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Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
A simple formulation of a generalized gradient approximation for the exchange and correlation energy of electrons has been proposed by Perdew, Burke, and Ernzerhof (PBE) [Phys. Rev. Lett. 77, 3865… Expand
Farming and the Fate of Wild Nature
http://www.sciencemag.org/cgi/content/full/307/5709/550 version of this article at: including high-resolution figures, can be found in the online Updated information and services,… Expand
Theoretical surface science and catalysis—calculations and concepts
Abstract The application of density functional theory to calculate adsorption properties, reaction pathways, and activation energies for surface chemical reactions is reviewed. Particular emphasis is… Expand
Atomic-scale imaging of carbon nanofibre growth
The synthesis of carbon nanotubes with predefined structure and functionality plays a central role in the field of nanotechnology, whereas the inhibition of carbon growth is needed to prevent a… Expand
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.
- J. Enkovaara, C. Rostgaard, +33 authors K. W. Jacobsen
- Materials Science, Medicine
- Journal of physics. Condensed matter : an…
- 10 June 2010
Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory… Expand
Trends in the exchange current for hydrogen evolution
Department of Physics, Technical University Munich, D-85748 Garching, GermanyA density functional theory database of hydrogen chemisorption energies on close packed surfaces of a number of transition… Expand
Alloys of platinum and early transition metals as oxygen reduction electrocatalysts.
The widespread use of low-temperature polymer electrolyte membrane fuel cells for mobile applications will require significant reductions in the amount of expensive Pt contained within their… Expand
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
Density functional theory calculations explain copper's unique ability to convert CO2 into hydrocarbons, which may open up (photo-)electrochemical routes to fuels.
Electronic factors determining the reactivity of metal surfaces
Abstract Based on density functional theory calculations of H 2 dissociation on Al(111), Cu(111), Pt(111) and Cu 3 Pt(111) we present a consistent picture of some key physical properties determining… Expand
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
- J. Greeley, T. Jaramillo, J. Bonde, I. Chorkendorff, J. Nørskov
- Materials Science, Medicine
- Nature materials
- 1 November 2006
The pace of materials discovery for heterogeneous catalysts and electrocatalysts could, in principle, be accelerated by the development of efficient computational screening methods. This would… Expand