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Protein Science : a Publication of the Protein Society|January 24, 2004
Solvent-amino acid interaction energies in three-dimensional-lattice Monte Carlo simulations of a model 27-mer protein: Folding thermodynamics and kineticsKai Leonhard, John M Prausnitz, Clayton J RadkeThe Journal of Physical Chemistry. B|March 14, 2017
Prediction of Chain Propagation Rate Constants of Polymerization Reactions in Aqueous NIPAM/BIS and VCL/BIS SystemsLeif C Kröger, Wassja A Kopp, Kai LeonhardACS Omega|August 29, 2019
Pressure-Dependent Rate Constant Predictions Utilizing the Inverse Laplace Transform: A Victim of Deficient Input DataDzmitry S Firaha, Malte Döntgen, Benjamin Berkels, et al.The Journal of Physical Chemistry. A|April 28, 2020
Prediction of Solvation Free Energies of Ionic Solutes in Neutral SolventsLeif C Kröger, Simon Müller, Irina Smirnova, et al.The Journal of Physical Chemistry. B|October 27, 2017
Development and Application of a Coarse-Grained Model for PNIPAM by Iterative Boltzmann Inversion and Its Combination with Lattice Boltzmann HydrodynamicsVitalie Boţan, Vincent D Ustach, Kai Leonhard, et al.Journal of Cheminformatics|August 9, 2025
Multi-fidelity graph neural networks for predicting toluene/water partition coefficientsThomas Nevolianis, Jan G Rittig, Alexander Mitsos, et al.Journal of Chemical Theory and Computation|July 29, 2017
Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics SimulationsLeif C Kröger, Wassja A Kopp, