Annabella Selloni

Annabella Selloni's AcademicInfluence.com Rankings

Annabella Selloni

Physics

#4600

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#6296

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physics Degrees

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Physics

Annabella Selloni's Degrees

PhD Physics Stanford University
Bachelors Physics California Institute of Technology

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Annabella Selloni'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

Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers. (2005) (2493)
Structure and energetics of stoichiometric TiO 2 anatase surfaces (2001) (1080)
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)
Structure and Energetics of Water Adsorbed at TiO2 Anatase (101) and (001) Surfaces (1998) (735)
Theory of Carbon Doping of Titanium Dioxide (2005) (621)
Reduced and n-Type Doped TiO2: Nature of Ti3+ Species (2009) (595)
Reactivity of anatase TiO(2) nanoparticles: the role of the minority (001) surface. (2005) (542)
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)
Excess electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U, and hybrid DFT calculations. (2008) (437)
Crystal growth: Anatase shows its reactive side. (2008) (425)
Reaction of O2 with Subsurface Oxygen Vacancies on TiO2 Anatase (101) (2013) (414)
Mechanism and Activity of Water Oxidation on Selected Surfaces of Pure and Fe-Doped NiOx (2014) (342)
Formic Acid Adsorption on Dry and Hydrated TiO2 Anatase (101) Surfaces by DFT Calculations (2000) (342)
Steps on anatase TiO2(101) (2006) (340)
Theoretical studies on anatase and less common TiO2 phases: bulk, surfaces, and nanomaterials. (2014) (336)
Influence of the sensitizer adsorption mode on the open-circuit potential of dye-sensitized solar cells. (2007) (316)
Introduction: titanium dioxide (TiO2) nanomaterials. (2014) (314)
Ab initio theory and modeling of water (2017) (281)
Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces. (2016) (276)
Local ordering and electronic signatures of submonolayer water on anatase TiO2(101). (2009) (265)
Alignment of the dye’s molecular levels with the TiO2 band edges in dye-sensitized solar cells: a DFT–TDDFT study (2008) (250)
Small Au and Pt clusters at the anatase TiO2(101) surface: behavior at terraces, steps, and surface oxygen vacancies. (2008) (249)
Absorption spectrum and solvatochromism of the [Ru(4,4'-COOH-2,2'-bpy)2(NCS)2] molecular dye by time dependent density functional theory. (2003) (243)
Titania-water interactions: a review of theoretical studies (2010) (239)
Surface and subsurface oxygen vacancies in anatase TiO 2 and differences with rutile (2009) (234)
Stress-driven reconstruction of an oxide surface: the anatase TiO(2)(001)-(1 x 4) surface. (2001) (228)
One Step Towards Bridging the Materials Gap: Surface Studies of TiO2 Anatase (2003) (222)
Chemistry of and on TiO2-anatase surfaces by DFT calculations: a partial review (2007) (217)
Electronic structure and bonding properties of cobalt oxide in the spinel structure (2011) (216)
Time-dependent density functional theory investigations on the excited states of Ru(II)-dye-sensitized TiO2 nanoparticles: the role of sensitizer protonation. (2007) (212)
Stress-Driven Reconstruction of an Oxide Surface (2001) (210)
Bulk and Surface Polarons in Photoexcited Anatase TiO2 (2011) (209)
Evidence for the predominance of subsurface defects on reduced anatase TiO2(101). (2009) (202)
Influence of Subsurface Defects on the Surface Reactivity of TiO2: Water on Anatase (101) (2010) (201)
Time-dependent DFT study of [Fe(CN)6]4- sensitization of TiO2 nanoparticles. (2004) (197)
Density functional theory study of formic acid adsorption on anatase TiO2(001): geometries, energetics, and effects of coverage, hydration, and reconstruction. (2006) (197)
First-Principles Modeling of the Adsorption Geometry and Electronic Structure of Ru(II) Dyes on Extended TiO2 Substrates for Dye-Sensitized Solar Cell Applications (2010) (192)
Erratum: Structure and energetics of stoichiometric TiO 2 anatase surfaces [Phys. Rev. B 63, 155409 (2001)] (2002) (186)
A density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic gold clusters (2002) (172)
Adsorption modes of cysteine on Au(111): thiolate, amino-thiolate, disulfide. (2004) (165)
Density Functional Theory and Electron Paramagnetic Resonance Study on the Effect of N−F Codoping of TiO2 (2008) (164)
Correlation between bonding geometry and band gap states at organic-inorganic interfaces: catechol on rutile TiO2(110). (2009) (162)
