C–doped TiO2(B): A density functional theory characterization

Theoretical study of Li intercalation in TiO2(B) surfaces

(2020) Julián Juan et al.   APPLIED SURFACE SCIENCE

Nitrogen-doped TiO2(B) nanobelts enabling enhancement of electronic conductivity and efficiency of lithium-ion storage

(2020) Nangyeong Kim et al.   NANOTECHNOLOGY

Fabrication of novel magnetic F-TiO2(B)/carbon nanostructures nanocomposites as photocatalysts for malachite green degradation under visible light

(2019) Nasser Arsalani et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Adsorption of Maleic Acid Monomer on the Surface of Hydroxyapatite and TiO2: A Pathway toward Biomaterial Composites

(2018) Mitchell Albert et al.   ACS Applied Materials & Interfaces

Comparison of standard DFT and Hubbard-DFT methods in structural and electronic properties of TiO 2 polymorphs and H-titanate ultrathin sheets for DSSC application

(2018) Estefania German et al.   APPLIED SURFACE SCIENCE

Oxygen vacancy-mediated efficient electron-hole separation for C-N-S-tridoped single crystal black TiO 2 (B) nanorods as visible-light-driven photocatalysts

(2018) Ning Wan et al.   APPLIED SURFACE SCIENCE

Z-scheme reduced graphene oxide/TiO 2 -Bronze/W 18 O 49 ternary heterostructure towards efficient full solar-spectrum photocatalysis

(2018) Changchao Jia et al.   CARBON

A DFT study of the electronic structures and optical properties of (Cr, C) co-doped rutile TiO 2

(2018) Hao Chen et al.   CHEMICAL PHYSICS

TiO2(B) and Anatase Angstrom-Scale Wires: A Theoretical Study

(2018) Luciana Fernández-Werner et al.   Journal of Physical Chemistry C

Tuning the ferromagnetism of a single layered titanium dioxide nanosheet with hole doping and uniaxial strain

(2018) Jian Yuan et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more

(2018) Nidia Gabaldon Limas et al.   RSC Advances

Nitrogen-doped TiO2(B) nanorods as high-performance anode materials for rechargeable sodium-ion batteries

(2017) Yingchang Yang et al.   RSC Advances

Investigating the Energetic Ordering of Stable and Metastable TiO2 Polymorphs Using DFT+U and Hybrid Functionals

(2015) Matthew T. Curnan et al.   Journal of Physical Chemistry C

Density functional theory study of the structural, electronic and optical properties of C-doped anatase TiO2 (101) surface

(2015) Dandan Yu et al.   PHYSICS LETTERS A

The Electrochemical Properties of Low-crystallinity TiO2(B)-Carbon Composite as an Anode Material in Lithium Ion Battery

(2014) Yasuyuki Furuya et al.   ELECTROCHIMICA ACTA

C/B codoping effect on band gap narrowing and optical performance of TiO2 photocatalyst: a spin-polarized DFT study

(2013) Yanming Lin et al.   Journal of Materials Chemistry A

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

TiO2-B nanobelt/anatase TiO2 nanoparticle heterophase nanostructure fabricated by layer-by-layer assembly for high-efficiency dye-sensitized solar cells

(2012) Kai Pan et al.   ELECTROCHIMICA ACTA

GW quasiparticle bandgaps of anatase TiO2starting from DFT +U

(2012) Christopher E Patrick et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Synthesis, characterization and photocatalytic evaluation of visible light activated C-doped TiO2nanoparticles

(2012) Guanglong Liu et al.   NANOTECHNOLOGY

Lithium intercalation into TiO2(B): A comparison of LDA, GGA, and GGA+Udensity functional calculations

(2012) Benjamin J. Morgan et al.   PHYSICAL REVIEW B

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs

(2011) M. E. Arroyo-de Dompablo et al.   JOURNAL OF CHEMICAL PHYSICS

Choice of U for DFT+U Calculations for Titanium Oxides

(2011) Zhenpeng Hu et al.   Journal of Physical Chemistry C

Enhancement of the Visible Light Photocatalytic Activity of C-Doped TiO2 Nanomaterials Prepared by a Green Synthetic Approach

(2011) Fan Dong et al.   Journal of Physical Chemistry C

Preparation and electrochemical capacitance behavior of TiO2-B nanotubes for hybrid supercapacitor

(2011) G. Wang et al.   MATERIALS LETTERS

Concentration-dependent electronic structure and optical absorption properties of B-doped anatase TiO2

(2011) M.L. Guo et al.   PHYSICA B-CONDENSED MATTER

Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals

(2011) X. Chen et al.   SCIENCE

Controlled synthesis of TiO2-B nanowires and nanoparticles for dye-sensitized solar cells

(2010) Lihong Qi et al.   APPLIED SURFACE SCIENCE

DFT+U study of defects in bulk rutile TiO2

(2010) Jess Stausholm-Møller et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional characterization of C-doped anatase TiO2 with different oxidation state

(2010) Hongtao Gao et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Carbon-doped TiO2 photocatalyst synthesized without using an external carbon precursor and the visible light activity

(2009) Yiseul Park et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Lithium Insertion and Transport in the TiO2−B Anode Material: A Computational Study

(2009) Corinne Arrouvel et al.   CHEMISTRY OF MATERIALS

Updated references for the structural, electronic, and vibrational properties of TiO2(B) bulk using first-principles density functional theory calculations

(2009) Mouna Ben Yahia et al.   JOURNAL OF CHEMICAL PHYSICS

Energetics and diffusion of intrinsic surface and subsurface defects on anatase TiO[sub 2](101)

(2009) Hongzhi Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Synthesis, characterization and computational simulation of visible-light irradiated fluorine-doped titanium oxide thin films

(2009) Huaming Yang et al.   JOURNAL OF MATERIALS CHEMISTRY

Density Functional Characterization of the Visible-Light Absorption in Substitutional C-Anion- and C-Cation-Doped TiO2

(2009) Kesong Yang et al.   Journal of Physical Chemistry C

Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations

(2008) Emanuele Finazzi et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of Carbon Doping on the Mesoporous Structure of Nanocrystalline Titanium Dioxide and Its Solar-Light-Driven Photocatalytic Degradation of NOx

(2008) Yu Huang et al.   LANGMUIR