Scientific Publications



J. Proppe*, J. Kircher, "Transforming Predictions into Testable Hypotheses: The Case of Polar Organic Reactivity", ChemRxiv 2021, DOI: 10.26434/chemrxiv.14102372


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",  ChemRxiv 2020, DOI: 10.26434/chemrxiv.13388753

Peer-Reviewed Articles


P. Friederich, F. Häse, J. Proppe, A. Aspuru-Guzik, "Machine-learned potentials for next-generation matter simulations", Nat. Mater. 2021, in press


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. 2021121, e26394


M. P. Bahlke, N. Mogos, J. Proppe*, C. Herrmann, "Exchange Spin Coupling from Gaussian Process Regression", J. Phys. Chem. A 2020124, 8708ChemRxiv 2020, DOI: 10.26434/chemrxiv.12589541.v3


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.2019.00161arXiv:1910.05835


J. Proppe*, S. Gugler, M. Reiher, "Gaussian Process-Based Refinement of Dispersion Corrections", J. Chem. Theory Comput. 201915, 6046arXiv:1906.09342


J. Proppe, M. Reiher, "Mechanism Deduction from Noisy Chemical Reaction Networks", J. Chem. Theory Comput. 2019, 15, 357arXiv:1803.09346


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. 20181, 578


T. Weymuth, J. Proppe, M. Reiher, "Statistical Analysis of Semiclassical Dispersion Corrections", J. Chem. Theory Comput. 2018, 14, 2480arXiv:1801.08580


J. Proppe, M. Reiher, "Reliable Estimation of Prediction Uncertainty for Physicochemical Property Models", J. Them. Theory Comput. 2017, 13, 3297arXiv: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 2014118, 11293
 3 J. Proppe, G. A. Luinstra, "A Refined Flory Distribution for Step-Growth Polymerizations Comprising Cyclic Molecules", Macromol. Theory Simul. 201322, DOI:10.1002/mats.201300117retracted by G. A. Luinstracf. 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 201354, 3574


 1 Computational Systems Chemistry with Rigorous Uncertainty Quantification (2018), ETH Zürich, Switzerland (with distinction: IBM Research prize 2020)


  T. Weymuth, J. Proppe, M. Reiher, "BootD3. Uncertainty Measures for Semiclassical D3 Dispersion Corrections" (2018),
  J. Proppe, M. Reiher, "reBoot. A Program for Statistical Calibration of Property Models" (2017),

other scientific publications

  J. Proppe, "Highlight on 'The Parameter Uncertainty Inflation Fallacy' by Pascal Pernot" (2017), Computational Chemistry Highlights