Scientific Publications

UNDER PEER-REVIEW

18 

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

Peer-Reviewed Articles

17

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

16

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, DOI: 10.1002/qua.26394

15

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

14

J. Proppe*, S. Gugler, M. Reiher, "Gaussian Process-Based Refinement of Dispersion Corrections", J. Chem. Theory Comput. 2019, 15, 6046; arXiv:1906.09342

13

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

12

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

11

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

10

J. Proppe, M. Reiher, "Reliable Estimation of Prediction Uncertainty for Physicochemical Property Models", J. Them. Theory Comput. 2017, 13, 3297; arXiv: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 2014, 118, 11293
 2 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. 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 2013, 54, 3574

Dissertation

  Computational Systems Chemistry with Rigorous Uncertainty Quantification (2018), ETH Zürich, Switzerland — This work was awarded the IBM Research Forschungspreis 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

data sets

  J. Proppe, M. Reiher, "MIS39. A Reference Data Set for Calibration of Mossbauer Isomer Shifts." (2017), J. Them. Theory Comput. 2017, 13, 3297 (Supporting Information)

other scientific publications

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