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Theoretical Study of the Electronic Structure and Stability of Titanium Dioxide Clusters (TiO2)n with n = 1−9

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Outgoing claims: the papers this work cites, builds on, or argues with.

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Formation and fragmentation of gas-phase titanium/oxygen cluster positive ions
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Mechanism for Visible Light Responses in Anodic Photocurrents at N-Doped TiO2 Film Electrodes
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Electrochemical Photolysis of Water at a Semiconductor Electrode
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Photoelectrochemical cells
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Inorganic dust formation in astrophysical environments
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Thermodynamic analysis of phase stability of nanocrystalline titania
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First principles simulations of titanium oxide clusters and surfaces
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Experimental study of gas phase titanium and aluminum oxide clusters
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Band gap narrowing of titanium dioxide by sulfur doping
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Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
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Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
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Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
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Mass spectrometric study of the thermochemistry of gaseous EuTiO3 and TiO2
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Identification and stability determinations for the gaseous titanium oxide molecules Ti2O3 and Ti2O4
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Vibronic structure of TiO+ from multiphoton ionization photoelectron spectroscopy
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Electronic structure of titanium oxide clusters: TiOy (y = 1−3) and (TiO2)n (n = 1−4)
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The structures, electron affinities, and energetic stabilities of TiOn and TiOn− (n=1–3)
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Density functional study of stoichiometric and O-rich titanium oxygen clusters
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Electronic structure investigation of neutral titanium oxide molecules TixOy
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Self-Consistent Equations Including Exchange and Correlation Effects
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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First-principles calculations of the phase stability of TiO 2
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Resolved Quadrupolar Transition in Ti O2
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Molecular Chemisorption as the Theoretically Preferred Pathway for Water Adsorption on Ideal Rutile TiO2(110)
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Study of time-dependent CP violation in B0 → J/ψπ0 decays
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Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides
inferredcites →https://doi.org/10.1126/science.1075035openalex-snapshot
Efficient Photochemical Water Splitting by a Chemically Modified n-TiO 2
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Photocatalytic Activity of S-doped TiO2 Photocatalyst under Visible Light

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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inferred← citeshttps://doi.org/10.1016/j.surfrep.2011.01.001openalex-snapshot
A surface science perspective on TiO2 photocatalysis
inferred← citeshttps://doi.org/10.1016/j.susc.2009.04.016openalex-snapshot
