotrimerization on Pd1/MgO (2000) (36)
Formation of CO2− Radical Anions from CO2 Adsorption on an Electron-Rich MgO Surface: A Combined ab Initio and Pulse EPR Study (2008) (36)
Modeling disorder in amorphous silica with embedded clusters: The peroxy bridge defect center (2001) (36)
Electron trapping at point defects on hydroxylated silica surfaces. (2007) (36)
Role of Heterojunction in Charge Carrier Separation in Coexposed Anatase (001)-(101) Surfaces. (2019) (35)
Atomistic Modeling of Corrosion Resistance: A First Principles Study of O2 Reduction on the Al(111) Surface Covered with a Thin Hydroxylated Alumina Film (2014) (35)
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. (2015) (35)
Pseudopotential SCF and Cl investigation of the electronic structure of PdH, PdC and PdCO (1982) (35)
Selectivity of Surface Defects for the Activation of Supported Metal Atoms: Acetylene Cyclotrimerization on Pd1/MgO (2002) (35)
Understanding surface core-level shifts using the Auger parameter: A study of Pd atoms adsorbed on ultrathin SiO2 films (2014) (35)
Electronic structure and magnetic moments of Co4 and Ni4 clusters supported on the MgO(001) surface (2001) (35)
Acetylene trimerization on Ag, Pd and Rh atoms deposited on MgO thin films. (2005) (35)
Pd nanoclusters at the MgO(100) surface (2005) (35)
Fifty–Fifty Zr–Ti Solid Solution with a TiO2-Type Structure: Electronic Structure and Photochemical Properties of Zirconium Titanate ZrTiO4 (2017) (34)
Tuning the work function of ultrathin oxide films on metals by adsorption of alkali atoms. (2008) (34)
Molecular orbital theory for the analysis of photoemission spectra (1990) (34)
Initial Formation of Positively Charged Gold on MgO(001) Thin Films: Identification by Experiment and Structural Assignment by Theory (2011) (34)
Tailoring the interaction strength between gold particles and silica thin films via work function control. (2009) (34)
Electronic structure and spectral properties of paramagnetic point defects in Si 3 N 4 (1999) (34)
Density functional theory study of TiO 2 /Ag interfaces and their role in memristor devices (2011) (34)
CO adsorption on Rh, Pd and Ag atoms deposited on the MgO surface: a comparative ab initio study (2003) (34)
Size and shape dependence of the electrostatic potential in cluster models of the MgO(100) surface (1996) (34)
Bonding of NH3, CO, and NO to NiO and Ni-doped MgO: a problem for density functional theory (2004) (34)
Palladium monomers, dimers, and trimers on the MgO(001) surface viewed individually. (2007) (33)
Adsorption of Late Transition Metal Atoms on MgO/Mo(100) and MgO/Ag(100) Ultrathin Films: A Comparative DFT Study (2009) (33)
Acetylene polymerization on supported transition metal clusters (2003) (33)
Complexes of platinum(II) with chiral diamines and guanosine. Stereochemical investigation related to the mechanism of the antitumor activity of cis-bis(amine)platinum(II) type complexes (1982) (33)
Band Gap of 3D Metal Oxides and Quasi-2D Materials from Hybrid Density Functional Theory: Are Dielectric-dependent Functionals Superior? (2019) (33)
Ab Initio Theory of Metal Deposition on SiO2. 1. Cun (n = 1−5) Clusters on Nonbridging Oxygen Defects (1999) (33)
Density-functional model cluster studies of EPR g tensors of Fs+ centers on the surface of MgO. (2006) (33)
Structure and ESR properties of self-trapped holes in pure silica from first-principles density functional calculations (2007) (32)
Oxide‐Supported Gold Clusters and Nanoparticles in Catalysis: A Computational Chemistry Perspective (2018) (32)
How Growing Conditions and Interfacial Oxygen Affect the Final Morphology of MgO/Ag(100) Films (2014) (32)
Role of Oxide Reducibility in the Deoxygenation of Phenol on Ruthenium Clusters Supported on the Anatase Titania (1 0 1) Surface (2016) (32)
Ab Initio Study of Transition Levels for Intrinsic Defects in Silicon Nitride (2011) (32)
Strain-induced formation of ultrathin mixed-oxide films (2011) (31)
QUANTUM CHEMISTRY OF OXIDE SURFACES: FROM CO CHEMISORPTION TO THE IDENTIFICATION OF THE STRUCTURE AND NATURE OF POINT DEFECTS ON MgO (2000) (31)
NO and NO2 Adsorption on Terrace, Step, and Corner Sites of the BaO Surface from DFT Calculations (2004) (31)
Adsorption of isolated Cu, Ni and Pd atoms on various sites of MgO(001): Density functional studies (1997) (31)
pH Dependent Electronic and Geometric Structures at the Water–Silica Nanoparticle Interface (2014) (31)
EPR and IR spectral properties of hydrogen-associated bulk and surface defects in SiO 2 : Ab initio calculations (1998) (31)
Simplified embedding schemes for the quantum-chemical description of neutral and charged point defects in SiO2 and related dielectrics (2000) (31)
Pd1/MgO(100): a model system in nanocatalysis (2002) (31)
Covalent and ionic contributions to the bonding of atomic and molecular adsorbates on metal surfaces: A cluster model approach (1990) (31)
Interaction of Ag, Rh, and Pd Atoms with MgO Thin Films Studied by the CO Probe Molecule (2003) (31)
Role of Dihydride and Dihydrogen Complexes in Hydrogen Evolution Reaction on Single-Atom Catalysts (2021) (31)
Comment on “First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001)” [Chem. Phys. Lett. 290 (1998) 255] (1999) (31)
O-2 activation by Au-5 clusters stabilized on clean and electron-rich MgO stepped surfaces (2010) (30)
Structural and electronic properties of bulk and ultrathin layers of V2O5 and MoO3 (2019) (30)
Ground- and excited-state properties of M-center oxygen vacancy aggregates in the bulk and surface of MgO (2003) (30)
F and F+ Centers on MgO/Ag(100) or MgO/Mo(100) ultrathin films: Are they stable? (2008) (30)
Conversion of NO to N 2 O on MgO Thin Films (2002) (30)
Li, Al, and Ni Substitutional Doping in MgO Ultrathin Films on Metals: Work Function Tuning via Charge Compensation (2012) (30)
CO adsorption on a silica bilayer supported on Ru(0001) (2016) (30)
Carbothermal Transformation of TiO2 into TiOxCy in UHV: Tracking Intrinsic Chemical Stabilities (2014) (30)
Bonding geometry and bonding character of thiocyanate adsorbed on a Ag(100) surface (1991) (29)
Hydration structure of the Ti(III) cation as revealed by pulse EPR and DFT studies: new insights into a textbook case. (2011) (29)
Direct measurement of the attractive interaction forces on F0 color centers on MgO(001) by dynamic force microscopy. (2010) (29)
Hybrid quantum-mechanical and molecular mechanics study of Cu atoms deposition on SiO2 surface defects (1998) (29)
Effects of relativity on the NiCO, PdCO, and PtCO bonding mechanism: a constrained space orbital variation analysis of density functional results (1996) (29)