Voltage-dependent scanning-tunneling microscopy of a crystal surface: Graphite (1985) (143)
Energetics and diffusion of intrinsic surface and subsurface defects on anatase TiO2(101). (2009) (141)
(Sub)surface mobility of oxygen vacancies at the TiO2 anatase (101) surface. (2012) (139)
Self-hydrogenated shell promoting photocatalytic H2 evolution on anatase TiO2 (2018) (136)
Localized Excitation of Ti(3+) Ions in the Photoabsorption and Photocatalytic Activity of Reduced Rutile TiO2. (2015) (134)
Structure and Reactivity of Water Layers on Defect-Free and Defective Anatase TiO2(101) Surfaces (2004) (126)
Adsorption and reactions of O2 on anatase TiO2. (2014) (125)
Chemical dynamics of the first proton-coupled electron transfer of water oxidation on TiO2 anatase. (2013) (123)
Peroxide and superoxide states of adsorbed O(2) on anatase TiO(2) (101) with subsurface defects. (2010) (123)
First principles study of nitrogen doping at the anatase TiO2(101) surface (2007) (120)
Combined Effects of Functional Groups, Lattice Defects, and Edges in the Infrared Spectra of Graphene Oxide (2015) (119)
Small gold clusters on stoichiometric and defected TiO2 anatase (101) and their interaction with CO: A density functional study (2002) (115)
Reaction pathway and free energy barrier for defect-induced water dissociation on the (101) surface of TiO2-anatase (2003) (111)
Oxygen vacancy mediated adsorption and reactions of molecular oxygen on theTiO2(110)surface (2003) (110)
Vertical and lateral order in adsorbed water layers on anatase TiO2(101). (2004) (109)
Time-dependent density functional theory study of the absorption spectrum of [Ru(4,4′-COOH-2,2′-bpy)2(NCS)2] in water solution: influence of the pH (2004) (108)
FIRST PRINCIPLES STUDY OF ADSORBED CUN (N=1-4) MICROCLUSTERS ON MGO(100): STRUCTURAL AND ELECTRONIC PROPERTIES (1997) (106)
Adsorption of water on reconstructed rutile TiO2(011)-(2 x 1): Ti=O double bonds and surface reactivity. (2005) (103)
Growth and organization of an organic molecular monolayer on TiO2: catechol on anatase (101). (2011) (103)
Order-N implementation of exact exchange in extended insulating systems (2008) (98)
Hydrogen interaction with the anatase TiO2(101) surface. (2012) (97)
Hydrogen Incorporation and Storage in Well-Defined Nanocrystals of Anatase Titanium Dioxide (2011) (92)
DFT+U Study of the Surface Structure and Stability of Co3O4(110): Dependence on U (2015) (91)
Simple, unambiguous theoretical approach to oxidation state determination via first-principles calculations. (2011) (89)
Methanol adsorption and reactivity on clean and hydroxylated anatase(101) surfaces (2004) (88)
Electronic states and magnetic structure at the Co3O4(110) surface: A first-principles study (2012) (88)
Different Reactivities of TiO2 Polymorphs: Comparative DFT Calculations of Water and Formic Acid Adsorption at Anatase and Brookite TiO2 Surfaces (2008) (88)
The 2 x 1 reconstruction of the rutile TiO2(011) surface: a combined density functional theory, X-ray diffraction, and scanning tunneling microscopy study (2009) (87)
Excess electrons in reduced rutile and anatase TiO 2 (2018) (84)
First-principles study of the structures and energetics of stoichiometric brookiteTiO2surfaces (2007) (84)
The adsorption of small molecules on the TiO2 anatase (101) surface by first-principles molecular dynamics (1998) (84)
Time dependent density functional theory study of the absorption spectrum of the [Ru(4,4'-COO--2,2'-bpy)2(X)2]4- (X=NCS, Cl) dyes in water solution (2005) (84)
Structural evolution of titanium dioxide during reduction in high-pressure hydrogen (2018) (83)
Theoretical study of interfacial electron transfer from reduced anatase TiO2(101) to adsorbed O2. (2013) (83)
Water Adsorption and Oxidation at the Co3O4 (110) Surface (2012) (81)
Enhanced thermal decomposition of nitromethane on functionalized graphene sheets: ab initio molecular dynamics simulations. (2012) (81)
Directional heat dissipation across the interface in anatase-rutile nanocomposites. (2013) (81)
Real-Time Observation of Reconstruction Dynamics on TiO2(001) Surface under Oxygen via an Environmental Transmission Electron Microscope. (2016) (80)
Solvent Effects on the Adsorption Geometry and Electronic Structure of Dye-Sensitized TiO2: A First-Principles Investigation (2012) (80)
Surface Structure and Reactivity of Anatase TiO2 Crystals with Dominant {001} Facets (2013) (79)
First Principles Study of Cobalt (Hydr)oxides under Electrochemical Conditions (2013) (78)
Inherent electronic trap states in TiO2 nanocrystals: effect of saturation and sintering (2013) (78)
