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First principles simulations of titanium oxide clusters and surfaces
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Comparative study of DFT methods applied to small titanium/oxygen compounds
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First principles study of Na adsorption on TiO2 (110) surface
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Laser Spectroscopy of TiO: Accurate Term Energies for the Singlet States and Ligand Field Assignment of States in the Range 0 to 4 eV
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Optical–Optical Double Resonance Spectroscopy of Jet-Cooled TiO: New3Φ and3Π States near 4 eV
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Atom-resolved observation of Na ensembles activating CO2 adsorption on a TiO2(110)-(1 � 1) surface as the genesis of basic sites
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On the nature of the low-lying states of TiO
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Low energy D+ scattering from clean and alkalated TiO2(110) surfaces
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Resonant photoemission from TiO2(110) surfaces: implications on surface bonding and hybridization
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A study of madelung potential effects in the ESCA spectra of the metal oxides
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A photoemission study of the coadsorption of CO2 and Na on TiO2(110)-(1 × 1) and -(1 × 2) surfaces: adsorption geometry and reactivity
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Physics and Chemistry at Oxide Surfaces
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Studies of Excess Electrons in Sodium Chloride Clusters and of Excess Protons in Water Clusters
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Structure and stability of small titanium/oxygen clusters studied by ab initio quantum chemical calculations
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Spectroscopy of titanium oxide and titanium dioxide molecules in inert matrices at 4.deg.K
inferredcites →https://doi.org/10.1021/ja00176a007openalex-snapshot
Formation and fragmentation of gas-phase titanium/oxygen cluster positive ions
inferredcites →https://doi.org/10.1039/a701361bopenalex-snapshot
Cluster model calculations of oxygen vacancies in SiO2and MgO Formation energies, optical transitions and EPR spectra
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Ab initio simulation of molecular processes on oxide surfaces
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Rutile: Normal Probability Plot Analysis and Accurate Measurement of Crystal Structure
inferredcites →https://doi.org/10.1063/1.454716openalex-snapshot
A computational study of the TiO2 molecule
inferredcites →https://doi.org/10.1063/1.475026openalex-snapshot
Electronic structure of titanium oxide clusters: TiOy (y = 1−3) and (TiO2)n (n = 1−4)
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An ab initio study of the monoxides and dioxides of sodium
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Ab initiostatic dielectric matrices from the density-functional approach. I. Formulation and application to semiconductors and insulators
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Cation-ligand hybridization for stoichiometric and reduced TiO2 (110) surfaces determined by resonant photoemission
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Efficient pseudopotentials for plane-wave calculations
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Analysis of separable potentials
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Alkali-metal–to–substrate charge transfer in TiO2 (100)c(2×2)K
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Structural and electronic properties of titanium dioxide
inferredcites →https://doi.org/10.1103/physrevb.49.16141openalex-snapshot
Electronic structure of TiOx (0.8<x<1.3) with disordered and ordered vacancies
inferredcites →https://doi.org/10.1103/physrevb.49.7709openalex-snapshot
Defects on TiO2 (110) surfaces
inferredcites →https://doi.org/10.1103/physrevb.55.16122openalex-snapshot
Periodic unrestricted Hartree-Fock study of corundumlike Ti2 O3 and V2 O3
inferredcites →https://doi.org/10.1103/physrevb.57.14646openalex-snapshot
Metal segregation and electronic properties of lithium suboxide clusters
inferredcites →https://doi.org/10.1103/physrevb.58.1586openalex-snapshot
Added row model of TiO2(110)1×2
inferredcites →https://doi.org/10.1103/physrevb.59.5178openalex-snapshot
Interaction between oxygen vacancies on MgO(100)
inferredcites →https://doi.org/10.1103/physrevlett.48.1425openalex-snapshot
Efficacious Form for Model Pseudopotentials
inferredcites →https://doi.org/10.1103/physrevlett.54.1860openalex-snapshot
Electron Localization in Alkali-Halide Clusters
inferredcites →https://doi.org/10.1103/physrevlett.63.394openalex-snapshot
Localization of an excess electron in sodium halide clusters
inferredcites →https://doi.org/10.1103/physrevlett.67.727openalex-snapshot
Metallization of ionic clusters
inferredcites →https://doi.org/10.1103/physrevlett.75.818openalex-snapshot
Ab InitioCalculations of the Quasiparticle and Absorption Spectra of Clusters: The Sodium Tetramer
inferredcites →https://doi.org/10.1103/physrevlett.78.495openalex-snapshot
Relaxation of TiO2(110) -( 1×1 ) Using Surface X-Ray Diffraction
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Spectroscopy of the Diatomic 3d Transition Metal Oxides
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