Nature of Defect States in Nitrogen-Doped MgO (2010) (29)
DFT Study of CO2 Activation on Doped and Ultrathin MgO Films. (2015) (29)
Resolving all atoms of an alkali halide via nanomodulation of the thin NaCl film surface using the Au(111) reconstruction (2012) (29)
Nature of point defects on SiO2/Mo(112) thin films and their interaction with Au atoms. (2006) (29)
Nature of Sintering‐Resistant, Single‐Atom Ru Species Dispersed on Zirconia‐Based Catalysts: A DFT and FTIR Study of CO Adsorption (2018) (29)
Nucleation and growth of Ni clusters on regular sites and f centers on the MgO(001) surface (2003) (28)
CO Adsorption on Graphite-like ZnO Bilayers Supported on Cu(111), Ag(111), and Au(111) Surfaces (2017) (28)
Turning a Nonreducible into a Reducible Oxide via Nanostructuring: Opposite Behavior of Bulk ZrO2 and ZrO2 Nanoparticles Toward H2 Adsorption (2016) (28)
Modification of structural and chemisorption properties of small palladium clusters supported on the MgO(0 0 1) surface from density functional calculations (2000) (28)
Evidence of Charge Transfer to Atomic and Molecular Adsorbates on ZnO/X(111) (X = Cu, Ag, Au) Ultrathin Films. Relevance for Cu/ZnO Catalysts (2018) (28)
Structure and bonding in Cr(CO) sub 5 H sub 2 and Cr(CO) sub 4 (H sub 2 ) sub 2 complexes (1990) (28)
Electronic Effects in the Activation of Supported Metal Clusters: Density Functional Theory Study of H2 Dissociation on Cu/SiO2 (1999) (28)
Theoretical investigation of the interaction between the hydrogen atom and Pd clusters (1985) (28)
CO+NO versus CO+O2 Reaction on Monolayer FeO(111) Films on Pt(111) (2011) (27)
Evidence for a size-selective adsorption mechanism on oxide surfaces: Pd and Au atoms on SiO2/Mo(112). (2008) (27)
Electronic structure and properties of nickel clusters: Ni6, Ni8, Ni19, and Ni44 (1992) (27)
Paramagnetic centers in Ge-doped silica: A first-principles study (2000) (27)
Applicability of a pseudopotential CI method to the investigation of ground and excited states of molecular systems: NaCO, Li2H, Al2 and AlH (1983) (27)
Theoretical investigation of the electronic structure and of the potential energy curves for the lowest-lying states of Ge2 (1983) (27)
Observable consequences of formation of Au anions from deposition of Au atoms on ultrathin oxide films. (2007) (27)
Adsorption properties of Ni4 and Ni8 clusters supported on regular and defect sites of the MgO (001) surface (2002) (27)
Properties of alkali metal atoms deposited on a MgO surface: a systematic experimental and theoretical study. (2008) (27)
Formation of Pd dimers at regular and defect sites of the MgO(100) surface: cluster model calculations (2005) (27)
Electronic structure of nickel carbonyl clusters : chemical bonding and spectroscopy of [Ni5(CO)12]2-, [Ni6(CO)12]2-, and [Ni8C(CO)16]2- studied by the LCGTO-LDF method (1990) (26)
Reactivity of (H+)(e−) color centers at the MgO surface: formation of O2− and N2− radical anions (2003) (26)
A Molecular Tool for Measuring the Electron-Acceptor Ability of Ligands from Crystallographic Data (2004) (26)
Interaction of H2 with strained rings at the silica surface from ab initio calculations (2000) (26)
Optical properties of Cu nanoclusters supported on MgO(100). (2004) (26)
A route toward the generation of thermally stable Au cluster anions supported on the MgO surface. (2008) (26)
Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT. (2015) (26)
Optical properties of peroxy radicals in silica: Multiconfigurational perturbation theory calculations (2001) (26)
On the ground-state properties of the germanium dimer (1984) (26)
On the nature of the bonding in Mg4 and Ca4 clusters (1982) (26)
The 17O hyperfine structure of trapped holes photo generated at the surface of polycrystalline MgO (2005) (25)
Adsorption of Au and Pd Atoms on Thin SiO2 Films: the Role of Atomic Structure (2008) (25)
Paramagnetism of high nuclearity metal cluster compounds as derived from local density functional calculations (1991) (25)
Metal/oxide adhesion energies from first-principles (2002) (25)
Relative stabilities of hydridocarbonyl and formyl complexes of Rh and Pd: A theoretical study (1988) (25)
Alkali Metal Doping of MgO: Mechanisms of Formation of Paramagnetic Surface Centers (2003) (25)
Theoretical characterization of charge-transfer reactions between N2 and O2 molecules and paramagnetic oxygen vacancies on the MgO surface (2001) (25)
Li atoms deposited on single crystalline MgO(001) surface. A combined experimental and theoretical study (2008) (25)
Trends in Adhesion Energies of Gold on MgO(100), Rutile TiO2(110), and CeO2(111) Surfaces: A Comparative DFT Study (2017) (25)
N-2(-) radical anion reversibly formed at the surface of "electron-rich" alkaline-earth oxides (2000) (25)
On the origin of the 5.0 and 7.6 eV absorption bands in oxygen deficient α-quartz and amorphous silica. A first principles quantum-chemical study (1997) (25)
Theory of Ferromagnetism in Reduced ZrO2–x Nanoparticles (2018) (25)
Chemistry on single atoms: key factors for the acetylene trimerization on MgO-supported Rh, Pd, and Ag atoms (2004) (25)
Electronic structure of Al, Ga, In and Cu doped ZnO/Cu(111) bilayer films. (2018) (24)
Nitrogen doping in coexposed (001)-(101) anatase TiO2 surfaces: a DFT study. (2019) (24)
Realization of an atomic sieve: Silica on Mo(112) (2009) (24)
Cluster and periodic ab initio calculations on the adsorption of CO2 on the SnO2(110) surface (2001) (24)
Nano-assembled Pd catalysts on MgO thin films (2001) (24)
O− radical anions on polycrystalline MgO (2002) (24)
Theory of oxides surfaces, interfaces and supported nano-clusters (2007) (24)
CALCULATED SPECTRAL PROPERTIES OF SELF-TRAPPED HOLES IN PURE AND GE-DOPED SIO2 (1999) (23)
Partially hydroxylated polycrystalline ionic oxides: a new route toward electron-rich surfaces. (2007) (23)
Mixed-basis approach to the chemisorption problem; example of H chemisorption on Lin clusters which model the Li (100) surface (1984) (23)
Ionic and covalent electronic states for K adsorbed on Cu5 and Cu25 cluster models of the Cu(100) surface (1995) (23)
Quantum confinement in group III-V semiconductor 2D nanostructures. (2020) (23)
Radical versus nucleophilic mechanism of formaldehyde polymerization catalyzed by (WO3)3 clusters on reduced or stoichiometric TiO2(110). (2012) (23)
CO Adsorption on One-, Two-, and Three-Dimensional Au Clusters Supported on MgO/ Ag(001) Ultrathin Films (2009) (23)
Five-coordinate platinum (II) alkyne complexes: synthesis, ab initio calculations and crystal and molecular structure of [PtI2(Me2phen)η2PhCCPh]·CHCl3 (1998) (22)