Surface structure of TiO2(011)-(2x1). (2004) (77)
First principles study of CO oxidation on TiO2(110): the role of surface oxygen vacancies. (2004) (76)
Hydroxide ions at the water/anatase TiO2(101) interface: structure and electronic states from first principles molecular dynamics. (2010) (74)
Formation, Electronic Structure, and Defects of Ni Substituted Spinel Cobalt Oxide: a DFT+U Study (2016) (72)
Methanol on Anatase TiO2 (101): Mechanistic Insights into Photocatalysis (2017) (72)
Surface reaction of alkynes and alkenes with H-Si(111): a density functional theory study. (2004) (70)
Do we know the true structure of Ge(111)c(2×8)? (1992) (68)
A combined computational and experimental study of polynuclear Ru-TPPZ complexes: insight into the electronic and optical properties of coordination polymers. (2004) (68)
Role of steps in the reactivity of the anatase TiO2(101) surface (2007) (67)
Interaction of Oxygen and Water with the (100) Surface of Pyrite: Mechanism of Sulfur Oxidation. (2012) (67)
Erratum: Structure and energetics of stoichiometric TiO2 anatase surfaces (Physical Review B (2001) 63 (155409)) (2002) (64)
Pathway of Photocatalytic Oxygen Evolution on Aqueous TiO2 Anatase and Insights into the Different Activities of Anatase and Rutile (2016) (64)
Theoretical insights into the surface physics and chemistry of redox-active oxides (2020) (63)
Influence of Bulky Organo‐Ammonium Halide Additive Choice on the Flexibility and Efficiency of Perovskite Light‐Emitting Devices (2018) (63)
Structure and Stability of TiO2-B Surfaces: A Density Functional Study (2009) (63)
Following the Reduction of Oxygen on TiO2 Anatase (101) Step by Step. (2016) (61)
Bipolarons in metal-metal halide solutions (1988) (60)
STRUCTURE AND DYNAMICS OF SMALL METALLIC CLUSTERS ON AN INSULATING METAL-OXIDE SURFACE : COPPER ON MGO(100) (1999) (59)
Realizing Two-Electron Transfer in Ni(OH)2 Nanosheets for Energy Storage. (2022) (58)
Structure, defects, and impurities at the rutile TiO 2 (0 1 1)-(2 · 1) surface: A scanning tunneling microscopy study (2006) (54)
A Multitechnique Study of CO Adsorption on the TiO2 Anatase (101) Surface (2015) (53)
Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO2. (2018) (53)
Density functional study of H2 desorption from monohydride and dihydride Si(100) surfaces (1995) (53)
First Principles Study of the Structure and Chemistry of Mg-Based Hydrotalcite-Like Anionic Clays (2002) (53)
DFT-GGA and DFT+U Simulations of Thin Water Layers on Reduced TiO2 Anatase (2012) (53)
Mosaic Texture and Double c-Axis Periodicity of β-NiOOH: Insights from First-Principles and Genetic Algorithm Calculations. (2014) (53)
O2 interaction and reactivity on a model hydroxylated rutile(110) surface. (2005) (51)
O2 and vacancy diffusion on rutile(110): pathways and electronic properties. (2005) (51)
Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamics† (2020) (51)
First-principles string molecular dynamics: an efficient approach for finding chemical reaction pathways. (2004) (50)
Current distribution in the scanning vacuum tunnel microscope: a free-electron model (1984) (49)
Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study (2003) (48)
Electronic structure and spectra of heavily doped n-type silicon (1982) (47)
Periodic Density Functional Theory Studies of Vanadia−Titania Catalysts: Structure and Stability of the Oxidized Monolayer (2004) (46)
Energetics of Mg incorporation at GaN(0001) andGaN(0001¯)surfaces (2006) (46)
INITIAL STAGES OF GROWTH OF COPPER ON MGO(100) : A FIRST PRINCIPLES STUDY (1999) (45)
Energy-gap reduction in heavily doped silicon: Causes and consequences (1985) (45)
Identification of adsorbed molecules via STM tip manipulation: CO, H₂O, and O₂ on TiO₂ anatase (101). (2014) (45)
TiO2/ferroelectric heterostructures as dynamic polarization-promoted catalysts for photochemical and electrochemical oxidation of water. (2014) (44)
First principles studies of vanadia-titania monolayer catalysts: mechanisms of NO selective reduction. (2005) (42)
First principles study of hydrated/hydroxylated TiO2 nanolayers: from isolated sheets to stacks and tubes. (2009) (41)
Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers. (2006) (41)
The c(4 × 2) Structure of Short- and Intermediate-Chain Length Alkanethiolate Monolayers on Au(111): A DFT Study (2007) (41)
Mechanism for SiCl2 formation and desorption and the growth of pits in the etching of Si(100) with chlorine (1997) (40)
Adsorption and diffusion of Ga and N adatoms on GaN surfaces: Comparing the effects of Ga coverage and electronic excitation (2005) (39)