The small unit cell reconstructions of SrTiO3(111)
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.02.021openalex-snapshot
Theoretical study on the interaction of neutral and charged Ti (n= 1–7) clusters with one nitrogen molecule
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.05.002openalex-snapshot
Ab initio study of structure and magnetism of bimetallic oxide clusters TiVO , VMnO , and MnCoO , m= 3, 4
inferred← citeshttps://doi.org/10.1016/s1573-4285(08)10014-xopenalex-snapshot
Further Reading
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00538openalex-snapshot
Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00289openalex-snapshot
MVO-10: A Gas-Phase Oxide Benchmark for Localization/Delocalization in Mixed-Valence Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00651openalex-snapshot
Theoretical Modeling of Electronic Excitations of Gas-Phase and Solvated TiO2 Nanoclusters and Nanoparticles of Interest in Photocatalysis
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c07733openalex-snapshot
Oxygen Deficiencies in Titanium Oxide Clusters as Models for Bulk Defects
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b05829openalex-snapshot
Atomistic Mechanisms for the Nucleation of Aluminum Oxide Nanoparticles
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b07697openalex-snapshot
Molecular and Dissociative Adsorption of Water on (TiO2)n Clusters, n = 1–4
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b00477openalex-snapshot
Photoactivity of Molecule–TiO2 Clusters with Time-Dependent Density-Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b09491openalex-snapshot
High-Level ab Initio Predictions for the Ionization Energies, Bond Dissociation Energies, and Heats of Formation of Titanium Oxides and Their Cations (TiOn/TiOn+, n = 1 and 2)
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b06434openalex-snapshot
First-Principles Treatment of Photoluminescence in Semiconductors
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b10692openalex-snapshot
Computational Studies of the Interaction of Carbon Dioxide with Graphene-Supported Titanium Dioxide
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b11461openalex-snapshot
Structure and Optical Properties of Small (TiO2)n Nanoparticles, n = 21–24
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b09670openalex-snapshot
Effects of Ta2O5 Surface Modification by NH3 on the Electronic Structure of a Ru-Complex/N–Ta2O5 Hybrid Photocatalyst for Selective CO2 Reduction
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b08299openalex-snapshot
Physical and Chemical Properties of Unsupported (MO2)n Clusters for M = Ti, Zr, or Ce and n = 1–15: A Density Functional Theory Study Combined with the Tree-Growth Scheme and Euclidean Similarity Distance Algorithm
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c00840openalex-snapshot
Oscillation in Excited State Lifetimes with Size of Sub-nanometer Neutral (TiO 2 ) n Clusters Observed with Ultrafast Pump–Probe Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c02486openalex-snapshot
Atomic Level Understanding of the Structural Stability and Catalytic Activity of Nanoporous Gold/Titania Cluster Inverse Catalysts at Ambient and High Temperatures
inferred← citeshttps://doi.org/10.1021/acs.langmuir.9b03879openalex-snapshot
Ab Initio Insight into Mechanisms of Ozone Interaction with a Surface of Dehydrated Nanocrystalline TiO2
inferred← citeshttps://doi.org/10.1021/acsami.7b01160openalex-snapshot
Role of Vacancy Condensation in the Formation of Voids in Rutile TiO2 Nanowires
inferred← citeshttps://doi.org/10.1021/acscatal.0c03205openalex-snapshot
Promoting the Cleavage of C–O Bonds at the Interface between a Metal Oxide Cluster and a Co(0001) Support
inferred← citeshttps://doi.org/10.1021/acscatal.5b01816openalex-snapshot
Catalysis Applications of Size-Selected Cluster Deposition
inferred← citeshttps://doi.org/10.1021/acsomega.4c00841openalex-snapshot
In Silico Study of Interactions between the Methylene Blue Molecule and the (TiO2)20 Cluster by Means of DFT Calculations
