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Faraday Discussions|October 13, 2016
Uncertainty quantification for quantum chemical models of complex reaction networksJonny Proppe, Tamara Husch, Gregor N Simm, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|March 26, 2011
Identifying protein β-turns with vibrational Raman optical activityThomas Weymuth, Christoph R Jacob, Markus ReiherThe Journal of Physical Chemistry. B|July 30, 2010
A local-mode model for understanding the dependence of the extended amide III vibrations on protein secondary structureThomas Weymuth, Christoph R Jacob, Markus ReiherJournal of Chemical Theory and Computation|November 21, 2015
New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density FunctionalsThomas Weymuth, Erik P A Couzijn, Peter Chen, et al.The Journal of Chemical Physics|February 8, 2023
Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with SparrowFrancesco Bosia, Peikun Zheng, Alain Vaucher, et al.Digital Discovery|June 14, 2023
Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planningAlessandra Toniato, Jan P Unsleber, Alain C Vaucher, et al.Journal of the American Chemical Society|January 24, 2024
Myoglobin-Catalyzed Azide Reduction Proceeds via an Anionic Metal Amide IntermediateMatthias Tinzl, Johannes V Diedrich, Peer R E Mittl, et al.Journal of Chemical Information and Modeling|February 7, 2025
Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and BeyondKerrin Janssen, Jonny ProppePhysical Chemistry Chemical Physics : PCCP|January 6, 2023
The computational road to reactivity scalesMaike Vahl, Jonny ProppeJournal of Computational Chemistry|November 11, 2014
Communication through molecular bridges: different bridge orbital trends result in common property trendsJonny Proppe, Carmen HerrmannPageof 27