Atomic structure of carbon-induced Si(001)c(4x4) reconstruction as a Si-Si homodimer and C-Si heterodimer network (2001) (39)
First-principles study of chlorine adsorption and reactions on Si ( 100 ) (1998) (37)
Hybrid density functional calculations of the band gap of Ga x In 1-x N (2009) (36)
Polarization dependent reflectivity of SI(111)-2X1 calculations and comparison with experiment (1984) (36)
First‐principles molecular‐dynamics simulation of liquid CsPb (1995) (35)
Oxygen adsorption and incorporation at irradiatedGaN(0001)andGaN(0001¯)surfaces: First-principles density-functional calculations (2006) (34)
Chemistry for a sustainable future. (2007) (34)
First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite (1994) (33)
Water Dissociates at the Aqueous Interface with Reduced Anatase TiO2 (101) (2018) (33)
First-principles studies of vanadia-titania catalysts: beyond the monolayer. (2005) (33)
Increasing Iridium Oxide Activity for the Oxygen Evolution Reaction with Hafnium Modification. (2021) (32)
Mixed dissociated/molecular monolayer of water on the TiO2(0 1 1)-(2 × 1) surface (2005) (32)
Density functional theory study of one-dimensional growth of styrene on the hydrogen-terminated Si(001)-(3 × 1) surface (2005) (31)
Structural and electronic properties of photoexcited TiO2 nanoparticles from first principles. (2015) (31)
Geometric structure of anatase TiO2(101) (2017) (31)
Electron pairing in dilute liquid metal-metal halide solutions (1987) (31)
Energetics of atomic hydrogen diffusion on Si(100) (1993) (30)
Oxidation state changes and electron flow in enzymatic catalysis and electrocatalysis through Wannier-function analysis. (2011) (30)
Optical and electron energy-loss spectra of Si(111)2 × 1 (1986) (30)
Nucleation and Growth of 1D Water Clusters on Rutile TiO2 (011)-2×1 (2009) (30)
Oxygen Deficiency and Reactivity of Spinel NiCo2O4 (001) Surfaces (2017) (30)
Structure of the rutile TiO2(011) surface in an aqueous environment. (2011) (29)
Interface and molecular electronic structure vs tunneling characteristics of CH3- and CF3-terminated thiol monolayers on Au(111). (2006) (29)
Band alignment in molecular devices: Influence of anchoring group and metal work function (2008) (29)
4D Multimodal Nanomedicines Made of Nonequilibrium Au–Fe Alloy Nanoparticles (2020) (29)
Simulation of electrocatalytic hydrogen production by a bioinspired catalyst anchored to a pyrite electrode. (2010) (29)
Surface Structure of TiO2 Rutile (011) Exposed to Liquid Water (2017) (28)
Luminescence line-shape analysis of the electron-hole plasma in direct-gap Ga-Al-As: Random-phase-approximation approach (1984) (28)
Role of molecular conjugation in the surface radical reaction of aldehydes with H-Si(111): first principles study. (2005) (28)
Defects, Adsorbates, and Photoactivity of Rutile TiO2 (110): Insight by First-Principles Calculations. (2018) (27)
Cation Siting and Dynamical Properties of Zeolite Offretite from First-Principles Molecular Dynamics (1997) (27)
Incorporation of nonmetal impurities at the anatase TiO2(001)-(1 × 4) surface. (2012) (26)
The Versatile Nature of Oxygen Vacancies Inbismuth Vanadate Bulk and (001) Surface. (2019) (25)
Formaldehyde Adsorption on the Anatase TiO2(101) Surface: Experimental and Theoretical Investigation (2017) (25)
Poly-Anions in Liquid CsPb: An ab initio Molecular-Dynamics Simulation (1994) (24)
Doping and functionalization of photoactive semiconducting metal oxides (2007) (24)
Atomic and electronic structure of Cu clusters on MgO (1998) (23)
First Principles Study of Fatty Acid Monolayers on Au(111) (2009) (23)
Surface radical chain reaction revisited: Comparative investigation of styrene and 2,4-dimethyl-styrene on hydrogenated Si(001) surface from density functional theory calculations (2010) (23)
Energetics of surface and subsurface carbon incorporation in Si(100) (2000) (22)
H2 Dissociation on Noble Metal Single Atom Catalysts Adsorbed on and Doped into CeO2 (111) (2019) (22)
Structure of the NiFe 2 O 4 (001) surface in contact with gaseous O 2 and water vapor (2015) (21)
Structural and electronic properties of the (111)2×1 surface of Ge from first-principles calculations (1991) (21)
Model band structure of reconstructed (111) 2 × 1 surface of silicon☆ (1975) (21)
Electronic and optical properties of dye-sensitized TiO₂ interfaces. (2014) (20)
Magnéli-like phases in epitaxial anatase TiO 2 thin films (2012) (20)
Competing mechanisms in the optically activated functionalization of the hydrogen-terminated Si(111) surface. (2006) (20)