Rational Design of Semiconductor Heterojunctions for Photocatalysis (2021) (22)
Analysis of electronic contributions to the vibrational frequency of CO/Cu2O(111) (1999) (22)
X-ray Photoemission Study of the Charge State of Au Nanoparticles on Thin MgO/Fe(001) Films (2009) (22)
Azide-Alkyne Click Chemistry over a Heterogeneous Copper-Based Single-Atom Catalyst (2022) (22)
Halogen ions adsorption at silver and platinum surfaces: A quantum chemical study (1996) (22)
A DFT study of Ni clusters deposition on titania and zirconia (101) surfaces (2016) (22)
Developing magnetic and metallic behavior in high-nuclearity nickel cluster carbonyls. A LCGTO-LDF study of [Ni3(CO)18]n,[Ni10Ge(CO)20]n, [Ni32C6(CO)36]n, and [Ni44(CO)48]n compounds (1992) (22)
CO2 Activation and Hydrogenation: A Comparative DFT Study of Ru10/TiO2 and Cu10/TiO2 Model Catalysts (2017) (21)
Transition metals supported on oxides: density functional cluster studies of palladium deposition on MgO(001) (1999) (21)
Surface defects and their impact on the electronic structure of Mo-doped CaO films: an STM and DFT study. (2014) (21)
Chapter 3 - Theory of point defects at the MgO surface (2001) (21)
Spin states and quenching of magnetism in naked and carbonylated nickel clusters (1987) (21)
Analysis of the bonding mechanism of benzene on Cu(110), Cu(111), Pd(111) and the effect of coadsorbed C1 atoms (1996) (21)
Low-lying electronic states of Ben clusters (n = 7, 10, 13) and of the Be7H system (1984) (21)
Interaction of CO, CO2 and CH4 with mesoporous organosilica: Periodic DFT calculations with dispersion corrections (2010) (21)
Unraveling the atomic structure, ripening behavior, and electronic structure of supported Au20 clusters (2020) (21)
Controlling the charge state of single Mo dopants in a CaO film (2013) (21)
EPR properties of Au atoms adsorbed on various sites of the MgO(100) surface from relativistic DFT calculations (2006) (21)
Electronic Structure and Reactivity of the FS(H)+ Defect Center at the MgO (001) Surface (2001) (21)
Vibrational and electron paramagnetic resonance properties of free and MgO supported AuCO complexes. (2006) (20)
Magnetic properties of nitrogen-doped ZrO2: Theoretical evidence of absence of room temperature ferromagnetism (2016) (20)
Theoretical Aspects of the Electronic Structure and the Stability of Small Clusters (1984) (20)
A Theoretical Study of Catalytic Coupling of Propyne on Cu{111} (2000) (20)
Ultrathin silica films on Pd(111): Structure and adsorption properties (2018) (20)
Local environment of electrons trapped at the MgO surface: Spin density on the oxygen ions from O- 17 hyperfine coupling constants (2004) (20)
Electron traps on oxide surfaces: (H+)(e-) pairs stabilized on the surface of 17O enriched CaO. (2006) (20)
Universal Principles for the Rational Design of Single Atom Electrocatalysts? Handle with Care (2022) (20)
Charge Carriers Cascade in a Ternary TiO2/TiO2/ZnS Heterojunction: A DFT Study (2020) (20)
Low-lying states and electronic structures of Sn2 and Pb2 molecules (1985) (20)
Modifying the adsorption characteristic of inert silica films by inserting anchoring sites. (2009) (20)
Mechanisms of Proton Formation from Interaction of H2 with E‘ and Oxygen Vacancy Centers in SiO2: Cluster Model Calculations (2000) (19)
DFT Simulations of Titanium Oxide Films on Titanium Metal (2013) (19)
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 (2014) (19)
Does the electronegativity scale apply to ionic crystals as to molecules? A theoretical study of the bonding character in molecular and crystalline alkaline-earth oxides based on dipole moments (1995) (19)
Properties of two-dimensional insulators: a DFT study of Co adsorption on NaCl and MgO ultrathin films. (2014) (19)
Nature of Paramagnetic Species in Nitrogen-Doped SnO2: A Combined Electron Paramagnetic Resonance and Density Functional Theory Study (2015) (19)
Self-doping of ultrathin insulating films by transition metal atoms. (2014) (19)
Metal-metal bonding in free and ligated nickel clusters (1993) (18)
Influence of surface hydroxylation on the Ru atom diffusion on the ZrO2(101) surface: A DFT study (2017) (18)
Atomic Scale Structure and Reduction of Cerium Oxide at the Interface with Platinum (2015) (18)
F-S(+) and F-S(+)(OH-) defect centers at the MgO(100) surface: cluster and periodic calculations (2004) (18)
Adsorption of NO and NO2 on terrace and step sites and on oxygen vacancies of the CaO(100) surface (2004) (18)
A DFT Study of the Reactivity of Anatase TiO2 and Tetragonal ZrO2 Stepped Surfaces Compared to the Regular (101) Terraces. (2015) (18)
Properties of Pt-supported iron oxide ultra-thin films: similarity of Hubbard-corrected and hybrid density functional theory description. (2014) (18)
Theoretical treatment of semiconductor heterojunctions for photocatalysis: the WO3/BiVO4 interface (2019) (18)
Solar-driven chemistry: towards new catalytic solutions for a sustainable world (2019) (18)
Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001) (2016) (18)
Core Level Spectroscopies for Magnetic Phenomena : Theory and Experiment (1995) (18)
TiO2 and ZrO2 in biomass conversion: why catalyst reduction helps (2018) (18)
Catalytic dissociation of N2O on pure and Ni-doped MgO surfaces (2006) (17)
Charge transfer effects and photoemission in transition metal oxides (1996) (17)
The adsorption of CO on {Ni}/{W(110) }: a joint experimental and theoretical study (1995) (17)
Nature of SrTiO3/TiO2 (anatase) heterostructure from hybrid density functional theory calculations. (2020) (17)
Lithium incorporation into a silica thin film: Scanning tunneling microscopy and density functional theory (2009) (17)
Band Gap in Magnetic Insulators from a Charge Transition Level Approach (2020) (17)
Nature and Role of Surface Junctions in BiOIO3 Photocatalysts (2021) (17)
Electronic Structure of Defect Centers P1, P2, and P4 in P-Doped SiO2 (2001) (17)
Adsorption of Benzene on Cu(100) and on Cu(100) Covered with an Ultrathin NaCl Film: Molecule–Substrate Interaction and Decoupling (2015) (17)
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). (1996) (17)
Tuning the Charge State of (WO3)3 Nanoclusters Deposited on MgO/Ag(001) Films (2012) (17)
Charging and stabilization of Pd atoms and clusters on an electron-rich MgO surface (2008) (16)
Cu atoms and clusters on regular and defect sites of the SiO2 surface. Electronic structure and properties from first principle calculations (1999) (16)
