Bligaard T - Search Results

1

A Lattice Kinetic Monte Carlo Solver for First-Principles Microkinetic Trend Studies.

Hoffmann MJ, Bligaard T. Hoffmann MJ, et al. Among authors: bligaard t. J Chem Theory Comput. 2018 Mar 13;14(3):1583-1593. doi: 10.1021/acs.jctc.7b00683. Epub 2018 Feb 7. J Chem Theory Comput. 2018. PMID: 29357239

2

Bottom-Up Design of a Copper-Ruthenium Nanoparticulate Catalyst for Low-Temperature Ammonia Oxidation.

Chakraborty D, Damsgaard CD, Silva H, Conradsen C, Olsen JL, Carvalho HWP, Mutz B, Bligaard T, Hoffmann MJ, Grunwaldt JD, Studt F, Chorkendorff I. Chakraborty D, et al. Among authors: bligaard t. Angew Chem Int Ed Engl. 2017 Jul 17;56(30):8711-8715. doi: 10.1002/anie.201703468. Epub 2017 Jun 14. Angew Chem Int Ed Engl. 2017. PMID: 28510358

3

Catalysis-Hub.org, an open electronic structure database for surface reactions.

Winther KT, Hoffmann MJ, Boes JR, Mamun O, Bajdich M, Bligaard T. Winther KT, et al. Among authors: bligaard t. Sci Data. 2019 May 28;6(1):75. doi: 10.1038/s41597-019-0081-y. Sci Data. 2019. PMID: 31138816 Free PMC article.

4

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

Vojvodic A, Calle-Vallejo F, Guo W, Wang S, Toftelund A, Studt F, Martínez JI, Shen J, Man IC, Rossmeisl J, Bligaard T, Noørskov JK, Abild-Pedersen F. Vojvodic A, et al. Among authors: bligaard t. J Chem Phys. 2011 Jun 28;134(24):244509. doi: 10.1063/1.3602323. J Chem Phys. 2011. PMID: 21721645 Free article.

5

mBEEF: an accurate semi-local Bayesian error estimation density functional.

Wellendorff J, Lundgaard KT, Jacobsen KW, Bligaard T. Wellendorff J, et al. Among authors: bligaard t. J Chem Phys. 2014 Apr 14;140(14):144107. doi: 10.1063/1.4870397. J Chem Phys. 2014. PMID: 24735288

We present a general-purpose meta-generalized gradient approximation (MGGA) exchange-correlation functional generated within the Bayesian error estimation functional framework [J. Wellendorff, K. T. Lundgaard, A. Mogelhoj, V. Petzold, D. D. Landis, J. K. Norskov, T. …

We present a general-purpose meta-generalized gradient approximation (MGGA) exchange-correlation functional generated within the Bayesian er …

6

Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C(2+) Oxygenate Production.

Yang N, Medford AJ, Liu X, Studt F, Bligaard T, Bent SF, Nørskov JK. Yang N, et al. Among authors: bligaard t. J Am Chem Soc. 2016 Mar 23;138(11):3705-14. doi: 10.1021/jacs.5b12087. Epub 2016 Mar 9. J Am Chem Soc. 2016. PMID: 26958997

7

To address surface reaction network complexity using scaling relations machine learning and DFT calculations.

Ulissi ZW, Medford AJ, Bligaard T, Nørskov JK. Ulissi ZW, et al. Among authors: bligaard t. Nat Commun. 2017 Mar 6;8:14621. doi: 10.1038/ncomms14621. Nat Commun. 2017. PMID: 28262694 Free PMC article.

8

Machine learning with bond information for local structure optimizations in surface science.

Garijo Del Río E, Kaappa S, Garrido Torres JA, Bligaard T, Jacobsen KW. Garijo Del Río E, et al. Among authors: bligaard t. J Chem Phys. 2020 Dec 21;153(23):234116. doi: 10.1063/5.0033778. J Chem Phys. 2020. PMID: 33353332

9

Catalysis. Assessing the reliability of calculated catalytic ammonia synthesis rates.

Medford AJ, Wellendorff J, Vojvodic A, Studt F, Abild-Pedersen F, Jacobsen KW, Bligaard T, Nørskov JK. Medford AJ, et al. Among authors: bligaard t. Science. 2014 Jul 11;345(6193):197-200. doi: 10.1126/science.1253486. Science. 2014. PMID: 25013071

10

High-throughput calculations of catalytic properties of bimetallic alloy surfaces.

Mamun O, Winther KT, Boes JR, Bligaard T. Mamun O, et al. Among authors: bligaard t. Sci Data. 2019 May 28;6(1):76. doi: 10.1038/s41597-019-0080-z. Sci Data. 2019. PMID: 31138814 Free PMC article.

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