Interaction of water with the fluorine-covered anatase TiO2(001) surface (2011) (19)
Ab Initio Simulation of the Absorption Spectra of Photoexcited Carriers in TiO2 Nanoparticles. (2016) (19)
Adsorption of biomedical coating molecules, amino acids, and short peptides on magnetite (110). (2015) (19)
Patterning of Si(001) with halogens: Surface structure as a function of the halogen chemical potential (2001) (18)
Ab initio simulations of the structure of thin water layers on defective anatase TiO2(101) surfaces (2015) (18)
Dipolar atoms, spin-paired species and the anomalous behavior of NaNaBr solutions (1989) (18)
Electron-phonon coupling and surface-state polarons on Si(111)2×1 (1984) (18)
A theoretical study of biotin chemisorption on Si-SiC(001) surfaces. (2005) (17)
Binding of Formic Acid on Anatase TiO2(101) (2020) (17)
Influence of external electric fields on oxygen vacancies at the anatase (101) surface. (2014) (17)
Local-Field Effects in the Screening of Impurities in Silicon (1979) (16)
Effect of reducible oxide–metal cluster charge transfer on the structure and reactivity of adsorbed Au and Pt atoms and clusters on anatase TiO2 (2017) (16)
Stable Hydrogen Evolution from an AgRhO2 Photocathode under Visible Light (2018) (16)
Mechanism and activity of CO oxidation on (001) and (110) surfaces of spinel Co3O4, NiCo2O4 and NiFe2O4: A DFT + U study (2018) (15)
Effects of applied voltage on water at a gold electrode interface from ab initio molecular dynamics† (2021) (15)
Electronic structure and photoabsorption of Ti3+ ions in reduced anatase and rutile TiO2. (2018) (15)
Breaking a dative bond with mechanical forces (2021) (14)
Electronic and optical properties of doped TiO2 by many-body perturbation theory (2018) (14)
Excess electrons at anatase TiO2 surfaces and interfaces: insights from first principles simulations (2017) (14)
Theoretical Design by First Principles Molecular Dynamics of a Bioinspired Electrode-Catalyst System for Electrocatalytic Hydrogen Production from Acidified Water. (2010) (14)
Effects of Alkali Cations and Sulfate/Chloride Anions on the Flux Growth of {001}-Faceted β-Li2TiO3 Crystals (2017) (14)
Hydroxylation of TiO2-B: insights from density functional calculations (2010) (14)
Structure and Stability of Zeolite Offretite under Si4+/(Al3+, M+) Substitution (M = Na, K): A First Principles Molecular Dynamics Study (1995) (13)
Platy KTiNbO5 as a Selective Sr Ion Adsorbent: Crystal Growth, Adsorption Experiments, and DFT Calculations (2016) (13)
Partial density of unoccupied states and L2,3-x-ray absorption spectrum of bulk silicon and of the Si(1 1 1) 2 × 1 surface (1987) (13)
Scanning tunneling spectroscopy of graphite and intercalates (1988) (12)
Influence of end group and surface structure on the current-voltage characteristics of alkanethiol monolayers on Au(111). (2007) (12)
H2 adsorption/desorption at Si(111)-(7 × 7): a density functional study (1997) (12)
Effects of Thermal Fluctuations on the Structure, Level Alignment and Absorption Spectrum of Dye-Sensitized TiO2: A Comparative Study of Catechol and Isonicotinic Acid on the Anatase (101) and Rutile (110) Surfaces (2016) (12)
Electron tunneling through molecular media: a density functional study of Au/Dithiol/Au systems. (2005) (12)
The Optical Threshold of Hydrogenated Amorphous Silicon (1985) (11)
Evolution of nanostructures of anatase TiO2 thin films grown on (001) LaAlO3 (2013) (11)
Microscopic calculation of differential reflectivity of GaP(110) (1987) (11)
The 2 1 reconstruction of the rutile TiO2(011) surface: A combined density functional theory, X-ray diffraction, and scanning tunneling microscopy study (2008) (11)
Understanding the Influence of Cation Doping on the Surface Chemistry of NaTaO3 from First Principles (2019) (11)
Structure and Oxygen Evolution Activity of β-NiOOH: Where Are the Protons? (2021) (11)
Density of states at the Si(111)-(2×1) surface: A study of the clean and H-covered surface (1983) (11)
Theory of vacancy-stabilized (√3×√3) displacive reconstruction of the clean Si(111) surface (1991) (10)
Open-system theory of photodetection: dynamics of field and atomic moments (1978) (10)
Ab InitioStudy of Water Adsorption and Reactivity on the (211) Surface of AnataseTiO2 (2016) (10)
CdS Microclusters in Sodalite Frameworks of Different Composition: A Density Functional Study (1998) (10)
Non-empirical dynamical DFT calculation of the Berry pseudorotation of PF5 (1996) (9)
First-principles molecular dynamics simulation of liquid Mg3Bi2 (1996) (9)
Influence of subsurface Ti interstitials on the reactivity of anatase (101) (2010) (9)
