Reactivity of metal oxide clusters with hydrogen peroxide and water – a DFT study evaluating the performance of different exchange–correlation functionals

Mechanism of H2O2 Decomposition on Transition Metal Oxide Surfaces

(2012) Cláudio M. Lousada et al.   Journal of Physical Chemistry C

A DFT-D study of structural and energetic properties of TiO2modifications

(2012) Jonas Moellmann et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Environmentally Persistent Free Radicals (EPFRs)-2. Are Free Hydroxyl Radicals Generated in Aqueous Solutions?

(2011) Lavrent Khachatryan et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Sensitivity Analysis of Cluster Models for Calculating Adsorption Energies for Organic Molecules on Mineral Surfaces

(2011) M. P. Andersson et al.   Journal of Physical Chemistry C

Activation of Ultrathin Oxide Films for Chemical Reaction by Interface Defects

(2011) Jaehoon Jung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure and chemical activity of transition metal and metal oxide catalysts: An insight from theoretical DFT studies

(2011) N. U. Zhanpeisov   KINETICS AND CATALYSIS

Chemical modification of titanium immersed in hydrogen peroxide using nanosecond pulsed fiber laser irradiation

(2011) Negar Rasti et al.   MATERIALS LETTERS

The decomposition of H2O2 over the components of Au/TiO2 catalysts

(2011) A. Thetford et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Noncovalent interactions in biochemistry

(2011) Kevin E. Riley et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Hydrogen Peroxide Decomposition over Nanosized La1-XCaXMnO3 (0 ≤ X ≤ 0.6) Perovskite Oxides

(2010) M. Soleymani et al.   CHEMICAL ENGINEERING & TECHNOLOGY

Highly Ordered Mesoporous α-Mn2O3for Catalytic Decomposition of H2O2at Low Temperatures

(2010) Jung-Nam Park et al.   CHEMISTRY LETTERS

On the Mechanism of Ruthenium-Catalyzed Formation of Hydrogen from Alcohols: A DFT Study

(2010) Adam Johannes Johansson et al.   CHEMISTRY-A EUROPEAN JOURNAL

Chemistry of O- and H-Containing Species on the (001) Surface of Anatase TiO2: A DFT Study

(2010) Akhtar Hussain et al.   CHEMPHYSCHEM

Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: A periodic electrostatic embedded cluster model study

(2010) Salai Cheettu Ammal et al.   JOURNAL OF CHEMICAL PHYSICS

Computational study on the reactions of H2O2 on TiO2 anatase (101) and rutile (110) surfaces

(2010) Wen-Fei Huang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular Structures and Energetics of the (ZrO2)nand (HfO2)n(n= 1−4) Clusters and Their Anions

(2010) Shenggang Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Kinetics, Mechanism, and Activation Energy of H2O2 Decomposition on the Surface of ZrO2

(2010) Cláudio M. Lousada et al.   Journal of Physical Chemistry C

Reactivity of the β-AlF3(100) surface: defects, fluorine mobility and catalysis of the CCl2F2 dismutation reaction

(2010) C. L. Bailey et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH4/MgO(001)

(2010) Sergio Tosoni et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Water Adsorption on TiO2

(2010) B. Hammer et al.   TOPICS IN CATALYSIS

Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method

(2009) Asbjörn M. Burow et al.   JOURNAL OF CHEMICAL PHYSICS

Cluster and periodic DFT calculations of adsorption of hydroxyl on the Au(hkl) surfaces

(2009) Ana M. Pessoa et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Oxidative dissolution of actinide oxides in H2O2 containing aqueous solution – A preliminary study

(2009) Reijo Pehrman et al.   JOURNAL OF NUCLEAR MATERIALS

Surface Enthalpy, Enthalpy of Water Adsorption, and Phase Stability in Nanocrystalline Monoclinic Zirconia

(2009) A. V. Radha et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

First-principles molecular dynamics simulation of O2 reduction on ZrO2 surface

(2008) Yasuharu Okamoto   APPLIED SURFACE SCIENCE

Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements

(2008) Gianfranco Pacchioni   JOURNAL OF CHEMICAL PHYSICS

Stability of Hydroxylated (1̄11) and (1̄01) Surfaces of Monoclinic Zirconia:  A Combined Study by DFT and Infrared Spectroscopy

(2008) Satu T. Korhonen et al.   Journal of Physical Chemistry C

Energetics of Cubic and Monoclinic Yttrium Oxide Polymorphs:  Phase Transitions, Surface Enthalpies, and Stability at the Nanoscale

(2008) Peng Zhang et al.   Journal of Physical Chemistry C