Annabella Selloni
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Physics
Annabella Selloni's Degrees
- PhD Physics Stanford University
- Bachelors Physics California Institute of Technology
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(Suggest an Edit or Addition)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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What Schools Are Affiliated With Annabella Selloni?
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