Publications

MCML: combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation. Journal of Computational Chemistry, Kris Brown, Yasheng Maimaiti, Kai Trepte, Thomas Bligaard, Johannes Voss. (2021)
Theory-Aided Discovery of Metallic Catalysts for Selective Propane Dehydrogenation to Propylene. ACS Catalysis, Tao Wang, Xinjiang Cui, Kirsten T Winther, Frank Abild-Pedersen, Thomas Bligaard, Jens K Nørskov. (2021)
A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts. npj Computational Materials, Osman Mamun, Kirsten T. Winther, Jacob R. Boes, Thomas Bligaard. (2020)
Autonomous intelligent agents for accelerated materials discovery. Chemical Science, Joseph H. Montoya, Kirsten T. Winther, Raul A. Flores, Thomas Bligaard, Jens S. Hummelsøj, Muratahan Aykol. (2020)
Active Learning Accelerated Discovery of Stable Iridium-oxide Polymorphs for the Oxygen Evolution Reaction. Journal of Chemistry of Materials, Raul A. Flores, Christopher Paolucci, Kirsten T. Winther, Ankit Jain, Jose Antonio Garrido Torres, Muratahan Aykol, Joseph H. Montoya, Jens K. Nørskov, Michal Bajdich, Thomas Bligaard. (2020)
The Materials Research Platform: Defining the Requirements from User Stories. Matter, M. Aykol, J. S. Hummelshøj, A. Anapolsky, K. Aoyagi, M. Z. Bazant, T. Bligaard, R. D. Braatz, S. Broderick, D. Cogswell, J. Dagdelen, W. Drisdell, E. Garcia, K. Garikipati, V. Gavini, W. E. Gent, L. Giordano, C. P. Gomez, R. Gomez-Bombarelli, C. Balaji Gopal, J. M. Gregoire, J. C. Grossman, P. Herring, L. Hung, T. F. Jaramillo, L. King, H.-K. Kwon, R. Maekawa, A. M. Minor, J. H. Montoya, T. Mueller, C. Ophus, K. Rajan, R. Ramprasad, B. Rohr, D. Schweigert, Y. Shao-Horn, Y. Suga, S. K. Suram, V. Viswanathan, J. F. Whitacre, A. P. Willard, O. Wodo, C. Wolverton, B. D. Storey. (2019)
Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset. Physical Review B, Shaama Mallikarjun Sharada, Rasmus K. B. Karlsson, Yasheng Maimaiti, Johannes Voss, Thomas Bligaard. (2019)
High-throughput calculations of catalytic properties of bimetallic alloy surfaces. Scientific Data , Osman Mamun, Kirsten T. Winther, Jacob R. Boes, Thomas Bligaard. (2019)
Catalysis-Hub.org, an open electronic structure database for surface reactions. Nature Scientific Data, Kirsten T. Winther, Max J. Hoffmann, Jacob R. Boes, Osman Mamun, Michal Bajdich, Thomas Bligaard. (2019)
Machine Learning for Computational Heterogeneous Catalysis. ChemCatChem, Philomena Schlexer Lamoureux, Kirsten Winther, Jose Antonio Garrido Torres , Verena Streibel, Meng Zhao, Michal Bajdich, Frank Abild-Pedersen, Thomas Bligaard. (2019)
Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model. Physical Review Letters, José A. Garrido Torres, Paul C. Jennings, Martin H. Hansen, Jacob R. Boes, Thomas Bligaard. (2019)
Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation. Journal of Physical Chemistry A, Jacob R. Boes, Osman Mamun, Kirsten T. Winther, Thomas Bligaard. (2019)
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces. The Journal of Physical Chemistry C, Shaama Mallikarjun Sharada, Thomas Bligaard, Alan C. Luntz, Geert-Jan Kroes, Jens K. Nørskov. (2017)
mBEEF-vdW: Robust fitting of error estimation density functionals. Physical Review B, Keld T Lundgaard, Jess Wellendorff, Johannes Voss, Karsten W Jacobsen, Thomas Bligaard. (2016)
Framework for Scalable Adsorbate–Adsorbate Interaction Models. The Journal of Physical Chemistry C, Max J. Hoffmann, Andrew Medford, Thomas Bligaard. (2016)
Virtual Special Issue on Catalysis at the U.S. Department of Energy’s National Laboratories. ACS Catalysis, Marek Pruski, Aaron D. Sadow, Igor I. Slowing, Christopher L. Marshall, Peter Stair, Jose Rodriguez, Alex Harris, Gabor A. Somorjai , Juergen Biener , Christopher Matranga , Congjun Wang, Joshua A. Schaidle , Daniel A. Ruddy, Gregg T. Beckham, Todd Deutsch, Shaun M. Alia , Chaitanya Narula, Steve Overbury, Todd Toops, R. Morris Bullock, Charles H. F. Peden, Yong Wang, Mark D. Allendorf, Jens Nørskov , Thomas Bligaard. (2016)
Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities. ACS Catalysis, Thomas Bligaard, R. Morris Bullock, Charles T. Campbell, Jingguang G. Chen, Bruce C. Gates, Raymond J. Gorteg, Christopher W. Jones, William D. Jones, John R. Kitchin, Susannah L. Scott. (2016)
Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production. Journal of the American Chemical Society, Nuoya Yang, Andrew J. Medford, Xinyan Liu, Felix Studt, Thomas Bligaard, Stacey F. Bent, Jens K. Nørskov. (2016)
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)