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Bayesian error estimation functionals

Publications
An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces. Colin F. Dickens, Joseph H Montoya, Ambarish R Kulkarni, Michal Bajdich, Jens K. Nørskov . Surface Science. 2019
Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single Atom Catalysts. Anjli M Patel, Stefan Ringe, Samira Siahrostami, Michal Bajdich, Jens K. Nørskov , Ambarish R Kulkarni. Journal of Physical Chemistry C. 2018
mBEEF-vdW: Robust fitting of error estimation density functionals. Keld T Lundgaard, Jess Wellendorff, Johannes Voss, Karsten W Jacobsen, Thomas Bligaard. Physical Review B. 2016
Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels. Thomas S. Jauho, Thomas Olsen, Thomas Bligaard, Kristian S. Thygesen. Physical Review B. 2015
Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol. Felix Studt, Irek Sharafutdinov, Frank Abild-Pedersen, Christian F. Elkjær, Jens S. Hummelshøj, Søren Dahl, Ib Chorkendorff, Jens K. Nørskov. Nature Chemistry. 2014
Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water. Michal Bajdich, Mónica García-Mota, Aleksandra Vojvodic, Jens K. Nørskov, Alexis T. Bell. Journal of the American Chemical Society. 2013
Selective Ultrafast Probing of Transient Hot Chemisorbed and Precursor States of CO on Ru(0001). Martin Beye, Toyli Anniyev, Ryan Coffee, Martina Dell’Angela, Alexander Föhlisch, Jürgen Gladh, Tetsuo Katayama, Sarp Kaya, Oleksiy Krupin, Andreas Møgelhøj, Anders Nilsson, Dennis Nordlund, Jens K. Nørskov, Henrik Öberg, Hirohito Ogasawara, Lars G. M. Pettersson, Wolfgang F. Schlotter, Jonas A. Sellberg, Florian Sorgenfrei, Joshua J. Turner, Martin Wolf, Wilfried Wurth, Henrik Öström. Physical Review Letters. 2013
Guest-host interactions of arenes in H-ZSM-5 and their impact on methanol-to-hydrocarbons deactivation processes. Rasmus Brogaard, Bert M. Weckhuysen, Jens K. Nørskov. Journal of Catalysis. 2013
Real-Time Observation of Surface Bond Breaking with an X-ray Laser. Martina Dell'Angela, Toyli Anniyev, Martin Beye, Ryan Coffee, Alexander Föhlisch, Jürgen Gladh, Tetsuo Katayam, Sarp Kaya, Oleksiy Krupin, Jerry LaRue, Andreas Møgelhøj, Dennis Nordlund, Jens K. Nørskov, Henrik Öberg, Hirohito Ogasawara, Henrik Öström, Lars G. M. Pettersson, Wolfgang F. Schlotter, Jonas A. Sellberg, Florian Sorgenfrei, Joshua J. Turner, Martin Wolf, Wilfried Wurth, Anders Nilsson. Science. 2013
CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional. Felix Studt, Frank Abild-Pedersen, Joel B. Varley, Jens K. Nørskov. Catalysis Letters. 2013
Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22. Rasmus Brogaard, Poul Georg Moses, Jens K. Nørskov. Catalysis Letters. 2012
Construction of New Electronic Density Functionals with Error Estimation Through Fitting. Vivian Petzold, Thomas Bligaard, Karsten W. Jacobsen. Topics in Catalysis. 2012
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation. Jess Wellendorff, Keld T. Lundgaard, Andreas Møgelhøj, Vivien Petzold, David D. Landis, Jens K. Nørskov, Thomas Bligaard, Karsten W. Jacobsen. Physical Review B. 2012
Solar hydrogen production with semiconductor metal oxides : new directions in experiment and theory. Álvaro Valdés, Jeremie Brillet, Michael Grätzel, Hildur Gudmundsdóttir, Heine A. Hansen, Hannes Jónsson, Peter Klüpfel, Geert-Jan Kroes, Florian Le Formal, Isabela C. Man, Rafael S. Martins, Jens K. Nørskov, Jan Rossmeisl, Kevin Sivula, Aleksandra Vojvodic, Michael Zäch. Physical Chemistry Chemical Physics. 2012
On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals. Jess Wellendorff, Thomas Bligaard. Topics in Catalysis. 2011
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like. Andreas Møgelhøj, André K. Kelkkanen, K. Thor Wikfeldt, Jakob Schiøtz, Jens Jørgen Mortensen, Lars G. M. Pettersson, Bengt I. Lundqvist, Karsten W. Jacobsen, Anders Nilsson, Jens K. Nørskov. The Journal of Physical Chemistry B. 2011