Stabilization of potential superhard phases: A theoretical study
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November 2002 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Raman study of rutile (TiO2) at high pressures
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June 1980 |
Rutile/TiO2II phase equilibria
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March 2003 |
Projector augmented-wave method
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December 1994 |
Hybrid functionals based on a screened Coulomb potential
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May 2003 |
High-pressure polymorphs of anatase
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June 2000 |
Transition-metal dioxides with a bulk modulus comparable to diamond
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March 1998 |
Effects of strain, d -band filling, and oxidation state on the surface electronic structure and reactivity of 3 d perovskite surfaces
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August 2012 |
Limitation and extrapolation correction of the GGA + U formalism: a case study of Nb-doped anatase TiO2
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January 2013 |
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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September 2009 |
Electronic and optical properties of aluminium-doped anatase and rutile from ab initio calculations
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February 2010 |
Acoustic waves in finite superlattices: Influence of buffer layers
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January 1999 |
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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January 1998 |
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
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August 1995 |
Thin Glass Film between Ultrafine Conductor Particles in Thick-Film Resistors
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May 1994 |
Epitaxial Stabilization of Oxides in Thin Films
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October 2002 |
Heat capacities and thermodynamic functions of TiO2 anatase and rutile: Analysis of phase stability
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February 2009 |
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
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June 2006 |
A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+
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October 2008 |
First-principles study of the mechanical properties and phase stability of TiO2
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February 2014 |
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
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August 2010 |
Insights into Current Limitations of Density Functional Theory
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August 2008 |
Density Functional Theory Calculations of Dense TiO 2 Polymorphs: Implication for Visible-Light-Responsive Photocatalysts
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May 2005 |
Interfacial and Surface Structures of CeO 2 −TiO 2 Mixed Oxides
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journal
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December 2007 |
Self-interaction corrections in density functional theory
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May 2014 |
Effects of strain, d -band filling, and oxidation state on the bulk electronic structure of cubic 3 d perovskites
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September 2011 |
Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach
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September 2010 |
DFT+ U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO 2 polymorphs
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August 2011 |
First-principles calculations of the phase stability of
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June 2002 |
Role of Interface Contact in CeO 2 –TiO 2 Photocatalytic Composite Materials
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December 2013 |
Activity and Characterization by XPS, HR-TEM, Raman Spectroscopy, and BET Surface Area of CuO/CeO 2 -TiO 2 Catalysts
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November 2001 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
The Relevance of Dispersion Interactions for the Stability of Oxide Phases
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December 2010 |
Identifying Potential BO 2 Oxide Polymorphs for Epitaxial Growth Candidates
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February 2014 |
ReaxFF: A Reactive Force Field for Hydrocarbons
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October 2001 |
The hardest known oxide
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April 2001 |
Structural stability of TiO 2 at high pressure in density-functional theory based calculations
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June 2010 |
Reformulation of as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery
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January 2015 |
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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journal
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April 2008 |
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
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September 1992 |
Evaluation of the Performance of TiO[sub 2]–CeO[sub 2] Bilayer Coatings as Photoanodes for Corrosion Protection of Copper
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January 2006 |
Synthesis and Characterization of MWCNT-Boehmite/TiO2 Nanocomposite as an Excellent Oxidative Catalyst for Diesel Desulfurization
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September 2012 |
Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against band structure calculations and experiments
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journal
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April 2015 |
High-pressure and high-temperature synthesis of the cubic polymorph
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December 2004 |
Deep versus Shallow Behavior of Intrinsic Defects in Rutile and Anatase TiO 2 Polymorphs
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November 2010 |
Ab initio study of the electronic states induced by oxygen vacancies in rutile and anatase
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December 2008 |
Choice of U for DFT+ U Calculations for Titanium Oxides
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March 2011 |
Sintering of titanium dioxide nanoparticles: a comparison between molecular dynamics and phenomenological modeling
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January 2008 |
Accurate potential energy surfaces with a DFT+U(R) approach
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November 2011 |
Defect generation of anatase nanocondensates via coalescence and transformation from dense fluorite-type TiO[sub 2]
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January 2006 |
Kinetics and Thermodynamics of the Crystal Structure Transformation of Spectroscopically pure Anatase to Rutile
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March 1961 |
Effect of hydrostatic pressure on the Raman spectrum of anatase (TiO2)
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May 1979 |
Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard Approach
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September 2006 |
A DFT-D study of structural and energetic properties of TiO 2 modifications
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October 2012 |
ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces
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May 2013 |
Inorganic Materials as Catalysts for Photochemical Splitting of Water
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January 2008 |
Intrinsic n-type Defect Formation in TiO 2 : A Comparison of Rutile and Anatase from GGA+ U Calculations
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January 2010 |
Unusual compression behavior of polymorphs from first principles
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August 2010 |
First-principles prediction of redox potentials in transition-metal compounds with
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December 2004 |
