Scientific Publications



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


M. P. Bahlke, N. Mogos, J. Proppe*, C. Herrmann, "Exchange Spin Coupling from Gaussian Process Regression", J. Phys. Chem. A 2020, 124, 8708ChemRxiv 2020, DOI: 10.26434/chemrxiv.12589541.v3


P. Friederich, F. Häse, J. Proppe, A. Aspuru-Guzik, "Machine-learned potentials for next-generation matter simulations", Nat. Mater. 2020, 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. 2020, e26394


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

9 G. N. Simm, J. Proppe, M. Reiher, "Error Assessment of Computational Models in Chemistry", Chimia 2017, 71, 202; arXiv:1702.00867
8 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
7 J. Proppe, T. Husch, G. N. Simm, M. Reiher, "Uncertainty Quantification for Quantum Chemical Models of Complex Reaction Networks", Faraday Discuss. 2016, 195, 497
6 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
5 J. Proppe*, "An Extended Flory Distribution for Kinetically Controlled Step-Growth Polymerizations Perturbed by Intramolecular Reactions", Macromol. Theory Simul. 2015, 24, 500
4 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
3 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
 2 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. Ref. 21 in #5 of this list
1 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


  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),

data sets

  J. Proppe, M. Reiher, "MIS39. A Reference Data Set for Calibration of Mossbauer Isomer Shifts." (2017), J. Them. Theory Comput. 201713, 3297 (Supporting Information)

other scientific publications

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