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Jonny Proppe, PhD - Publications

Affiliations: 
2022- Institute of Physical and Theoretical Chemistry TU Braunschweig, Braunschweig, Niedersachsen, Germany 
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13 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Tinzl M, Diedrich JV, Mittl PRE, Clémancey M, Reiher M, Proppe J, Latour JM, Hilvert D. Myoglobin-Catalyzed Azide Reduction Proceeds via an Anionic Metal Amide Intermediate. Journal of the American Chemical Society. 146: 1957-1966. PMID 38264790 DOI: 10.1021/jacs.3c09279  0.445
2023 Deffner M, Weise MP, Zhang H, Mücke M, Proppe J, Franco I, Herrmann C. Learning Conductance: Gaussian Process Regression for Molecular Electronics. Journal of Chemical Theory and Computation. PMID 36692968 DOI: 10.1021/acs.jctc.2c00648  0.567
2020 Bahlke MP, Mogos N, Proppe J, Herrmann C. Exchange Spin Coupling from Gaussian Process Regression. The Journal of Physical Chemistry. A. PMID 32961058 DOI: 10.1021/acs.jpca.0c05983  0.56
2019 Proppe J, Gugler S, Reiher M. Gaussian Process-Based Refinement of Dispersion Corrections. Journal of Chemical Theory and Computation. PMID 31603673 DOI: 10.1021/Acs.Jctc.9B00627  0.431
2019 Proppe J, Reiher M. Mechanism Deduction from Noisy Chemical Reaction Networks. Journal of Chemical Theory and Computation. 15: 357-370. PMID 30507200 DOI: 10.1021/Acs.Jctc.8B00310  0.498
2018 Weymuth T, Proppe J, Reiher M. Statistical Analysis of Semiclassical Dispersion Corrections. Journal of Chemical Theory and Computation. PMID 29613785 DOI: 10.1021/Acs.Jctc.8B00078  0.469
2017 Proppe J, Reiher M. Reliable estimation of prediction uncertainty for physico-chemical property models. Journal of Chemical Theory and Computation. PMID 28581746 DOI: 10.1021/Acs.Jctc.7B00235  0.491
2017 Simm GN, Proppe J, Reiher M. Error Assessment of Computational Models in Chemistry. Chimia. 71: 202-208. PMID 28446337 DOI: 10.2533/Chimia.2017.202  0.44
2016 Angulo G, Astumian RD, Beniwal V, Bolhuis PG, Dellago C, Ellis J, Ensing B, Glowacki DR, Hammes-Schiffer S, Kästner J, Lelièvre T, Makri N, Manolopoulos D, Menzl G, Miller TF, ... ... Proppe J, et al. New methods: general discussion. Faraday Discussions. PMID 27929586 DOI: 10.1039/C6Fd90075E  0.37
2016 Proppe J, Husch T, Simm GN, Reiher M. Uncertainty quantification for quantum chemical models of complex reaction networks. Faraday Discussions. 195: 497-520. PMID 27730243 DOI: 10.1039/C6Fd00144K  0.487
2015 Bergeler M, Simm GN, Proppe J, Reiher M. Heuristics-Guided Exploration of Reaction Mechanisms. Journal of Chemical Theory and Computation. 11: 5712-22. PMID 26642988 DOI: 10.1021/Acs.Jctc.5B00866  0.463
2015 Proppe J, Herrmann C. Communication through molecular bridges: different bridge orbital trends result in common property trends. Journal of Computational Chemistry. 36: 201-9. PMID 25382464 DOI: 10.1002/Jcc.23781  0.55
2014 Jahnke AC, Proppe J, Spulber M, Palivan CG, Herrmann C, Wenger OS. Charge delocalization in an organic mixed valent bithiophene is greater than in a structurally analogous biselenophene. The Journal of Physical Chemistry. A. 118: 11293-303. PMID 25393481 DOI: 10.1021/Jp5082164  0.551
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