Publications
PREPRINTS
| 22 |
J. Proppe*, J. Kircher, "Transforming Predictions into Testable Hypotheses: The Case of Polar Organic Reactivity", ChemRxiv 2021, DOI: 10.26434/chemrxiv.14102372 |
Peer-Reviewed Articles
| 21 |
P. Friederich, F. Häse, J. Proppe, A. Aspuru-Guzik, "Machine-learned potentials for next-generation matter simulations", Nat. Mater. 2021, 20, 750 |
| 20 |
M. Dörr, M. M. Hielscher, J. Proppe, S. R. Waldvogel, "Electrosynthetic Screening and Modern Optimization Strategies for Electrosynthesis of Highly Value-added Products", ChemElectroChem 2021, 8, DOI: 10.1002/celc.202100318 |
| 19 |
J. Uranga, L. Hasecke, J. Proppe, J. Fingerhut, R. A. Mata, "Theoretical Studies of the Acid–Base Equilibria in a Model Active Site of the Human 20S Proteasome", J. Chem. Inf. Model 2021, 61, 1942; chemrxiv.13388753 |
| 18 |
C. Gallenkamp, U. I. Kramm, J. Proppe, V. Krewald, "Calibration of Computational Mössbauer Spectroscopy to Unravel Active Sites in FeNC-Catalysts for the Oxygen Reduction Reaction", Int. J. Quantum Chem. 2021, 121, e26394 |
| 17 |
M. P. Bahlke, N. Mogos, J. Proppe*, C. Herrmann, "Exchange Spin Coupling from Gaussian Process Regression", J. Phys. Chem. A 2020, 124, 8708; chemrxiv.12589541.v3 |
| 16 |
C. A. Choquette-Choo, D. Sheldon, J. Proppe, J. Alphonso-Gibbs, H. Gupta, "A Multi-Label, Dual-Output Deep Neural Network for Automated Bug Triaging", 18th International Conference on Machine Learning Applications (ICMLA) 2019, DOI: 10.1109/ICMLA.2019.00161; arXiv:1910.05835 |
| 15 |
J. Proppe*, S. Gugler, M. Reiher, "Gaussian Process-Based Refinement of Dispersion Corrections", J. Chem. Theory Comput. 2019, 15, 6046; arXiv:1906.09342 |
| 14 |
J. Proppe, M. Reiher, "Mechanism Deduction from Noisy Chemical Reaction Networks", J. Chem. Theory Comput. 2019, 15, 357; arXiv:1803.09346 |
| 13 |
T. Hayashi, M. Tinzl, T. Mori, U. Krengel, J. Proppe, J. Soetbeer, D. Klose, G. Jeschke, M. Reiher, D. Hilvert, "Capture and Characterization of a Reactive Haem–Carbenoid Complex in an Artificial Metalloenzyme", Nat. Catal. 2018, 1, 578 |
| 12 |
T. Weymuth, J. Proppe, M. Reiher, "Statistical Analysis of Semiclassical Dispersion Corrections", J. Chem. Theory Comput. 2018, 14, 2480; arXiv:1801.08580 |
| 11 |
J. Proppe, M. Reiher, "Reliable Estimation of Prediction Uncertainty for Physicochemical Property Models", J. Them. Theory Comput. 2017, 13, 3297; arXiv:1703.01685 |
| 10 | G. N. Simm, J. Proppe, M. Reiher, "Error Assessment of Computational Models in Chemistry", Chimia 2017, 71, 202; arXiv:1702.00867 |
| 9 | G. Angulo, R. D. Astumian, V. Beniwal, P. G. Bolhuis, C. Dellago, J. Ellis, B. Ensing, D. R. Glowacki, S. Hammes-Schiffer, J. Kästner, T. Lelièvre, N. Makri, D. Manolopoulos, G. Menzl, T. F. Miller, A. Mulholland, E. A. Oprzeska-Zingrebe, M. Parrinello, E. Pollak, J. Proppe, M. Reiher, J. Richardson, P. R. Chowdhury, E. Sanz, C. Schütte, D. Shalashilin, R. Szabla, S. Taraphder, A. Tiwari, E. Vanden-Eijnden, A. Vijaykumar, K. Zinovjev, "New Methods: General Discussion", Faraday Discuss. 2016, 195, 521 |
| 8 | J. Proppe, T. Husch, G. N. Simm, M. Reiher, "Uncertainty Quantification for Quantum Chemical Models of Complex Reaction Networks", Faraday Discuss. 2016, 195, 497 |
| 7 | M. Bergeler, G. N. Simm, J. Proppe, M. Reiher, "Heuristics-Guided Exploration of Reaction Mechanisms", J. Chem. Theory Comput. 2015, 11, 5712; arXiv:1509.03120 |
| 6 | J. Proppe*, "An Extended Flory Distribution for Kinetically Controlled Step-Growth Polymerizations Perturbed by Intramolecular Reactions", Macromol. Theory Simul. 2015, 24, 500 |
| 5 | J. Proppe, C. Herrmann, "Communication through Molecular Bridges: Different Bridge Orbital Trends Result in Common Property Trends", J. Comput. Chem. 2015, 36, 201; front-cover image |
| 4 | A. C. Jahnke, J. Proppe, M. Spulber, C. G. Palivan, C. Herrmann, O. S. Wenger, "Charge Delocalization in an Organic Mixed Valent Bithiophene is Greater than in a Structurally Analogous Biselenophene", J. Phys. Chem. A 2014, 118, 11293 |
| 3 | J. Proppe, G. A. Luinstra, "A Refined Flory Distribution for Step-Growth Polymerizations Comprising Cyclic Molecules", Macromol. Theory Simul. 2013, 22, DOI:10.1002/mats.201300117; retracted by G. A. Luinstra; cf. Footnote 21 in Ref. 6 of this list |
| 2 | C. Barreto, J. Proppe, S. Frederiksen, E. Hansen, R. W. Rychwalski, "Graphite Nanoplatelet/Pyromellitic Dianhydride Melt Modified PPC Composites: Preparation and Characterization", Polymer 2013, 54, 3574 |
Dissertation
| 1 | Computational Systems Chemistry with Rigorous Uncertainty Quantification (2018), ETH Zürich, Switzerland (with distinction: IBM Research prize 2020) |
software
| T. Weymuth, J. Proppe, M. Reiher, "BootD3. Uncertainty Measures for Semiclassical D3 Dispersion Corrections" (2018), http://www.reiher.ethz.ch/software/bootd3.html | |
| J. Proppe, M. Reiher, "reBoot. A Program for Statistical Calibration of Property Models" (2017), http://www.reiher.ethz.ch/software/reboot.html |
other scientific publications
| J. Proppe, "Highlight on 'The Parameter Uncertainty Inflation Fallacy' by Pascal Pernot" (2017), Computational Chemistry Highlights |