Structure and stability of NaTaO3(001) and KTaO3(001) surfaces (2019) (9)
Effect of Structural Fluctuations on Elastic Lifetimes of Adsorbate States: Isonicotinic Acid on Rutile(110) (2018) (9)
Hydrogen production by the naked active site of the di-iron hydrogenases in water. (2009) (9)
Distinct behavior of localized and delocalized carriers in anatase TiO2 (001) during reaction with O2 (2019) (9)
Simulation of electrons in molten salts (1989) (9)
Electronic states and magnetic structure at the Co$_{3}$O$_{4}$ (110) surface: a first principles study (2012) (9)
Mechanism of H2 production by the [FeFe]H subcluster of di-iron hydrogenases: implications for abiotic catalysts. (2008) (8)
Surface Structure of TiO 2 011-2 1 (2004) (8)
Methane Activation on Metal-Doped (111) and (100) Ceria Surfaces with Charge-Compensating Oxygen Vacancies (2020) (7)
Formation and stability of reduced Ti O x layers on anatase Ti O 2 (101 ) : Identification of a novel T i 2 O 3 phase (2017) (7)
First-principles calculation of anisotropic reflectance at the GaAs(110) surface (1989) (7)
Polaron-Adsorbate Coupling at the TiO2(110)-Carboxylate Interface (2021) (7)
Side-by-side characterization of electron tunneling through monolayers of isomeric molecules: a combined experimental and theoretical study. (2006) (6)
Viewpoint : Chemistry for a Sustainable Future (2009) (6)
Cation-anion versus cation-framework interactions in sodalites: First-principles study of model Cu-exchanged sodalites (1999) (6)
Electronic states and electron-phonon coupling at the 2×1 reconstructed Si(111) surface (1981) (6)
Oxygen tolerance of an in silico-designed bioinspired hydrogen-evolving catalyst in water (2013) (6)
Photoexcitation of bulk polarons in rutile TiO2 (2021) (6)
Hydration structure of flat and stepped MgO surfaces. (2021) (6)
Electrocatalyst design from first principles: A hydrogen-production catalyst inspired by nature (2011) (6)
TRANSITION FROM SURFACE VIBRATIONS TO LIQUIDLIKE DYNAMICS AT AN INCOMPLETELY MELTED SEMICONDUCTOR SURFACE (1997) (5)
Open-system theory of photodetection (1977) (5)
Defect-mediated carbon incorporation in the Si(0 0 1) surface: role of stress and carbon-defect interactions (2003) (5)
Electronic and optical properties of doped TiO 2 by many-body perturbation theory (2018) (5)
Structure and reactivity of highly reduced titanium oxide surface layers on TiO2: A first-principles study. (2019) (5)
Electronic vacancy states in silicon by the chemical pseudopotential method (1978) (5)
Microscopic Models of Photodetection (1980) (5)
Electron-hole plasma in direct-gap semiconductors (1985) (5)
Ab initio simulations of the structure of thin water layers on defective anatase TiO 2 ( 101 ) surfaces (2016) (5)
Electronic structure of the (111) ideal and relaxed surface of silicon by the chemical pseudopotential method (1979) (5)
Conversion of Formic Acid on Single- and Nano-Crystalline Anatase TiO2(101) (2021) (5)
Reconstructions and phase transitions at semiconductor surfaces: Ge(111) (1995) (5)
One step towards bridging the materials gap (2003) (5)
Atomic structure and bonding in liquid GaAs (1990) (5)
Titania and Its Outstanding Properties: Insights from First Principles Calculations (2020) (5)
Energy barriers, adatom diffusion and field-induced disordering of the Ge(111)c(2 × 8) surface at T ≈ 300°C (1994) (4)
Dipolar atoms and spin paired species in NaNaBr solutions (1990) (4)
Influence of ad-dimers on the incorporation of carbon in the Si(100) surface (2003) (4)
First Principles Study of the Structure and Chemistry of Mg-Based Hydrotalcite-Like Anionic Clays. (2003) (4)
Energetics of substitutional carbon in hydrogenated Si(100) (2002) (4)
Switching in Optical Bistability by the Anharmonic Oscillator Model (1981) (4)
Structure of disordered TiO2 phases from ab initio based deep neural network simulations (2020) (4)
A DYNAMICAL DENSITY FUNCTIONAL STUDY OF CO MIGRATION IN THE REPPE CARBONYLATION (1998) (4)
Surface deformations induced by CH3S adsorption on Au(111)and Cu(111): a DFT study (2004) (3)
Local field corrections to binding energies of substitutional and interstitial donors in Si and Ge (1981) (3)
Structure, Electronic Properties, and Defect Chemistry of Delafossite CuRhO2 Bulk and Surfaces (2022) (3)
Si(111): (2 × 1) reconstruction and surface phonons from ab-initio molecular dynamics (1991) (3)
First Principles Studies of Vanadia—Titania Monolayer Catalysts: Mechanisms of NO Selective Reduction (2005) (3)
Possible metal-metal phase transitions, particularly in LiC6 (1985) (3)
