Scientific Publications

PREPRINTS

21	J. Proppe, J. Kircher, "Transforming Predictions into Testable Hypotheses: The Case of Polar Organic Reactivity", ChemRxiv* 2021, DOI: 10.26434/chemrxiv.14102372
20	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

19	P. Friederich, F. Häse, J. Proppe, A. Aspuru-Guzik, "Machine-learned potentials for next-generation matter simulations", Nat. Mater. 2021, in press
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 2020, DOI: 10.26434/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