inferred← citeshttps://doi.org/10.1021/acsomega.8b01045openalex-snapshot
Push–Pull N , N -Diphenylhydrazones Bearing Bithiophene or Thienothiophene Spacers as Nonlinear Optical Second Harmonic Generators and as Photosensitizers for Nanocrystalline TiO2 Dye-Sensitized Solar Cells
inferred← citeshttps://doi.org/10.1021/am500007uopenalex-snapshot
Sulfur-Doped Polyimide Photocatalyst with Enhanced Photocatalytic Activity under Visible Light Irradiation
inferred← citeshttps://doi.org/10.1021/cm802091copenalex-snapshot
Simple Protocol for Generating TiO2 Nanofibers in Organic Media
inferred← citeshttps://doi.org/10.1021/cr400624ropenalex-snapshot
Titanium Dioxide Nanomaterials: Self-Structural Modifications
inferred← citeshttps://doi.org/10.1021/cr5000893openalex-snapshot
Probing the Optical Property and Electronic Structure of TiO2Nanomaterials for Renewable Energy Applications
inferred← citeshttps://doi.org/10.1021/cr500506ropenalex-snapshot
Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters
inferred← citeshttps://doi.org/10.1021/cr900185xopenalex-snapshot
Spectroscopic and Theoretical Studies of Transition Metal Oxides and Dioxygen Complexes
inferred← citeshttps://doi.org/10.1021/ct100289topenalex-snapshot
Real-Time TD-DFT Simulations in Dye Sensitized Solar Cells: The Electronic Absorption Spectrum of Alizarin Supported on TiO2 Nanoclusters
inferred← citeshttps://doi.org/10.1021/ct400105copenalex-snapshot
Tree Growth—Hybrid Genetic Algorithm for Predicting the Structure of Small (TiO 2 ) n , n = 2–13, Nanoclusters
inferred← citeshttps://doi.org/10.1021/ct4010273openalex-snapshot
Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description
inferred← citeshttps://doi.org/10.1021/ct500787xopenalex-snapshot
Describing Excited State Relaxation and Localization in TiO2 Nanoparticles Using TD-DFT
inferred← citeshttps://doi.org/10.1021/ct900422copenalex-snapshot
An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium
inferred← citeshttps://doi.org/10.1021/ja068601zopenalex-snapshot
Probing the Electronic Structure and Band Gap Evolution of Titanium Oxide Clusters (TiO2)n- (n = 1−10) Using Photoelectron Spectroscopy
inferred← citeshttps://doi.org/10.1021/ja3013787openalex-snapshot
Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO2 Nanoparticles
inferred← citeshttps://doi.org/10.1021/ja502713vopenalex-snapshot
Structural Isomers of Ti2O4 and Zr2O4 Anions Identified by Slow Photoelectron Velocity-Map Imaging Spectroscopy
inferred← citeshttps://doi.org/10.1021/jp065028xopenalex-snapshot
Theoretical Study of Adsorption of O(3P) and H2O on the Rutile TiO2(110) Surface
inferred← citeshttps://doi.org/10.1021/jp0711388openalex-snapshot
Matrix Isolation Infrared Spectroscopic and Theoretical Study of Group IV Metal Oxide Clusters: M2O2 and M2O4
inferred← citeshttps://doi.org/10.1021/jp073988topenalex-snapshot
Theoretical Study of Stable, Defect-Free (TiO2)n Nanoparticles with n = 10−16
inferred← citeshttps://doi.org/10.1021/jp104177qopenalex-snapshot
Density Functional Calculation of the Structure and Electronic Properties of CunOn (n = 1−8) Clusters
inferred← citeshttps://doi.org/10.1021/jp104372jopenalex-snapshot
Electronic and Optical Properties of Doped and Undoped (TiO 2 ) n Nanoparticles
inferred← citeshttps://doi.org/10.1021/jp109412uopenalex-snapshot
Structure and Stability of (TiO2)n, (SiO2)n, and Mixed TimSin−mO2n [n = 2−5, m = 1 to (n − 1)] Clusters
inferred← citeshttps://doi.org/10.1021/jp201233yopenalex-snapshot
Direct vs Indirect Mechanisms for Electron Injection in Dye-Sensitized Solar Cells
inferred← citeshttps://doi.org/10.1021/jp202125gopenalex-snapshot
Gas Phase Synthesis of Au Clusters Deposited on Titanium Oxide Clusters and Their Reactivity with CO Molecules
inferred← citeshttps://doi.org/10.1021/jp2050349openalex-snapshot
Theoretical Investigation of the Hydrogenation of (TiO2)NClusters (N= 1–10)
inferred← citeshttps://doi.org/10.1021/jp207128aopenalex-snapshot