Surface Reactivity of Ag-Modified Ceria to Hydrogen: A Combined Experimental and Theoretical Investigation. (2020) (3)
Structure and Reactivity of Pristine and Reduced Spinel CoFe2O4 (001)/(100) Surfaces (2021) (3)
First principles calculations of the cleaved and annealed Ge(111) surfaces (1993) (3)
Structure and energetics of step edges on anatase TiO$_{2}$(101) (2006) (3)
Hydrogen Bonds and H3O+ Formation at the Water Interface with Formic Acid Covered Anatase TiO2. (2021) (2)
Pathways for Electron Transfer at MgO-Water Interfaces from Ab Initio Molecular Dynamics. (2022) (2)
Optical parameters of hydrogenated A-silicon and alloys near the gap (1985) (2)
Temperature effects in photodetection: Additional results (1980) (2)
Chemical pseudopotential and semiconductor surface states (1977) (2)
surface: A scanning tunneling microscopy study (2006) (2)
Neutron scattering by polaritons: Mechanical excitation of the polariton (1976) (2)
The properties of crystalline silicon under laser irradiation (1983) (2)
Erratum: Interface and molecular electronic structure vs tunneling characteristics of CH 3 - and CF 3 -terminated thiol monolayers on Au(111) (Journal of Physical Chemistry A (2006) 110A (11396) DOI: 10.1021/jp0766297) (2007) (2)
Oxide chemistry and catalysis. (2020) (2)
The Reactivity of Anatase TiO2 (211) Surface and the Bond- Charge Counting Model (2017) (2)
Hybrid density functional calculations of the band gap of Ga x In (2009) (2)
Free Energy of Water Dissociation at the Water - TiO2 Interface from Ab Initio Deep Potential Molecular Dynamics (2020) (2)
Temperature effects in photodetection (1978) (2)
Electron Trapping and Ion Leaching at the Li-Modified Quartz–Water Interface (2020) (1)
FIRST-PRINCIPLES MOLECULAR DYNAMICS : A TOOL FOR MICROSCOPIC MODELLING OF MATERIALS (1992) (1)
Water dissociation at the water–rutile TiO2(110) interface from ab initio-based deep neural network simulations (2023) (1)
Improving carbon penetration in Si(001) surfaces by acting on the surface Si-defects (2004) (1)
Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers (2018) (1)
Order N Implementation of Exact Exchange (2008) (1)
Structure of the rutile TiO$_2$(011)-(2x1) surface (2008) (1)
Site dependent reactivity of Pt single atoms on anatase TiO2(101) in an aqueous environment. (2020) (1)
Oxygen-vacancies_BiVO4 (2019) (1)
SMART FUNCTIONAL NANOENERGETIC MATERIALS (2012) (1)
Ab initio molecular dynamics study of liquid Li12Si7 (1993) (1)
Preface to Special Issue of ChemSusChem-Water Splitting: From Theory to Practice. (2019) (1)
STRUCTURE, ELECTRONIC PROPERTIES AND HYDROGEN EVOLUTION ACTIVITY OF DELAFOSSITE CURHO2 FROM FIRST PRINCIPLES CALCULATIONS (2022) (0)
二氧化钛Ti~(3+)激发与光吸收以及光化学活性的关联 (2016) (0)
Activating Bi p-orbitals in Dispersed Clusters of Amorphous BiOx for Electrocatalytic Nitrogen Reduction. (2023) (0)
Electrons and holes in ground-state and photo-excited anatase TiO2. (2012) (0)
Modeling the Solvation and Acidity of Carboxylic Acids Using an Ab Initio Deep Neural Network Potential. (2022) (0)
(Invited) Photocatalysis on TiO 2 : Insights from Simulations (2018) (0)
A hybrid version of the SCAN functional including long-range dispersion interactions (2017) (0)
Investigation of the Structural and Acidic Properties of Bulk Offretite Using First Principles Molecular Dynamics (1998) (0)
Influence of structural fluctuations on lifetimes of adsorbate states at hybrid organic-semiconductor interfaces (2016) (0)
First principles simulations of materials and processes in photo- and electro-catalysis (2011) (0)
Author Correction: Theoretical insights into the surface physics and chemistry of redox-active oxides (2020) (0)
Vacanzy-stabilized $(\sqrt{3} x \sqrt{3})$ reconstruction of the clean si(111) surface (1991) (0)
LOCAL FIELD EFFECTS IN THE SCREENING OF A POINT CHARGE IMPURITY IN SILICON. (1979) (0)
Atomic structure and crystallographic shear planes in epitaxial TiO 2 anatase thin films (2012) (0)
Characterization of Hole States at the Zn-Doped Hematite/Water Interface from Ab Initio Simulations (2023) (0)
Surface Reaction of Alkynes and Alkenes with H-Si(111) : A DFT study (2005) (0)
Atomic and Electronic Structures of Electrode-Molecule-Electrode Systems at Zero Bias: a Periodic DFT Study (2003) (0)
Ferroelectric Tuning of Photocatalytic Water Splitting on Epitaxially-Strained TiO$_2$/SrTiO$_3$ Hetero-Structure (2013) (0)
Biotin chemisorption on clean and hydroxylated Si-SiC(001) surfaces (2005) (0)
Theoretical Insights into Photoelectrochemical Water Reduction on Delafossite CuRhO2 (2022) (0)
Bioinspired catalyst/electrode system for hydrogen production (2010) (0)
