Emerging polymorphism in nanostructured TiO2: Quantum chemical comparison of anatase, rutile, and brookite clusters

First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives

(2012) Frédéric Labat et al.   ACCOUNTS OF CHEMICAL RESEARCH

Tio2 Paste Formulation for Crack-Free Mesoporous Nanocrystalline Film of Dye-Sensitized Solar Cells

(2012) Subrata Sarker et al.   JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

Effects of TiO2 nanoparticle polymorphism on dye-sensitized solar cell photovoltaic properties

(2012) C. Magne et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

First-Principles Study of Formaldehyde Adsorption on TiO2 Rutile (110) and Anatase (001) Surfaces

(2012) Huazhong Liu et al.   Journal of Physical Chemistry C

Ab initiostudy of neutral (TiO2)nclusters and their interactions with water and transition metal atoms

(2012) D Çakır et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Anatase–rutile phase transformation of titanium dioxide bulk material: a DFT +Uapproach

(2012) Nam H Vu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Materials interface engineering for solution-processed photovoltaics

(2012) Michael Graetzel et al.   NATURE

Dye Sensitized Solar Cells: A Review

(2012) Ajay Jena et al.   Transactions of the Indian Ceramic Society

Size-dependent electronic structure of rutile TiO2 quantum dots

(2011) Suman Kalyan Sahoo et al.   CHEMICAL PHYSICS LETTERS

A computational approach to the electronic and optical properties of Ru(II) and Ir(III) polypyridyl complexes: Applications to DSC, OLED and NLO

(2011) Simona Fantacci et al.   COORDINATION CHEMISTRY REVIEWS

Theoretical studies of dye-sensitised solar cells: from electronic structure to elementary processes

(2011) Natalia Martsinovich et al.   Energy & Environmental Science

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

Absorption Spectra and Excited State Energy Levels of the N719 Dye on TiO2 in Dye-Sensitized Solar Cell Models

(2011) Filippo De Angelis et al.   Journal of Physical Chemistry C

Size and Shape Dependence of the Electronic and Spectral Properties in TiO2 Nanoparticles

(2011) Sami Auvinen et al.   Journal of Physical Chemistry C

A surface science perspective on TiO2 photocatalysis

(2011) Michael A. Henderson   SURFACE SCIENCE REPORTS

Cluster Study of the Photo-Oxidation of Water on Rutile Titanium Dioxide (TiO2)

(2010) Á. Valdés et al.   Journal of Physical Chemistry C

First-Principles Modeling of the Adsorption Geometry and Electronic Structure of Ru(II) Dyes on Extended TiO2 Substrates for Dye-Sensitized Solar Cell Applications

(2010) Filippo De Angelis et al.   Journal of Physical Chemistry C

A first-principles study of the dielectric properties of TiO2polymorphs

(2010) A Thilagam et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A periodic DFT study of water and ammonia adsorption on anatase TiO2 (001) slab

(2010) Rezan Erdogan et al.   SURFACE SCIENCE

Calculations of interfacial interactions in pyrene-Ipa rod sensitized nanostructured TiO2

(2009) Suman Kalyan Pal et al.   DALTON TRANSACTIONS

Accurate Thermochemistry for Transition Metal Oxide Clusters

(2009) Shenggang Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Chemical Investigation of Cluster Models for TiO2 Nanoparticles with Water-Derived Ligand Passivation: Studies of Excess Electron States and Implications for Charge Transport in the Gratzel Cell

(2009) Vladimir Blagojevic et al.   Journal of Physical Chemistry C

Localization of Frontier Orbitals on Anatase Nanoparticles Impacts Water Adsorption

(2009) Hong Wang et al.   Journal of Physical Chemistry C

Origin of Nanoscale Phase Stability Reversals in Titanium Oxide Polymorphs

(2009) Daniel R. Hummer et al.   Journal of Physical Chemistry C

Modelling nano-clusters and nucleation

(2009) C. Richard A. Catlow et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Suppression of the dynamic transition in surface water at low hydration levels: A study of water on rutile

(2009) Eugene Mamontov et al.   PHYSICAL REVIEW E

Photoinduced electron dynamics at the chromophore–semiconductor interface: A time-domain ab initio perspective

(2009) Oleg V. Prezhdo et al.   PROGRESS IN SURFACE SCIENCE

Chemical reactions on rutile TiO2(110)

(2008) Chi Lun Pang et al.   CHEMICAL SOCIETY REVIEWS

Molecular Structures and Energetics of the (TiO2)n(n= 1−4) Clusters and Their Anions

(2008) Shenggang Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamics of Hydration Water on Rutile Studied by Backscattering Neutron Spectroscopy and Molecular Dynamics Simulation

(2008) E. Mamontov et al.   Journal of Physical Chemistry C

Phase-pure TiO2 nanoparticles: anatase, brookite and rutile

(2008) D Reyes-Coronado et al.   NANOTECHNOLOGY

Structural, electronic, and surface properties of anataseTiO2nanocrystals from first principles

(2008) Amilcare Iacomino et al.   PHYSICAL REVIEW B