Reducibility of ZrO2/Pt3Zr and ZrO2/Pt 2D films compared to bulk zirconia: a DFT+U study of oxygen removal and H2 adsorption. (2017) (16)
Ferromagnetic Interactions in Highly Stable, Partially Reduced TiO2 : The S=2 State in Anatase. (2017) (16)
CO adsorption on Ni4 and Ni8 clusters deposited on regular and defect sites of the MgO(001) surface (2005) (16)
On the origin of bonding and vibrational frequency shifts for CO adsorbed on neutral, cationic and anionic gold clusters (2008) (16)
Coordination of boron and phosphorous in Borophosphosilicate glasses (2003) (16)
Promotion by alkali metals: a theoretical analysis of the vibrational shift of CO coadsorbed with K on Cu(100) (1993) (15)
Cluster and periodic DFT calculations of MgO/Pd(CO) and MgO/Pd(CO)(2) surface complexes. (2005) (15)
Electronic structure and reactivity of the transition-metal lithides ScLi, CuLi and PdLi (1985) (15)
Bonding of transition metal atoms on the Al(100) surface from density functional calculations. I. Anomalous work function change as relativistic effect (1998) (15)
Formation of superoxo species by interaction of O(2) with Na atoms deposited on MgO powders: a combined continuous-wave EPR (CW-EPR), hyperfine sublevel correlation (HYSCORE) and DFT study. (2010) (14)
Methanol Oxidation Reaction on α‐Tungsten Carbide Versus Platinum (1 1 1) Surfaces: A DFT Electrochemical Study (2015) (14)
Effect of Nanostructuring on the Reactivity of Zirconia: A DFT+U Study of Au Atom Adsorption (2016) (14)
ROLE OF SURFACE HETEROGENEITY IN THE CHEMICAL BOND OF MGO : IONIC CHARACTER OF REGULAR AND DEFECT SURFACE SITES (1996) (14)
Theoretical modeling of photon- and electron-stimulated Na and K desorption from SiO2 (2004) (14)
Spontaneous Oxidation of Ni Nanoclusters on MgO Monolayers Induced by Segregation of Interfacial Oxygen. (2015) (14)
Charge transfer and charge conversion of K and N defect centers in Si 3 N 4 (2000) (14)
Mechanism of charging of Au atoms and nanoclusters on Li doped SiO2/Mo(112) films. (2010) (14)
Lateral manipulation of atomic vacancies in ultrathin insulating films. (2015) (14)
Bonding of NO on NixMg1−xO powders: an EPR and computational study (2003) (13)
Local zero-bias anomaly in tunneling spectra of a transition-metal oxide thin film (2007) (13)
Electrostatic and chemical bonding contributions to the cation core level binding energy shifts in MgO, CaO, SrO, BaO. A cluster model study (1993) (13)
Reduced sintering of mass-selected Au clusters on SiO2 by alloying with Ti: an aberration-corrected STEM and computational study. (2018) (13)
Reductant composition influences the coordination of atomically dispersed Rh on anatase TiO2 (2020) (13)
Quantum chemical modelling case studies relevant to metal oxide dissolution and catalysis (2001) (13)
Core Level Spectroscopies for Magnetic Phenomena (1995) (13)
The importance of correlation effects on the bonding of atomic oxygen on Pt(111) (1996) (13)
Size-Dependent Penetration of Gold Nanoclusters through a Defect-Free, Nonporous NaCl Membrane. (2016) (13)
Spontaneous doping of two-dimensional NaCl films with Cr atoms: aggregation and electronic structure. (2015) (13)
Ab initio molecular dynamics simulation of NO reactivity on the CaO(001) surface. (2006) (13)
Structure of ultrathin crystalline SiO2 films on Mo(112) (2004) (13)
Bonding of water ligands to copper and nickel atoms: crucial role of intermolecular electron correlation (1986) (13)
Bending Rigidity of 2D Silica. (2018) (13)
Role of Metal/Oxide Interfaces in Enhancing the Local Oxide Reducibility (2018) (13)
Dopant-Induced Diffusion Processes at Metal–Oxide Interfaces Studied for Iron- and Chromium-Doped MgO/Mo(001) Model Systems (2016) (12)
Stabilizing monomeric iron species in a porous silica/Mo(112) film. (2010) (12)
Potential energy surfaces of low-lying states of the aluminum trimer (1987) (12)
On the Real Nature of Rh Single‐Atom Catalysts Dispersed on the ZrO2 Surface (2020) (12)
In situ Vibrational Spectroscopy of Contact Adsorbed Thiocyanate on Silver Electrodes: Experiment and Theory (1991) (12)
Determination of Silica and Germania Film Network Structures on Ru(0001) at the Atomic Scale (2018) (12)
Oxygen Vacancy in Wurtzite ZnO and Metal-Supported ZnO/M(111) Bilayer Films (M = Cu, Ag and Au) (2018) (12)
29Si solid state NMR of hydroxyl groups in silica from first principle calculations (1999) (12)
Electronic structure of the paramagnetic boron oxygen hole center in B-doped SiO 2 (2001) (12)
Formation of Reversible Adducts by Adsorption of Oxygen on Ce–ZrO2: An Unusual η2 Ionic Superoxide (2019) (12)
AB INITIO THEORY OF POINT DEFECTS IN SiO2 (2000) (12)
A DFT study of PtAu bimetallic clusters adsorbed on MgO/Ag(100) ultrathin films. (2010) (12)
Role of surface termination in forming type-II photocatalyst heterojunctions: the case of TiO2/BiVO4 (2020) (12)
Adsorption of transition metal atoms on the NiO(100) surface and on NiO/Ag(100) thin films (2008) (12)
ZrO2 Nanoparticles: a density functional theory study of structure, properties and reactivity (2017) (12)
Structural, electronic and photochemical properties of cerium-doped zirconium titanate (2020) (11)
Steric and Orbital Effects Induced by Isovalent Dopants on the Surface Chemistry of ZrO2 (2021) (11)
Adsorption of Li, Na, K, and Mg Atoms on Amorphous and Crystalline Silica Bilayers on Ru(0001): A DFT Study (2014) (11)
Systematic Density Functional Study of the Adsorption of Transition Metal Atoms on the MgO(001) Surface. (1997) (11)
Spontaneous Formation of Gold Cluster Anions on ZnO/Cu(111) Bilayer Films (2019) (11)
Density Functional Theory Estimate of Halide Perovskite Band Gap: When Spin Orbit Coupling Helps (2022) (11)
Adsorption complexes on oxides: Density functional model cluster studies (1996) (11)
Adsorption and Dimerization of Late Transition Metal Atoms on the Regular and Defective Quartz (001) Surface (2017) (11)
The reactivity of CO2 with K atoms adsorbed on MgO powders. (2009) (11)
Comment on: The structure of monolayer SiO2 on Mo(112): A 2-D [Si-O-Si] network or isolated [SiO4] units? (2007) (11)
Gold Nanostructures on TiOx/Mo(112) Thin Films (2008) (11)
Structure, Composition, and Electronic Properties of TiOx/Mo(112) Thin Films (2007) (10)
Fast atom bombardment mass spectrometry of ionic gold(I) and gold(III) carbene derivatives: An investigation of the formation of [M – H]+ species (1991) (10)
Adsorption of CS2 on MgO microcrystals: formation of a S-doped MgO surface (2002) (10)
Two-dimensional oxides and their role in electron transfer mechanisms with adsorbed species. (2014) (10)
Reduction of Hydrogenated ZrO2 Nanoparticles by Water Desorption (2017) (10)
