On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions

(2010) Shengguang Wang et al.   CATALYSIS LETTERS

Volcano Relation for the Deacon Process over Transition-Metal Oxides

(2009) Felix Studt et al.   ChemCatChem

Insights into the Staggered Nature of Hydrogenation Reactivity over the 4d Transition Metals

(2009) Paul Crawford et al.   Journal of Physical Chemistry C

Issues in first-principles calculations for defects in semiconductors and oxides

(2009) Risto M Nieminen   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Formation energies of rutile metal dioxides using density functional theory

(2009) J. I. Martínez et al.   PHYSICAL REVIEW B

From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides

(2009) A. Vojvodic et al.   PHYSICAL REVIEW LETTERS

Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces

(2008) Eva M. Fernández et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Trends in the Catalytic CO Oxidation Activity of Nanoparticles

(2008) Hanne Falsig et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The nature of the active site in heterogeneous metal catalysis

(2008) Jens K. Nørskov et al.   CHEMICAL SOCIETY REVIEWS

C–H bond activation over metal oxides: A new insight into the dissociation kinetics from density functional theory

(2008) Hui-Ying Li et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Gianfranco Pacchioni   JOURNAL OF CHEMICAL PHYSICS

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS