| Heuristics-guided exploration of reaction mechanisms M Bergeler, GN Simm, J Proppe, M Reiher Journal of chemical theory and computation 11 (12), 5712-5722, 2015 | 80 | 2015 |
| Uncertainty quantification for quantum chemical models of complex reaction networks J Proppe, T Husch, GN Simm, M Reiher Faraday Discussions 195, 497-520, 2016 | 42 | 2016 |
| Capture and characterization of a reactive haem–carbenoid complex in an artificial metalloenzyme T Hayashi, M Tinzl, T Mori, U Krengel, J Proppe, J Soetbeer, D Klose, ... Nature Catalysis 1 (8), 578-584, 2018 | 29 | 2018 |
| Reliable estimation of prediction uncertainty for physicochemical property models J Proppe, M Reiher Journal of chemical theory and computation 13 (7), 3297-3317, 2017 | 21 | 2017 |
| Statistical Analysis of Semiclassical Dispersion Corrections T Weymuth, J Proppe, M Reiher www.arxiv.org/abs/1801.08580, 2018 | 16 | 2018 |
| Error assessment of computational models in chemistry GN Simm, J Proppe, M Reiher CHIMIA International Journal for Chemistry 71 (4), 202-208, 2017 | 16 | 2017 |
| Communication through molecular bridges: Different bridge orbital trends result in common property trends J Proppe, C Herrmann Journal of computational chemistry 36 (4), 201-209, 2015 | 16 | 2015 |
| Charge delocalization in an organic mixed valent bithiophene is greater than in a structurally analogous biselenophene AC Jahnke, J Proppe, M Spulber, CG Palivan, C Herrmann, OS Wenger The Journal of Physical Chemistry A 118 (47), 11293-11303, 2014 | 13 | 2014 |
| Mechanism deduction from noisy chemical reaction networks J Proppe, M Reiher Journal of chemical theory and computation 15 (1), 357-370, 2018 | 11 | 2018 |
| Graphite nanoplatelet/pyromellitic dianhydride melt modified PPC composites: Preparation and characterization C Barreto, J Proppe, S Fredriksen, E Hansen, RW Rychwalski Polymer 54 (14), 3574-3585, 2013 | 11 | 2013 |
| Gaussian Process-Based Refinement of Dispersion Corrections J Proppe, S Gugler, M Reiher Journal of chemical theory and computation 15 (11), 6046-6060, 2019 | 3 | 2019 |
| reBoot: A Program for Statistical Calibration of Property Models J Proppe, M Reiher www.reiher.ethz.ch/software/reboot.html, 2017 | 3 | 2017 |
| New methods: general discussion G Angulo, RD Astumian, V Beniwal, PG Bolhuis, C Dellago, J Ellis, ... Faraday discussions 195, 521-556, 2016 | 2 | 2016 |
| An Extended Flory Distribution for Kinetically Controlled Step‐Growth Polymerizations Perturbed by Intramolecular Reactions J Proppe Macromolecular Theory and Simulations 24 (5), 500-512, 2015 | 1 | 2015 |
| Virtual error bars for property predictions in computational inorganic spectroscopy J Proppe, M Reiher ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | | 2018 |
| Computational Systems Chemistry with Rigorous Uncertainty Quantification J Proppe ETH Zurich, 2018 | | 2018 |
| Mossbauer spectroscopy: Predictive property models from experimental design and statistical learning J Proppe, M Reiher ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
| A Refined Flory Distribution for Step-Growth Polymerizations Comprising Cyclic Molecules [retracted; cf. Ref. 21 in Macromol. Theory Simul. 24 (2015) 500] J Proppe, G Luinstra Macromolecular Theory and Simulations 22 (9), DOI: 10.1002/mats.201300117, 2013 | | 2013 |
| Computational Systems Chemistry with Rigorous Uncertainty Quantification J Proppe | | |
| TOWARDS A RELIABLE PROTOCOL FOR COMPUTATIONAL 57FE MÖSSBAUER SPECTROSCOPY J Proppe, M Reiher | | |
Markus ReiherProfessor of Theoretical Chemistry, ETH ZurichBestätigte E-Mail-Adresse bei phys.chem.ethz.ch