Z-Scheme versus type-II junction in g-C3N4/TiO2 and g-C3N4/SrTiO3/TiO2 heterostructures (2021) (10)
Nanocatalysis: Staying put. (2009) (10)
Phosphorous–oxygen hole centers in phosphosilicate glass films (2006) (10)
Spectroscopic Evidences of Charge Transfer Phenomena and Stabilization of Unusual Phases at Iron Oxide Monolayers Grown on Pt(111) (2013) (10)
Infra-red, electron paramagnetic resonance and X-ray photoemission spectral properties of point defects in silica from first-principle calculations (1999) (9)
Structure of a Silica Thin Film on Oxidized Cu(111): Conservation of the Honeycomb Lattice and Role of the Interlayer (2020) (9)
The photoactive nitrogen impurity in nitrogen-doped zirconium titanate (N-ZrTiO4): a combined electron paramagnetic resonance and density functional theory study (2017) (9)
Hydrogen Adsorption on Free-Standing and Ag–Pt Supported TiO2 Thin Films (2018) (9)
Ferromagnetism in nitrogen-doped BaO: a self-interaction corrected DFT study. (2017) (9)
Adsorption of Ethyne on Cu(110): Experimental and Theoretical Study (1997) (9)
Electronic Structures of Metal Clusters and Cluster Compounds (2007) (9)
STRUCTURE AND PROPERTIES OF DIMER, TRIMER AND TETRAMER AGGREGATES OF METHYLTRIOXORHENIUM(MTO) : AN AB INITIO STUDY (1996) (9)
Growth and Atomic‐Scale Characterization of Ultrathin Silica and Germania Films: The Crucial Role of the Metal Support (2020) (9)
Numerical Simulations of Defective Structures: The Nature of Oxygen Vacancy in Non-reducible (MgO, SiO2, ZrO2) and Reducible (TiO2, NiO, WO3) Oxides (2015) (9)
Phonon-mediated electron transport through CaO thin films. (2015) (9)
Anchoring Small Au Clusters on the Dehydroxylated and Hydroxylated SiO2 α-Quartz (001) Surface via Ti-Alloying (2017) (9)
Probing the basicity of regular and defect sites of alkaline earth metal oxide surfaces by BF3 adsorption: a theoretical analysis. (2004) (9)
The treatment of the spin coupling in the bonding of NO to the Ni-doped MgO (100) surface (2003) (9)
NO adsorption on the stoichiometric and reduced SnO2(110) surface (2005) (9)
Electronic structure of metal carbonyl clusters. 2. An INDO investigation of tetra-, penta-, and hexanuclear nickel complexes (1984) (9)
The Atomic Structure of a Metal-Supported Two-Dimensional Germania Film (2018) (9)
First principle calculations of the optical properties of a neutral oxygen vacancy in Ge-doped silica (1999) (8)
pH Dependence of MgO, TiO2, and γ-Al2O3 Surface Chemistry from First Principles (2022) (8)
CO Oxidation Promoted by a Pt4/TiO2 Catalyst: Role of Lattice Oxygen at the Metal/Oxide Interface (2018) (8)
Oxide films at the nanoscale: new structures, new functions, and new materials (2012) (8)
CO Chemisorption on Oxide Surfaces: Bonding and Vibrations (1992) (8)
The Overproduction of Truth: Passion, Competition, and Integrity in Modern Science (2018) (8)
BONDING AND ADSORBATE CORE LEVEL SHIFTS OF TRANSITION METAL ATOMS ON THE AL(100) SURFACE FROM DENSITY FUNCTIONAL CALCULATIONS (1999) (8)
N2−Radical Anions Trapped in Bulk Polycrystalline MgO (2010) (8)
Bonding Properties of Isolated Metal Atoms on Two-Dimensional Oxides (2020) (8)
Nature of Atomically Dispersed Ru on Anatase TiO2: Revisiting Old Data Based on DFT Calculations (2019) (8)
Nb-doped CaO: an efficient electron donor system (2014) (8)
Elemental and molecular clusters : proceedings of the 13th International School, Erice, Italy, July 1-15, 1987 (1988) (8)
Adsorption and Reaction of CO and CO2 at the Surface and Defect Sites of MgO and NiO (1993) (8)
Electronic and magnetic properties of organometallic clusters: From the molecular to the metallic state (1992) (8)
Cluster model approach to chemisorption on aluminum: Surface relaxation effects on the interaction of atomic oxygen with the Al(111) surface (1988) (7)
WO3/BiVO4 Photoanodes: Facets Matching at the Heterojunction and BiVO4 Layer Thickness Effects (2021) (7)
Cluster-model study of the interaction of halogen atoms with Ag clusters (1989) (7)
Bonding of vinylidene on Pd(111) (1998) (7)
From Crystalline to Amorphous Germania Bilayer Films at the Atomic Scale: Preparation and Characterization (2019) (7)
The epitaxial growth of ZnO films on Cu(111) surface: Thickness dependence (2019) (7)
Formation of Cationic Gold Clusters on the MgO Surface from Au(CH3)2(acac) Organometallic Precursors: A Theoretical Analysis (2007) (7)
Single Atom Catalysts: What Matters Most, the Active Site or The Surrounding? (2022) (7)
The electronic structure of carbonyl metal clusters (1982) (7)
Reactivity of low-coordinated MgO anions towards CO : A DFT study of (CnOn+1)2- polymeric species (2005) (7)
Layered oxides as cathode materials for beyond-Li batteries: A computational study of Ca and Al intercalation in bulk V2O5 and MoO3 (2021) (7)
Pseudopotential calculations on hydrogen bonded systems : H2O, CH3OH and HCOOH dimers (1979) (6)
Theoretical INDO Investigation of the Electronic Structure of Aluminium Clusters (1989) (6)
Theory of Metal Clusters on the MgO Surface: The Role of Point Defects (2007) (6)
Characterization of Acid and Basic Sites on Zirconia Surfaces and Nanoparticles by Adsorbed Probe Molecules: A Theoretical Study (2020) (6)
Cluster Catalysis with Lattice Oxygen: Tracing Oxygen Transport from a Magnetite (001) Support onto Small Pt Clusters (2021) (6)
Electronic structure of CuWO4: dielectric-dependent, self-consistent hybrid functional study of a Mott–Hubbard type insulator (2019) (6)
Plasmonic Au nanoclusters dispersed in nitrogen-doped graphene for light-to-hydrogen conversion (2021) (6)
Superoxo and Peroxo Complexes on Single-Atom Catalysts: Impact on the Oxygen Evolution Reaction (2022) (6)
The electronic structure of an oxygen defect in NiO (100) (1994) (6)
Support effects and reaction mechanism of acetylene trimerization over silica-supported Cu 4 clusters: A DFT study (2018) (6)
The electronic structure of small metallic clusters. Part III. AB initio calculations of the interaction of atomic hydrogen with small Lin (n = 3, 4, 5) clusters (1981) (6)
Band offset in semiconductor heterojunctions (2021) (6)
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 (2014) (6)
Interfacing single-atom catalysis with continuous-flow organic electrosynthesis. (2022) (6)
Modelling of an ultra-thin silicatene/silicon-carbide hybrid film (2016) (6)
Enhanced magnetic moments of Fe clusters supported on MgO/Fe(001) ultrathin films. (2009) (5)
The Overproduction of Truth (2018) (5)
DFT Study of 17O NMR Spectroscopy Applied to Zirconia Surfaces and Nanoparticles (2019) (5)