First-Principles Calculations of the Pressure Stability and Elasticity of Dense TiO 2 Phases Using the B3LYP Hybrid Functional
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April 2014 |
Stable, Single-Layer MX 2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure
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April 2012 |
Hydrogen Adsorption and Diffusion on the Anatase TiO 2 (101) Surface: A First-Principles Investigation
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March 2011 |
Compressibility of baddeleyite-type TiO2 from static compression to 40 GPa
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June 2002 |
Simulation of Titanium Metal/Titanium Dioxide Etching with Chlorine and Hydrogen Chloride Gases Using the ReaxFF Reactive Force Field
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June 2013 |
Pressure-induced phase transition and elastic properties of TiO 2 polymorphs: Pressure-induced phase transition and elastic properties of TiO 2 polymorphs
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July 2009 |
Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations
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journal
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October 2008 |
The Compressibility of Media under Extreme Pressures
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September 1944 |
Cubic as a potential light absorber in solar-energy conversion
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September 2004 |
Relating the electronic structure and reactivity of the 3d transition metal monoxide surfaces
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July 2014 |
Functional designed to include surface effects in self-consistent density functional theory
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August 2005 |
The surface science of titanium dioxide
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January 2003 |
Raman spectroscopic study of the pressure-induced phase transition in TiO2
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March 1992 |
Phase transitions in ruthenium dioxide up to 40 GPa: Mechanism for the rutile-to-fluorite phase transformation and a model for the high-pressure behavior of stishovite
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November 1993 |
Compression behavior of nanocrystalline anatase TiO2
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January 2003 |
Theoretical Studies on Anatase and Less Common TiO 2 Phases: Bulk, Surfaces, and Nanomaterials
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journal
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May 2014 |
High Lithium Electroactivity of Nanometer-Sized Rutile TiO2
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June 2006 |
Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability
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journal
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April 2012 |
Pseudopotentials for high-throughput DFT calculations
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January 2014 |
Linear response approach to the calculation of the effective interaction parameters in the method
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journal
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January 2005 |
Electronic Properties of Rutile TiO 2 with Nonmetal Dopants from First Principles
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April 2011 |
Raman study of single crystal anatase TiO2 up to 70 GPa
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journal
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May 1995 |
Theoretical analysis of the structures of titanium dioxide crystals
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journal
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May 1993 |
PbO2-TiO2 composite electrodes
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journal
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May 2009 |
Lattice dynamics and Raman spectrum of rutile TiO2: The role of soft phonon modes in pressure induced phase transition
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journal
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November 2012 |
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
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journal
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March 2011 |
Crystallite Size and Morphology of the Phases in Au/TiO 2 and Au/Ce-TiO 2 Catalysts
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journal
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February 2007 |
Special points for Brillouin-zone integrations
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journal
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June 1976 |
Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems
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journal
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June 2013 |
A Linear Response DFT+ U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides
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journal
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February 2015 |
Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites
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journal
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November 2014 |
Stability and phase transition of nanoporous rutile TiO2 under high pressure
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journal
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January 2012 |
Structural Characterization of Nanosized CeO 2 −SiO 2 , CeO 2 −TiO 2 , and CeO 2 −ZrO 2 Catalysts by XRD, Raman, and HREM Techniques
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journal
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March 2005 |
Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of in oxygen atmospheres
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journal
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February 2008 |
First-principle calculations of structural and electronic properties of rutile-phase dioxides (MO2), M = Ti, V, Ru, Ir and Sn
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June 2009 |
Defect levels through hybrid density functionals: Insights and applications
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March 2011 |
Formation enthalpies by mixing GGA and GGA calculations
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July 2011 |
Photoinduced activation of CO2 on Ti-based heterogeneous catalysts: Current state, chemical physics-based insights and outlook
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journal
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January 2009 |
Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: Performances of different exchange-correlation functionals
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April 2007 |
Raman spectroscopy and phase transition of anatase TiO2 under high pressure
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April 2001 |
TiO2 photocatalysis: Design and applications
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journal
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September 2012 |
Mechanisms of Oriented Attachment of TiO 2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics
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journal
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March 2014 |
Molecular dynamics simulations of the interactions between TiO 2 nanoparticles and water with Na + and Cl − , methanol, and formic acid using a reactive force field
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journal
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November 2012 |
Modeling the Morphology and Phase Stability of TiO 2 Nanocrystals in Water
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October 2004 |
Oxidation energies of transition metal oxides within the framework
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May 2006 |
Rationale for mixing exact exchange with density functional approximations
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December 1996 |
TiO 2 Photocatalysis: A Historical Overview and Future Prospects
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journal
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December 2005 |
On the rutile/α-PbO2-type phase boundary of TiO2
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February 1999 |