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The Journal of Physical Chemistry. A|December 19, 2023
Quantitative Structure-Reactivity Relationships for Synthesis Planning: The Benzhydrylium CaseMaike Eckhoff, Johannes V Diedrich, Maike Mücke, et al.Nature Materials|May 28, 2021
Machine-learned potentials for next-generation matter simulationsPascal Friederich, Florian Häse, Jonny Proppe, et al.Faraday Discussions|October 13, 2016
Uncertainty quantification for quantum chemical models of complex reaction networksJonny Proppe, Tamara Husch, Gregor N Simm, et al.Journal of Chemical Theory and Computation|December 9, 2015
Heuristics-Guided Exploration of Reaction MechanismsMaike Bergeler, Gregor N Simm, Jonny Proppe, et al.The Journal of Physical Chemistry. A|September 22, 2020
Exchange Spin Coupling from Gaussian Process RegressionMarc Philipp Bahlke, Natnael Mogos, Jonny Proppe, et al.Organic & Biomolecular Chemistry|July 16, 2025
Revisiting Mayr's reactivity database: expansion, sensitivity analysis, and uncertainty quantificationMoritz K-E Wolff, Armin R Ofial, Jonny ProppeJournal of Chemical Information and Modeling|March 15, 2021
Theoretical Studies of the Acid-Base Equilibria in a Model Active Site of the Human 20S ProteasomeJon Uranga, Lukas Hasecke, Jonny Proppe, et al.Chemical Reviews|March 4, 2026
Uncertainty Quantification for In Silico ChemistryTom Frömbgen, Elizaveta Surzhikova, Jürgen Dölz, et al.Journal of Chemical Theory and Computation|January 24, 2023
Learning Conductance: Gaussian Process Regression for Molecular ElectronicsMichael Deffner, Marc Philipp Weise, Haitao Zhang, et al.The Journal of Physical Chemistry. A|November 14, 2014
Charge delocalization in an organic mixed valent bithiophene is greater than in a structurally analogous biselenopheneAnn Christin Jahnke, Jonny Proppe, Mariana Spulber, et al.Pageof 3