Modeling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional (2022) (5)
Role of Nanostructuring on the Properties of Oxide Materials: The Case of Zirconia Nanoparticles (2019) (5)
LaFeO3 meets nitrogen-doped graphene functionalized with ultralow Pt loading in an impactful Z-scheme flatform for photocatalytic hydrogen evolution (2022) (5)
Zero-bias conductance anomaly of a FeO-bound Au atom triggered by CO adsorption (2009) (5)
Theory of nanoscale atomic lithography. An ab initio study of the interaction of "cold" Cs atoms with organthiols self-assembled monolayers on Au(111). (2005) (5)
Size and Shape Dependence of the Electronic Structure of Gold Nanoclusters on TiO2. (2021) (5)
Density Functional Cluster Calculations on Metal Deposition at Oxide Surfaces (1997) (5)
MgO(100)表面の欠陥サイトでのPd二量体の核形成 (2004) (4)
X-Ray Photoelectron Spectroscopy of CuO and NiO Single Crystals (1992) (4)
17O NMR as a measure of basicity of alkaline-earth oxide surfaces: A theoretical study. (2019) (4)
The electronic structure of small metallic clusters. Part II. Pseudopotential calculations of lithium clusters, Lin, of increasing nuclearity (8 ⩽ n ⩽ 32) (1981) (4)
Interface Oxygen Induced Internal Structures of Ultrathin MgO Islands Grown on Ag(100) (2020) (4)
H 2 Adsorption on Wurtzite ZnO and on ZnO/M(111) (M=Cu, Ag and Au) Bilayer Films (2019) (4)
Applied vs fundamental research in heterogeneous photocatalysis: problems and perspectives. An introduction to ‘physical principles of photocatalysis’ (2020) (4)
Modelling single atom catalysts for water splitting and fuel cells: A tutorial review (2023) (4)
Vibrational Properties of CO Adsorbed on Au Single Atom Catalysts on TiO2(101), ZrO2(101), CeO2(111), and LaFeO3(001) Surfaces: A DFT Study (2021) (4)
Characterization of O−-Centers on Single Crystalline MgO(001)-Films (2015) (4)
Mechanism of the Cyclo-Oligomerisation of C2 H2 on Anatase TiO2 (101) and (001) Surfaces and Their Reduction: An Electron Paramagnetic Resonance and Density Functional Theory Study. (2016) (4)
Role of surface termination and quantum size in α-CsPbX3 (X = Cl, Br, I) 2D nanostructures for solar light harvesting. (2021) (4)
CHEMICAL BONDING IN LOW, MEDIUM- AND HIGH-NUCLEARITY NICKEL CARBONYL CLUSTERS (1992) (4)
Influence of Strain on Acid–Basic Properties of Oxide Surfaces (2020) (4)
A Few Questions about Single-Atom Catalysts: When Modeling Helps (2022) (3)
Does the Oxygen Evolution Reaction Follow the Classical Oh*, O*, Ooh* Path on Single Atom Catalysts? (2023) (3)
The electronic structure of small metallic clusters Part V: A SCF CI calculation of the interaction of molecular hydrogen with a Li4 cluster (1981) (3)
DFT study of electronic properties of N-doped ZnO and ZnO/Cu(111) bilayer films (2021) (3)
Growth and characterization of Ca-Mo mixed oxide films on Mo(001). (2019) (3)
Role of support in tuning the properties of single atom catalysts: Cu, Ag, Au, Ni, Pd, and Pt adsorption on SiO2/Ru, SiO2/Pt, and SiO2/Si ultrathin films. (2021) (3)
Vibrations of CO on strained Cu(100) surfaces. A cluster model analysis (1996) (3)
Structure and Band Alignment of InP Photocatalysts Passivated by TiO2 Thin Films (2021) (3)
Precursor chemistry of h-BN: adsorption, desorption, and decomposition of borazine on Pt(110). (2020) (3)
Iso-valent doping of reducible oxides: a comparison of rutile (110) and anatase (101) TiO2 surfaces (2021) (3)
Investigation of defects on MgO films grown on Ag(001) - A combined dynamic force and scanning tunneling microscopy study (2010) (3)
Comparative ab initio study of the structure and stability of H- and Li-anions in silica networks (2004) (3)
Size-dependent dissociation of small cobalt clusters on ultrathin NaCl films (2017) (3)
CH3Br adsorption on MgO/Mo ultrathin films: A DFT study (2018) (3)
A DFT Study of Formic Acid Decomposition on the Stoichiometric SnO2 Surface as a Function of Iso-Valent Doping (2021) (2)
Smart Materials from Nanotechnology for Global Challenges (2014) (2)
g-tensor and hyperfine splitting of , , defect centers in KCl from DFT calculations (2009) (2)
Assessing the film-substrate interaction in germania films on reconstructed Au(111) (2019) (2)
Growth of N‐Heterocyclic Carbene Assemblies on Cu(100) and Cu(111): From Single Molecules to Magic‐Number Islands (2022) (2)
Charge transfers at metal/oxide interfaces: a DFT study of formation of K delta+ and Au delta- species on MgO/Ag(100) ultra-thin films from deposition of neutral atoms. (2006) (2)
Transition metal atom-water complexes: A quantum chemical study including electron correlation (1987) (2)
Covalent Adsorption of N-Heterocyclic Carbenes on a Copper Oxide Surface (2022) (2)
Publish or perish (2018) (2)
Magnetic nature and hyperfine interactions of transition metal atoms adsorbed on ultrathin insulating films: a challenge for DFT. (2022) (2)
Molecular orbital study of the bridging dioxygen ligand in [Al2(CH3)6(O2)]– (1987) (2)
Prediction of 2D ferromagnetism and monovalent europium ions in EuBr/graphene heterojunctions. (2021) (2)
Cluster Modelling of Oxide Surfaces: Structure, Adsorption and Reactivity (1997) (2)
Structure and Properties of Metal Clusters and Colloids in Ligand Shells (1996) (2)
Activation of Oxygen on MgO: O2·‐ Radical Ion Formation on Thin, Metal‐Supported MgO(001) Films. (2011) (2)
Charging phenomena on doped wide-gap oxides: identifying the key parameters by DFT calculations. (2014) (2)
Electronic Structure of Small Carbon, Silicon, and Germanium Clusters (1987) (2)
Chapter 1 Numerical Simulations of Defective Structures : The Nature of Oxygen Vacancy in Non-reducible ( MgO , SiO 2 , ZrO 2 ) and Reducible ( TiO 2 , NiO , WO 3 ) Oxides (2018) (2)
Electronic Structure of Naked, Ligated and Supported Transition Metal Clusters from ‘First Principles’ Density Functional Calculations (2008) (2)
First Principles Calculations on Oxide‐Based Heterogeneous Catalysts and Photocatalysts: Problems and Advances (2015) (2)
Role of Structural Flexibility on the Physical and Chemical Properties of Metal-Supported Oxide Ultrathin Films (2016) (2)
pH- and Facet-Dependent Surface Chemistry of TiO2 in Aqueous Environment from First Principles (2023) (1)
Structural and electronic properties of V$_2$O$_5$ and MoO$_3$ bulk and ultrathin layers (2018) (1)
Correction to “Gold and Silver Clusters on TiO2 and ZrO2 (101) Surfaces: Role of Dispersion Forces” (2015) (1)
Quantum confinement in chalcogenides 2D nanostructures from first principles (2022) (1)
Role of Point Defects in the Catalytic Activation of Pd Atoms Supported on the MgO Surface (2001) (1)
