Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT

Comparative density functional theory and density functional tight binding study of 2-anthroic acid on TiO2

(2016) Sergei Manzhos   CHEMICAL PHYSICS LETTERS

Ab Initio Investigation of Polyethylene Glycol Coating of TiO2 Surfaces

(2016) Daniele Selli et al.   Journal of Physical Chemistry C

Effect of Water Adsorption on Carrier Trapping Dynamics at the Surface of Anatase TiO2 Nanoparticles

(2016) Kenji Shirai et al.   NANO LETTERS

Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO2

(2016) Wenxuan Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photoexcited carriers recombination and trapping in spherical vs faceted TiO 2 nanoparticles

(2016) Gianluca Fazio et al.   Nano Energy

Atomic Level Modeling of Extremely Thin Silicon-on-Insulator MOSFETs Including the Silicon Dioxide: Electronic Structure

(2015) Stanislav Markov et al.   IEEE TRANSACTIONS ON ELECTRON DEVICES

SCC-DFTB parameters for simulating hybrid gold-thiolates compounds

(2015) Arnaud Fihey et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Spherical versus Faceted Anatase TiO2 Nanoparticles: A Model Study of Structural and Electronic Properties

(2015) Gianluca Fazio et al.   Journal of Physical Chemistry C

A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania

(2015) Sergei Manzhos et al.   MOLECULES

Titanium Dioxide in the Service of the Biomedical Revolution

(2014) Tijana Rajh et al.   CHEMICAL REVIEWS

Titanium Dioxide Nanomaterials for Photovoltaic Applications

(2014) Yu Bai et al.   CHEMICAL REVIEWS

Titanium Dioxide-Based Nanomaterials for Photocatalytic Fuel Generations

(2014) Yi Ma et al.   CHEMICAL REVIEWS

Probing the Optical Property and Electronic Structure of TiO2 Nanomaterials for Renewable Energy Applications

(2014) Mukes Kapilashrami et al.   CHEMICAL REVIEWS

Understanding TiO2 Photocatalysis: Mechanisms and Materials

(2014) Jenny Schneider et al.   CHEMICAL REVIEWS

Density functional tight binding

(2014) M. Elstner et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

A theoretical study of the optical properties of nanostructured TiO2

(2013) Valeria C Fuertes et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Self-consistent-charge density-functional tight-binding molecular dynamics simulations of amorphous TiO2 growth

(2013) Grygoriy A. Dolgonos   SURFACE SCIENCE

Structural, Electronic, and Mechanical Properties of Single-Walled Chrysotile Nanotube Models

(2012) Maicon P. Lourenço et al.   Journal of Physical Chemistry C

GW quasiparticle bandgaps of anatase TiO2starting from DFT +U

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

Photocatalytic CO2 Reduction with H2O on TiO2 Nanocrystals: Comparison of Anatase, Rutile, and Brookite Polymorphs and Exploration of Surface Chemistry

(2012) Lianjun Liu et al.   ACS Catalysis

Density-functional tight binding-an approximate density-functional theory method

(2012) Gotthard Seifert et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Particle Size, Shape and Activity for Photocatalysis on Titania Anatase Nanoparticles in Aqueous Surroundings

(2011) Ye-Fei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solid-state dye-sensitized and bulk heterojunction solar cells using TiO2 and ZnO nanostructures: recent progress and new concepts at the borderline

(2011) Johann Bouclé et al.   POLYMER INTERNATIONAL

Sonodynamic therapy using water-dispersed TiO2-polyethylene glycol compound on glioma cells: Comparison of cytotoxic mechanism with photodynamic therapy

(2011) Shigeru Yamaguchi et al.   ULTRASONICS SONOCHEMISTRY

Dye-Sensitized Solar Cells

(2010) Anders Hagfeldt et al.   CHEMICAL REVIEWS

Bulk and Surface Properties of Rutile TiO2from Self-Consistent-Charge Density Functional Tight Binding

(2010) H. Fox et al.   Journal of Chemical Theory and Computation

Microwave chemistry for inorganic nanomaterials synthesis

(2010) Idalia Bilecka et al.   Nanoscale

Novel Photodynamic Therapy Using Water-dispersed TiO2-Polyethylene Glycol Compound: Evaluation of Antitumor Effect on Glioma Cells and Spheroids In Vitro

(2010) Shigeru Yamaguchi et al.   PHOTOCHEMISTRY AND PHOTOBIOLOGY

Self-energy and excitonic effects in the electronic and optical properties ofTiO2crystalline phases

(2010) Letizia Chiodo et al.   PHYSICAL REVIEW B

An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium

(2009) Grygoriy Dolgonos et al.   Journal of Chemical Theory and Computation

Comparison of Size-Dependent Structural and Electronic Properties of Anatase and Rutile Nanoparticles

(2009) Vittorio Luca   Journal of Physical Chemistry C

Adsorption of Phosphonic Acid at the TiO2 Anatase (101) and Rutile (110) Surfaces

(2009) Regina Luschtinetz et al.   Journal of Physical Chemistry C

Quantum size effect in TiO2 nanoparticles prepared by finely controlled metal assembly on dendrimer templates

(2008) Norifusa Satoh et al.   Nature Nanotechnology