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Publications

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals. Surface Science, Jess Wellendorff, Trent L. Silbaugh, Delfina Garcia-Pintos, Jens K. Nørskov, Thomas Bligaard, Felix Studt, Charles T. Campbell. (2015)
Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels. Physical Review B, Thomas S. Jauho, Thomas Olsen, Thomas Bligaard, Kristian S. Thygesen. (2015)
From the Sabatier Principle to a Predictive Theory of Transition Metal Heterogeneous Catalysis. Journal of Cataysis, Andrew J. Medford, Aleksandra Vojvodic, Johannes Voss, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard, Anders Nilsson, Jens K. Nørskov. (2015)
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends. Catalysis Letters, Andrew J. Medford, Chuan Shi, Max J. Hoffmann, Adam C. Lausche, Sean R. Fitzgibbon, Thomas Bligaard, Jens K. Nørskov. (2015)
Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution. Electrochimica Acta, Rasmus K.B. Karlsson, Heine A. Hansen, Thomas Bligaard, Ann Cornell, Lars G.M. Pettersson. (2014)
Nickel-silver alloy electrocatalysts for hydrogen evolution and oxidation in an alkaline electrolyte. Physical Chemistry Chemical Physics, Maureen H. Tang, Christopher Hahn, Aidan J. Klobuchar, Jia Wei Desmond Ng, Jess Wellendorff, Thomas Bligaard, Thomas F. Jaramillo. (2014)
Assessing the reliability of calculated catalytic ammonia synthesis rates. Science, Andrew J. Medford, Jess Wellendorff, Aleksandra Vojvodic, Felix Studt, Frank Abild-Pedersen, Karsten W. Jacobsen, Thomas Bligaard, Jens K. Nørskov. (2014)
Exploring the limits: A low-pressure, low-temperature Haber-Bosch process. Chemical Physics Letters, Aleksandra Vojvodic, Andrew James Medford, Felix Studt, Frank Abild-Pedersen, Tuhin Suvra Khan, Thomas Bligaard, Jens K. Nørskov. (2014)
mBEEF: An accurate semi-local Bayesian error estimation density functional. The Journal of Chemical Physics, Jess Wellendorff, Keld T. Lundgaard, Karsten W. Jacobsen, Thomas Bligaard. (2014)
The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study. Catalysis Letters, Vladimir Tripković, Isotta Cerri, Thomas Bligaard, Jan Rossmeisl. (2014)
On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets. Topics in Catalysis, Hanne Falsig, Juan Shen, Tuhin Suvra Khan, Wei Guo, Glenn Jones, Søren Dahl, Thomas Bligaard. (2014)
Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts. Topics in Catalysis, Steen Lysgaard, David D. Landis, Thomas Bligaard, Tejs Vegge. (2014)
In silico search for novel methane steam reforming catalysts. New Journal of Physics, Yue Xu, Adam C Lausche, Shengguang Wang, Tuhin S Khan, Frank Abild-Pedersen, Felix Studt, Jens K Nørskov, Thomas Bligaard. (2013)
On the effect of coverage-dependent adsorbate-adsorbate interactions for CO methanation on transition metal surfaces. Journal of Catalysis, Adam C. Lausche, Andrew J. Medford, Tuhin S. Khan, Yue Xu, Thomas Bligaard, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt . (2013)
DFT based study of transition metal nano-clusters for electrochemical NH 3 production. Physical Chemistry Chemical Physics, Jakob G. Howalt, Thomas Bligaard, Jan Rossmeisl, Tejs Vegge. (2013)
Platinum redispersion on metal oxides in low temperature fuel cells. Physical Chemistry Chemical Physics, Vladimir Tripković, Isotta Cerri, Tetsuo Nagami, Thomas Bligaard, Jan Rossmeisl. (2013)
The Catalyst Genome. Angewandte Chemie International Edition, Jens K. Nørskov, Thomas Bligaard. (2013)
The Computational Materials Repository. Computing in Science & Engineering, David D. Landis, Jens S. Hummelshøj, Svetlozar Nestorov, Jeff Greeley, Marcin Dułak, Thomas Bligaard, Jens K. Nørskov, Karsten W. Jacobsen. (2012)
Volcano Relations for Oxidation of Hydrogen Halides over Rutile Oxide Surfaces. ChemCatChem, Anja Toftelund, Isabela C. Man, Heine A. Hansen, Frank Abild-Pedersen, Thomas Bligaard, Jan Rossmeisl, Felix Studt. (2012)
The energies of formation and mobilities of Cu surface species on Cu and ZnO in methanol and water gas shift atmospheres studied by DFT. Journal of Catalysis, Dominik Bjørn Rasmussen, Ton V.W. Janssens, Burcin Temel, Thomas Bligaard, Berit Hinnemann, Stig Helveg, Jens Sehested. (2012)