Ionic Bonding of Adsorbates on Surfaces: Theoretical Characterization and Observable Consequences (1992) (1)
Some comments on the stable forms of small alkali metal clusters (1986) (1)
SIMULATIONS OF UV INDUCED PROCESSES IN SILICA GLASSES (2001) (1)
Structural and electronic properties of TiO2 from first principles calculations (2021) (1)
Optical Absorption and Nonradiative Decay Mechanism ofE0 Center in Silica (1998) (1)
Computer generation of symmetry-adapted molecular orbitals (1981) (1)
First principles approach to solar energy conversion efficiency of semiconductor heterojunctions (2022) (1)
Erratum: Bending Rigidity of 2D Silica [Phys. Rev. Lett. 120, 226101 (2018)]. (2021) (1)
Theoretical Investigation of Surface Relaxation Effects on Chemisorption of Atomic Oxygen on Aluminum Clusters (1987) (1)
How different are mechanisms of chemical reactions on atoms and clusters compared to their bulk analogs (2001) (1)
Excited States in Metal Oxides by Configuration Interaction and Multireference Perturbation Theory (2000) (1)
Pseudopotential multireference single and double excited configuration interaction calculations of nickel-containing molecules. 4. HNiSiH3 and HNiAlH3 as minimum models of hydrogen atoms chemisorption on a supported nickel atom (1991) (1)
Theory of surface clusters in external fields: Influence of multipole embedding on local adsorbate binding (1992) (1)
Coordination of dihydrogen to transition metal complexes: ab initio investigation of Cr(CO)5(H2) and Cr(CO)4(H2)2 (1989) (1)
Continuous network structure of two-dimensional silica across a supporting metal step edge: An atomic scale study (2021) (1)
Structure and dynamics of CaO films: A computational study of an effect of external static electric field (2017) (1)
Vibrational frequencies of CO adsorbed on silica supported Mo atoms from density functional calculations (2001) (1)
Structures and properties of Pd nanoparticles intercalated in layered TiO2: A computational study (2021) (1)
Chemical Reactivity of Supported ZnO Clusters: Undercoordinated Zinc and Oxygen Atoms as Active Sites (2020) (1)
Principles of Surface Physics. By Friedhelm Bechstedt. (2005) (1)
Design of novel WO3-based materials with tailored optical, photo-redox or catalytic properties (2012) (0)
Tungsten oxide: defects, dopants and nanostructures (2013) (0)
Frontispiece: Growth and Atomic‐Scale Characterization of Ultrathin Silica and Germania Films: The Crucial Role of the Metal Support (2021) (0)
Do we still believe in science? (2018) (0)
Theory of magnetic impurities in insulating and semiconducting oxides. Problems (and solutions (2012) (0)
Properties of oxide ultrathin films on metal supports (2012) (0)
Cover Picture: Direct α-Functionalization of Saturated Cyclic Amines / Two-Dimensional Oxides: Multifunctional Materials for Advanced Technologies / Permanent Porous Materials from Discrete Organic Molecules-Towards Ultra-High Surface Areas / Fluorescent (2012) (0)
Two-dimensional oxides: from microelectronics to nanocatalysis (2014) (0)
Reactivity of CO and O2 interacting with MgO oxygen vacancies (1997) (0)
Molecular Metal Clusters: Structures and Bonding (1988) (0)
Role of electronic structure theory in catalysis: concepts, examples, and perspectives (2018) (0)
Strategies to induce charge transfer to supported Au clusters on oxide surfaces (2014) (0)
The unusual properties of oxide ultrathin films: how to make MgO from a non-reducible to a “reducible oxide" (2013) (0)
Two-dimensional insulators: new materials, new structures, new functions (2016) (0)
Modern electronic structure theory in predicting new materials with tailored properties (2016) (0)
Report on the Workshop CATALYSIS FROM FIRST PRINCIPLES (2009) (0)
Environmental effects and reactivity of iron oxide films on Pt(111) (2012) (0)
Nanotechnologies and nanoscience through history (2016) (0)
Unusual Properties of Oxides and Other Insulators in the Ultrathin Limit (2012) (0)
CO oxidation on Au/TiO2 and Au/ZrO2 catalysts: role of oxide reducibility and nanostructuring (2016) (0)
Excess Electrons Stabilized on Ionic Oxide Surfaces (2007) (0)
Tuning the properties of oxide surfaces and thin films by cation doping (2013) (0)
Charge transfers and work function changes at oxide surfaces: a theoretical (and hystorical) perspective (2012) (0)
Structural and electronic properties of 2D oxides orthorhombic V$_2$O$_5$ and MoO$_3$ (2018) (0)
Judges and defendants (2018) (0)
Reprint of “Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001)”☆ (2017) (0)
Tungsten oxide in catalysis and photocatlysis: hints from DFT (2013) (0)
Exploring the binding mechanisms and physical properties of Pd and Au atoms over thin-film SiO2/Ru(0001) supports (2014) (0)
From reduction to reaction. TiO2 and ZrO2 catalytic materials in bio-mass conversion: hints from DFT (2015) (0)
Tuning metal clusters properties: the important role of the support (2018) (0)
Simulations of UV Induced Processes in Silica Glasses. (2010) (0)
Electron transfer at oxide surfaces. The MgO paradigm: from F centers to tunneling effects (2013) (0)
Two-dimensional oxides as new catalytic materials (2016) (0)
WO3 and ZrO2 in photocatalysis: hints from DFT (2014) (0)
CO2 activation on Cu/TiO2 nanostructures: importance of dual binding site. (2023) (0)
Nanocatalysis: from supported clusters to two-dimensional oxides (2015) (0)
Oxide surfaces in catalysis: clusters, defects, and 2D oxides (2017) (0)
Computer driven materials discovery (2018) (0)
From Li clusters to nanocatalysis: a brief tour of 40 years of cluster chemistry (2021) (0)
Adsorption and reactivity of doped insulators: chlorides versus oxides (2015) (0)
Electronic structure investigations of metal species supported by ionic substrates (1997) (0)
Direct versus inverse catalysts: the role of metal/oxide interface (2018) (0)
Theory of oxides doping. Towards a rational design of new catalytic materials (2012) (0)
Nanoparticles versus bulk materials: dramatic changes of ZrO 2 properties by nanostructuring (2019) (0)
TiO2 and ZrO2 catalytic materials in biomass conversion. A computational chemistry perspective (2016) (0)
Theory of magnetic impurities in oxides. Problems (and solutions (2015) (0)
CO oxidation on Au nanoparticles supported on TiO2 via the Au-assisted Mars-van-Krevelen mechanism (2018) (0)
Acetylene Cyclotrimerization of Supported Size-Selected Pd Clusters: One Atom is enough ! (2000) (0)
Towards a rational design of new catalytic oxides: charging of nanoclusters on oxide surfaces and thin films (2012) (0)
Electronic Structure and Chemisorption Properties of Supported Metal Clusters: Model Calculations (2003) (0)
