Mechanism of photocatalytic water oxidation on small TiO2 nanoparticles

Accelerating molecular property calculations with nonorthonormal Krylov space methods

(2016) Filipp Furche et al.   JOURNAL OF CHEMICAL PHYSICS

That Little Extra Kick: Nonadiabatic Effects in Acetaldehyde Photodissociation

(2016) Jordan C. Vincent et al.   Journal of Physical Chemistry Letters

Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces

(2016) Sencer Selcuk et al.   NATURE MATERIALS

Pathway of Photocatalytic Oxygen Evolution on Aqueous TiO2 Anatase and Insights into the Different Activities of Anatase and Rutile

(2016) Ye-Fei Li et al.   ACS Catalysis

Modeling the Water Splitting Activity of a TiO2 Rutile Nanoparticle

(2015) Enrico Berardo et al.   Journal of Physical Chemistry C

Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C–H Acidity Mechanism of Methoxy Photo-oxidation on Titania

(2015) Grigory Kolesov et al.   Journal of Physical Chemistry Letters

Light-induced water splitting by titanium-tetrahydroxide: a computational study

(2015) Andranik Kazaryan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study

(2014) Georgios A. Tritsaris et al.   Journal of Physical Chemistry C

Mechanism of the OH Radical Generation in Photocatalysis with TiO2 of Different Crystalline Types

(2014) Jie Zhang et al.   Journal of Physical Chemistry C

Mechanism and active site of photocatalytic water splitting on titania in aqueous surroundings

(2014) Wei-Na Zhao et al.   Chemical Science

Chemical Dynamics of the First Proton-Coupled Electron Transfer of Water Oxidation on TiO2 Anatase

(2013) Jia Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab initio non-adiabatic molecular dynamics

(2013) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Observation of Photocatalytic Dissociation of Water on Terminal Ti Sites of TiO2(110)-1 × 1 Surface

(2012) Shijing Tan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory

(2011) Álvaro Valdés et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance

(2010) Robert Send et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings

(2010) Ye-Fei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oxidation and Photo-Oxidation of Water on TiO2 Surface

(2008) Á. Valdés et al.   Journal of Physical Chemistry C

Mechanism of Photocatalytic Water Splitting in TiO2. Reaction of Water with Photoholes, Importance of Charge Carrier Dynamics, and Evidence for Four-Hole Chemistry

(2008) Junwang Tang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY