Reuter K - Search Results

1

Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes.

Plaisance CP, van Santen RA, Reuter K. Plaisance CP, et al. Among authors: reuter k. J Chem Theory Comput. 2017 Aug 8;13(8):3561-3574. doi: 10.1021/acs.jctc.7b00362. Epub 2017 Jul 18. J Chem Theory Comput. 2017. PMID: 28657733

2

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.

Berger D, Logsdail AJ, Oberhofer H, Farrow MR, Catlow CR, Sherwood P, Sokol AA, Blum V, Reuter K. Berger D, et al. Among authors: reuter k. J Chem Phys. 2014 Jul 14;141(2):024105. doi: 10.1063/1.4885816. J Chem Phys. 2014. PMID: 25027997

3

Quantum chemistry of the oxygen evolution reaction on cobalt(ii,iii) oxide - implications for designing the optimal catalyst.

Plaisance CP, Reuter K, van Santen RA. Plaisance CP, et al. Among authors: reuter k. Faraday Discuss. 2016 Jul 4;188:199-226. doi: 10.1039/c5fd00213c. Faraday Discuss. 2016. PMID: 27108887

4

Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT.

Ringe S, Oberhofer H, Hille C, Matera S, Reuter K. Ringe S, et al. Among authors: reuter k. J Chem Theory Comput. 2016 Aug 9;12(8):4052-66. doi: 10.1021/acs.jctc.6b00435. Epub 2016 Jul 8. J Chem Theory Comput. 2016. PMID: 27323006

5

Perspective: On the active site model in computational catalyst screening.

Reuter K, Plaisance CP, Oberhofer H, Andersen M. Reuter K, et al. J Chem Phys. 2017 Jan 28;146(4):040901. doi: 10.1063/1.4974931. J Chem Phys. 2017. PMID: 28147553

6

Efficient Implicit Solvation Method for Full Potential DFT.

Sinstein M, Scheurer C, Matera S, Blum V, Reuter K, Oberhofer H. Sinstein M, et al. Among authors: reuter k. J Chem Theory Comput. 2017 Nov 14;13(11):5582-5603. doi: 10.1021/acs.jctc.7b00297. Epub 2017 Oct 13. J Chem Theory Comput. 2017. PMID: 28910530

7

Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo.

Andersen M, Plaisance CP, Reuter K. Andersen M, et al. Among authors: reuter k. J Chem Phys. 2017 Oct 21;147(15):152705. doi: 10.1063/1.4989511. J Chem Phys. 2017. PMID: 29055323

8

Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach.

Döpking S, Plaisance CP, Strobusch D, Reuter K, Scheurer C, Matera S. Döpking S, et al. Among authors: reuter k. J Chem Phys. 2018 Jan 21;148(3):034102. doi: 10.1063/1.5004770. J Chem Phys. 2018. PMID: 29352783

9

Lewis-Brønsted Acid Pairs in Ga/H-ZSM-5 To Catalyze Dehydrogenation of Light Alkanes.

Schreiber MW, Plaisance CP, Baumgärtl M, Reuter K, Jentys A, Bermejo-Deval R, Lercher JA. Schreiber MW, et al. Among authors: reuter k. J Am Chem Soc. 2018 Apr 11;140(14):4849-4859. doi: 10.1021/jacs.7b12901. Epub 2018 Mar 12. J Am Chem Soc. 2018. PMID: 29488757

10

Intricacies of DFT+U, Not Only in a Numeric Atom Centered Orbital Framework.

Kick M, Reuter K, Oberhofer H. Kick M, et al. Among authors: reuter k. J Chem Theory Comput. 2019 Mar 12;15(3):1705-1718. doi: 10.1021/acs.jctc.8b01211. Epub 2019 Feb 20. J Chem Theory Comput. 2019. PMID: 30735386

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