Theory of Point Defects in SiO2-based Electronic Devices: Optical Transitions, EPR Properties, Formation Energies (1998) (0)
Third generation photocatlysts: Ce-doped ZrO2 (2014) (0)
Electrons and holes in ground-state and photo-excited anatase TiO2. (2012) (0)
H-H bond activation in transition metal complexes: An MO-LCAO study of the ligands effect (1991) (0)
No progress without basic research (2018) (0)
UV and visible photoactivity of titania: nature of doped TiO2 (2012) (0)
Molecular Orbital Study of the Bridging Dioxygen Ligand in (Al2(CH3)6(O2)) (1987) (0)
Tungsten oxide: defects, dopants, nanostructures (2012) (0)
Co2 Electroreduction on Single Atom Catalysts: Is Water Just a Solvent? (2023) (0)
Electronic and Magnetic Properties of Nitrogen Doped ZrO2: An ab-initio Study (2015) (0)
Probing the nature of Lewis acid sites on oxide surfaces with 31P(CH3)3 NMR: a theoretical analysis. (2022) (0)
Nature and consequences of electron localization and delocalization in oxide nanoparticles (2016) (0)
Nanocatalysis: from size-selected clusters, to defects engineering and two-dimensional oxides (2015) (0)
Promoted Thermal Reduction of Copper Oxide Surfaces by N-Heterocyclic Carbenes (2022) (0)
Units of measurement (2018) (0)
Oxide surfaces in catalysis: from size-selected clusters, to defects engineering and two-dimensional oxides (2016) (0)
Measuring the Bending Rigidity of 2 D Silica-New Light on the Yakobson Paradox (2018) (0)
Defect engineering of oxide surfaces: dream or reality? (2022) (0)
Adsorption on two-dimensional insulators (2015) (0)
Identification of Intermediates in the Reaction Pathway of SO2 on the CaO surface: From Physisorption to Sulfite to Sulfate. (2023) (0)
Deposition of metal atoms and clusters on two-dimensional insulators (2015) (0)
Charging of (WO3)3 clusters on oxide surfaces and thin films: consequences on catalysis (2012) (0)
The structure of monolayer SiO2 on Mo(112): A 2-D [Si-O-Si] network or isolated [SiO4] units? Reply to comment (2007) (0)
Cluster Model Calculations of the Interaction of H and CO with Small Pd Clusters (1986) (0)
Cluster models for predicting structural and chemical properties for adsorbates in metal and oxide surfaces (1991) (0)
The Ground and Excited States of Oxides (2002) (0)
Metal atoms and clusters on two-dimensional insulators: reactive adsorption, incorporation and doping effects (2015) (0)
The way we were: Doing science in the previous century (2018) (0)
Reactions at Solid Surfaces. By Gerhard Ertl (2010) (0)
Quantitative determination of molecular adsorbate structures TOWARDS AN UNDERSTANDING OF MICROSCOPIC PROCESSES IN CATALYSIS (1997) (0)
Partially Hydroxylated Polycrystalline Ionic Oxides: A New Route Toward Electron‐Rich Surfaces. (2007) (0)
From second to third generation of photocatalysts: Ce-doped ZrO2 (2014) (0)
Defects and Defect Induced Room Temperature Ferromagnetism in Metal Oxides : a Combined EPR and DFT Study (2016) (0)
Modern electronic structure theory and catalysis: towards the simulation of complex problems in chemistry (2015) (0)
First Principles Calculations on the Diffusion of Cu, Ag and Au Atoms or Aggregates on the Bulk and Surface of Titania (2011) (0)
Properties of Alkali Metal Atoms Deposited on a MgO Surface : A Systematic Experimental and ACHTUNGTRENNUNG heoretical Study (2008) (0)
N‐2 Radical Anion Reversibly Formed at the Surface of “Electron‐Rich” Alkaline‐Earth Oxides. (2000) (0)
Interaction of metal atoms and clusters with insulating surfaces: charge transfer, diffusion, incorporation (2016) (0)
Are we too many? (2018) (0)
Oxides doping for catalysis and photocatalysis (2013) (0)
Frontispiece: Rational Design of Semiconductor Heterojunctions for Photocatalysis (2021) (0)
Titania in cement and construction industry: the contribution of modeling (2015) (0)
2D/2D Z-scheme-based α-Fe2O3@NGr heterojunction implanted with Pt single-atoms for remarkable photocatalytic hydrogen evolution (2023) (0)
Bonding in nickel cluster carbonyls (1989) (0)
The unusual properties of two-dimensional oxides supported on metals (2015) (0)
New frontiers in nanotechnology (2018) (0)
Role of oxide reducibility in catalysis: from biomass conversion to CO oxidation (2017) (0)
Theory of magnetic impurities in oxides. A pragmatic approach to a complex problem (2015) (0)
Metal atoms, clusters and nanoparticles on oxide ultrathin films: tuning structure and charge state (2012) (0)
Mixing CeO2 with ZrO2 or ZnO for photo-catalysis: doping versus hetero-structures (2018) (0)
The crucial role of metal-oxide interfaces in catalysis (2018) (0)
Unusual chemistry of oxides at the nanoscale (2013) (0)
Silicon and Germanium Clusters. Theoretical Study of Their Electronic Structures and Properties. (1986) (0)
Evidence of charge transfer to atomic and molecular adsorbates on graphitic-like ZnO/X(111) (X = Cu, Ag, Au) ultrathin films (2017) (0)
Modern electronic structure approaches for heterogeneous catalysis (2014) (0)
Post Hartree‐Fock and Density Functional Theory Formalisms (2006) (0)
Atoms, Clusters and Nanoparticles on Oxide Surfaces and Ultrathin Films: Tuning Structure and Charge State (2013) (0)
Metal Nanoparticles on Oxide Ultrathin Films: A Class of Materials with Unprecedented Properties (2009) (0)
THE ELECTRONIC STRUCTURE OF TETRAOXOANIONS F FIRST-SERIES TRANSITION METALS AS STUDIED BY A NON-EMPIRICAL PSEUDO-POTENTIAL METHOD (1981) (0)
Oxides in catalysis: Role of reducibility from biomass conversion to CO oxidation (2017) (0)
From Erice 1987 to Erice 2016: 30 years of cluster research (2016) (0)
Amorphous Networks at the Atomic-Scale: Comparing Two-Dimensional Silica and Germania (2019) (0)
NaCl/Au(111) ultrathin films: a 'solid' surface? (2013) (0)
Mixed Germania‐Silica Films on Ru(0001): A combined experimental and theoretical study (2023) (0)
Water Splitting on a Pt1/C3N4 Single Atom Catalyst: A Modeling Approach (2023) (0)
Unusual properties of two-dimensional insulators: transition metals on NaCl and MgO ultrathin films (2015) (0)
Two-dimensional oxides: new structures, new functions, and new materials (2014) (0)
Quantum Chemistry of Chemisorption at Metal and Oxide Surfaces: A Cluster Model Approach (1993) (0)
Gold nanostructures on pure and doped oxide thin films (2013) (0)
Pseudopotential MRD CI calculations of nickel-containing molecules. III. NiSiH3 and NiAlH3 as minimum models of metal-support systems (1990) (0)
TiO2 and ZrO2 in biomass conversion: role of oxide reducibility (2016) (0)

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