Reuter K - Search Results

1

Ab Initio-Based Modeling of Thermodynamic Cyclic Voltammograms: A Benchmark Study on Ag(100) in Bromide Solutions.

Bergmann N, Hörmann NG, Reuter K. Bergmann N, et al. Among authors: reuter k. J Chem Theory Comput. 2023 Dec 12;19(23):8815-8825. doi: 10.1021/acs.jctc.3c00957. Epub 2023 Dec 1. J Chem Theory Comput. 2023. PMID: 38038493 Free PMC article.

2

Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values.

Ghan S, Kunkel C, Reuter K, Oberhofer H. Ghan S, et al. Among authors: reuter k. J Chem Theory Comput. 2020 Dec 8;16(12):7431-7443. doi: 10.1021/acs.jctc.0c00887. Epub 2020 Nov 10. J Chem Theory Comput. 2020. PMID: 33170692

3

Thermodynamic Cyclic Voltammograms Based on Ab Initio Calculations: Ag(111) in Halide-Containing Solutions.

Hörmann NG, Reuter K. Hörmann NG, et al. Among authors: reuter k. J Chem Theory Comput. 2021 Mar 9;17(3):1782-1794. doi: 10.1021/acs.jctc.0c01166. Epub 2021 Feb 19. J Chem Theory Comput. 2021. PMID: 33606513 Free PMC article.

4

Thermodynamic cyclic voltammograms: peak positions and shapes.

Hörmann NG, Reuter K. Hörmann NG, et al. Among authors: reuter k. J Phys Condens Matter. 2021 May 26;33(26). doi: 10.1088/1361-648X/abf7a1. J Phys Condens Matter. 2021. PMID: 33848987

5

Static and dynamic water structures at interfaces: A case study with focus on Pt(111).

Dávila López AC, Eggert T, Reuter K, Hörmann NG. Dávila López AC, et al. Among authors: reuter k. J Chem Phys. 2021 Nov 21;155(19):194702. doi: 10.1063/5.0067106. J Chem Phys. 2021. PMID: 34800953

6

Implicit Solvation Methods for Catalysis at Electrified Interfaces.

Ringe S, Hörmann NG, Oberhofer H, Reuter K. Ringe S, et al. Among authors: reuter k. Chem Rev. 2022 Jun 22;122(12):10777-10820. doi: 10.1021/acs.chemrev.1c00675. Epub 2021 Dec 20. Chem Rev. 2022. PMID: 34928131 Free PMC article. Review.

7

Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes.

Filser J, Reuter K, Oberhofer H. Filser J, et al. Among authors: reuter k. J Chem Theory Comput. 2022 Jan 11;18(1):461-478. doi: 10.1021/acs.jctc.1c00834. Epub 2021 Dec 22. J Chem Theory Comput. 2022. PMID: 34935366

8

A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings.

Wengert S, Csányi G, Reuter K, Margraf JT. Wengert S, et al. Among authors: reuter k. J Chem Theory Comput. 2022 Jul 12;18(7):4586-4593. doi: 10.1021/acs.jctc.2c00343. Epub 2022 Jun 16. J Chem Theory Comput. 2022. PMID: 35709378 Free PMC article.

9

Electroreduction of CO₂ in a Non-aqueous Electrolyte-The Generic Role of Acetonitrile.

Mairegger T, Li H, Grießer C, Winkler D, Filser J, Hörmann NG, Reuter K, Kunze-Liebhäuser J. Mairegger T, et al. Among authors: reuter k. ACS Catal. 2023 Apr 13;13(9):5780-5786. doi: 10.1021/acscatal.3c00236. eCollection 2023 May 5. ACS Catal. 2023. PMID: 37180961 Free PMC article.

10

Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration.

Stocker S, Jung H, Csányi G, Goldsmith CF, Reuter K, Margraf JT. Stocker S, et al. Among authors: reuter k. J Chem Theory Comput. 2023 Oct 10;19(19):6796-6804. doi: 10.1021/acs.jctc.3c00541. Epub 2023 Sep 25. J Chem Theory Comput. 2023. PMID: 37747812 Free PMC article.

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