Theoretical Investigation of the Electrochemical Mechanism of Water Splitting on a Titanium Oxide Cluster Model
inferred← citeshttps://doi.org/10.1021/jp3009805openalex-snapshot
Atomic Hydrogen Activated TiO2Nanocluster: DFT Calculations
inferred← citeshttps://doi.org/10.1021/jp3064068openalex-snapshot
Theoretical Study of Structure, Stability, and the Hydrolysis Reactions of Small Iridium Oxide Nanoclusters
inferred← citeshttps://doi.org/10.1021/jp3117648openalex-snapshot
MgH 2 Dehydrogenation Thermodynamics: Nanostructuring and Transition Metal Doping
inferred← citeshttps://doi.org/10.1021/jp402645hopenalex-snapshot
Molecular Engineering of Indoline-Based D–A−π–A Organic Sensitizers toward High Efficiency Performance from First-Principles Calculations
inferred← citeshttps://doi.org/10.1021/jp4033589openalex-snapshot
Toward an Understanding of the Hydrogenation Reaction of MO2Gas-Phase Clusters (M = Ti, Zr, and Hf)
inferred← citeshttps://doi.org/10.1021/jp4104855openalex-snapshot
Cluster Approach To Model Titanium Dioxide as Isolated or Organic Dye Sensitized Nanoobjects
inferred← citeshttps://doi.org/10.1021/jp800170qopenalex-snapshot
Molecular Structures and Energetics of the (TiO 2 ) n ( n = 1−4) Clusters and Their Anions
inferred← citeshttps://doi.org/10.1021/jp802007hopenalex-snapshot
Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Electron Injection Dynamics in Dye-Sensitized TiO2 Clusters
inferred← citeshttps://doi.org/10.1021/jp802851qopenalex-snapshot
Reactivity of (TiO2)N Clusters (N = 1−10): Probing Gas-Phase Acidity and Basicity Properties
inferred← citeshttps://doi.org/10.1021/jp802903copenalex-snapshot
Intrinsic Hole Migration Rates in TiO2from Density Functional Theory
inferred← citeshttps://doi.org/10.1021/jp805495dopenalex-snapshot
Matrix Infrared Spectra and Density Functional Calculations of TiO3 and TiO5 in Solid Argon
inferred← citeshttps://doi.org/10.1021/jp807070aopenalex-snapshot
Binding Energy of Metal Oxide Nanoparticles
inferred← citeshttps://doi.org/10.1021/jp807264nopenalex-snapshot
Thinnest Titanium Dioxide Nanowires Assembled by Ti2O4 Building Blocks
inferred← citeshttps://doi.org/10.1021/jp808819xopenalex-snapshot
A New Family of Heterofullerenes: Stoichiometric TiO2 Nanoclusters
inferred← citeshttps://doi.org/10.1021/jp901465qopenalex-snapshot
Is There a Nanosize for the Activity of TiO2 Compounds?
inferred← citeshttps://doi.org/10.1021/jp904672popenalex-snapshot
Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping
inferred← citeshttps://doi.org/10.1021/jp905489sopenalex-snapshot
Localization of Frontier Orbitals on Anatase Nanoparticles Impacts Water Adsorption
inferred← citeshttps://doi.org/10.1021/jp909606ropenalex-snapshot
Cluster Study of the Photo-Oxidation of Water on Rutile Titanium Dioxide (TiO 2 )
inferred← citeshttps://doi.org/10.1021/la101359mopenalex-snapshot
Modeling Localized Photoinduced Electrons in Rutile-TiO 2 Using Periodic DFT+U Methodology
inferred← citeshttps://doi.org/10.1038/s41598-024-61943-1openalex-snapshot
Low density phases of TiO2 by cluster self-assembly
inferred← citeshttps://doi.org/10.1038/srep00165openalex-snapshot
Differential attraction and repulsion of Staphylococcus aureus and Pseudomonas aeruginosa on molecularly smooth titanium films
inferred← citeshttps://doi.org/10.1038/srep15059openalex-snapshot
Theoretical investigation on the adsorption configuration and •OH-initiated photocatalytic degradation mechanism of typical atmospheric VOCs styrene onto (TiO2)n clusters
inferred← citeshttps://doi.org/10.1039/b806400hopenalex-snapshot
Approaching nanoscale oxides: models and theoretical methods
inferred← citeshttps://doi.org/10.1039/b812900mopenalex-snapshot
Nanostructures
inferred← citeshttps://doi.org/10.1039/b821849hopenalex-snapshot
Characterization of the X 1A1 and à 1B2 electronic states of titanium dioxide, TiO2
inferred← citeshttps://doi.org/10.1039/b916069hopenalex-snapshot
Modelling nano-clusters and nucleation