Density functional theory study of one-dimensional growth of styrene on the hydrogen-terminated Si(001)-(3 x 1) surface. (2005) (0)
Surface defects and doping in TiO2 (2007) (0)
Geometric structure of anatase TiO (2017) (0)
Self-hydrogenated shell promoting photocatalytic H2 evolution on anatase TiO2 (2018) (0)
Cobalt, nickel/iron, and titanium oxide electrodes for water oxidation (2014) (0)
Observation of electron orbital signatures of single atoms within metal-phthalocyanines using atomic force microscopy (2023) (0)
Multiphonon Coupling of Optical Transitions in Disordered Systems and Inverse Participation Ratio (1987) (0)
Interaction of Hydrogen with Cu-Modified Cerium Oxide Surfaces (2022) (0)
In-Plane Asymmetries on the Ge(111)-c(2×8) Surface Mapped with the Scanning Tunneling Microscope (1992) (0)
Bonding configurations of catechol on rutile and anatase TiO2 (2008) (0)
Adsorption and dissociation of water at the rutile TiO2(011)-2x1 surface (2005) (0)
Electron transfer with core-level excitations at hybrid interfaces (2016) (0)
Infrared Spectroscopy of Functionalized Graphene Sheets from First Principle Calculations (2014) (0)
Effects of a water environment on the structure and H2 production of the [FeFe]H cluster of di-iron hydrogenase (2009) (0)
Structure and Dynamics of Liquid Water on Metal Oxide Surfaces (2018) (0)
Electronic properties of heavily-doped n-type silicon (1983) (0)
Dopant Adsorption and Incorporation at Irradiated GaN Surfaces (2006) (0)
Laboratory Instrumentation Design Research for Scalable Next Generation Epitaxy: Non-Equilibrium Wide Application Epitaxial Patterning by Intelligent Control (NEW-EPIC). Volume 1. 3D Composition/Doping Control via Micromiror Patterned Deep UV Photodesorption: Revolutionary in situ Characterization/C (2009) (0)
Abstract Submitted for the MAR08 Meeting of The American Physical Society Influence of the Sensitizer Protonation and Adsorption Mode on the Efficiency of Dye-sensitized solar cells (2012) (0)
COLL 353-Scanning tunneling microscopy study of water adsorption on anatase TiO2(101) (2008) (0)
Suface structure of semiconductorsFirst principles calculations of the cleaved and annealed Ge(111) surfaces (1993) (0)
Electron-hole plasma in Ga1-xAlxAs: Expansion and confinement (extended abstract) (1985) (0)
Photocatalysis on metal oxides: insights from simulations (2018) (0)
Theoretical studies of biotin chemisorption on clean and hydroxilated silicon terminated Si-SiC(001) surfaces (2005) (0)
Cobalt (hydro)oxide electrodes under electrochemical conditions: a first principle study (2013) (0)
Theoretical Research Program on Bio-inspired Inorganic Hydrogen Generating Catalysts and Electrodes (2014) (0)
Sum Frequency Generation Spectroscopy of Ice/Air and Water/Air Interfaces from Ab Initio Deep Potential Molecular Dynamics (2020) (0)
H 2 adsorption / desorption at Si ( 111 )-( 7 x 7 ) : a density functional study (0)
Water on anatase TiO$_{2}$(101): a scanning tunneling microscopy study (2008) (0)
Structural and chemical properties of Hydrotalcite-like anionic clays via first principles calculations (2000) (0)
O 32 : Oxides and Insulators : Clean Surfaces Time : Tuesday (2008) (0)
Structure and Stability of Pristine and Carboxylate-Covered Anatase TiO2(001) in Aqueous Environment (2021) (0)
Ab initio molecular dynamics study of the Ge(111) surface at high temperature (2008) (0)
Ab-Initio Molecular Dynamics: Selected Applications to Disordered Systems and Surfaces (1992) (0)
Adsorption and Reactions of O2 on Anatase TiO2 (2015) (0)
Incorporation of Non-metal Impurities at the Anatase TiO$_2$(001)-(1 $\times$ 4) Surface (2013) (0)
First-principles molecular dynamics investigations of the stability of zeolite offretite under various Si4+/(Al3+, H+) substitutions (1997) (0)
Influence of the Sensitizer Protonation and Adsorption Mode on the Efficiency of Dye-sensitized solar cells (2008) (0)
Energetics of Ga and N adatom diffusion on GaN(0001): effect of steady light excitation (2004) (0)
Structure and Stability of Oxygen Vacancy Aggregates in Reduced Anatase and Rutile TiO2 (2022) (0)
Structure and Temperature-Dependent Polaron Shifts on Si(lll) (2 × 1) (1985) (0)
Titanium oxides―from fundamental understanding to applications (2015) (0)
Structure and dynamics of water multilayers on anatase TiO 2 (101) (2004) (0)
Molecular Functionalization Mechanism of Hydrogenated Si Surfaces (2006) (0)
Oxygen vacancy mediated O 2 adsorption and CO oxidation on the rutile TiO 2 (110) surface (2003) (0)

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