inferred← citeshttps://doi.org/10.1039/b920033aopenalex-snapshot
Comparative DFT study of structure and magnetism of TMnOm (TM = Sc–Mn, n = 1–2, m = 1–6) Clusters
inferred← citeshttps://doi.org/10.1039/c0cp00057dopenalex-snapshot
Exploration of multiple energy landscapes for zirconia nanoclusters
inferred← citeshttps://doi.org/10.1039/c0cp00906gopenalex-snapshot
Electronic structure and optical spectra of catechol on TiO 2 nanoparticles from real time TD-DFT simulations
inferred← citeshttps://doi.org/10.1039/c1cp22058fopenalex-snapshot
Coumarin derivatives for dye sensitized solar cells: a TD-DFT study
inferred← citeshttps://doi.org/10.1039/c1cp23212fopenalex-snapshot
Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory
inferred← citeshttps://doi.org/10.1039/c1ra00478fopenalex-snapshot
A theoretical search for stable bent and linear structures of low-lying electronic states of the titanium dioxide (TiO2) molecule
inferred← citeshttps://doi.org/10.1039/c2ra20253kopenalex-snapshot
Simultaneous sensitization and hole activation in carbon nitride polymer sensitized TiO2
inferred← citeshttps://doi.org/10.1039/c3cp43720eopenalex-snapshot
Enhanced photocatalytic properties of titania–graphene nanocomposites: a density functional theory study
inferred← citeshttps://doi.org/10.1039/c3cp54084gopenalex-snapshot
High-resolution anion photoelectron spectra of TiO2−, ZrO2−, and HfO2− obtained by slow electron velocity-map imaging
inferred← citeshttps://doi.org/10.1039/c3ra41816bopenalex-snapshot
TDDFT studies of electronic spectra and excited states of the triphenylamine-based organic sensitizers and organic sensitizer–titanium dioxide cluster complexes
inferred← citeshttps://doi.org/10.1039/c3ta10528hopenalex-snapshot
Molecule-induced gradient electronic potential distribution on a polymeric photocatalyst surface and improved photocatalytic performance
inferred← citeshttps://doi.org/10.1039/c4cp00097hopenalex-snapshot
Experimental and theoretical studies of H 2 O oxidation by neutral Ti 2 O 4,5 clusters under visible light irradiation
inferred← citeshttps://doi.org/10.1039/c4cp00752bopenalex-snapshot
Structure and properties of bimetallic titanium and vanadium oxide clusters
inferred← citeshttps://doi.org/10.1039/c4cp02789bopenalex-snapshot
A DFT study of the effect of OH groups on the optical, electronic, and structural properties of TiO 2 nanoparticles
inferred← citeshttps://doi.org/10.1039/c4cp05794eopenalex-snapshot
Effect of TiO 2 particles on normal and resonance Raman spectra of coumarin 343: a theoretical investigation
inferred← citeshttps://doi.org/10.1039/c5cp02004bopenalex-snapshot
Difference in TiO 2 photocatalytic mechanism between rutile and anatase studied by the detection of active oxygen and surface species in water
inferred← citeshttps://doi.org/10.1039/c5cp04073fopenalex-snapshot
The interactions between TiO 2 and graphene with surface inhomogeneity determined using density functional theory
inferred← citeshttps://doi.org/10.1039/c5cp07425hopenalex-snapshot
Composition dependent reactivity of titanium oxide clusters
inferred← citeshttps://doi.org/10.1039/c6cp03193eopenalex-snapshot
Structural and electronic features of small hybrid organic–inorganic halide perovskite clusters: a theoretical analysis
inferred← citeshttps://doi.org/10.1039/c6cp04515dopenalex-snapshot
Single oxygen vacancies of (TiO 2 ) 35 as a prototype reduced nanoparticle: implication for photocatalytic activity
inferred← citeshttps://doi.org/10.1039/c6ra01298aopenalex-snapshot
Nano-QSAR modeling for predicting the cytotoxicity of metal oxide nanoparticles using novel descriptors
inferred← citeshttps://doi.org/10.1039/c7cp03798hopenalex-snapshot
Excess charge driven dissociative hydrogen adsorption on Ti 2 O 4 −
inferred← citeshttps://doi.org/10.1039/c7cp04366jopenalex-snapshot
A DFT study on the mechanism of photoselective catalytic reduction of 4-bromobenzaldehyde in different solvents employing an OH-defected TiO 2 cluster model
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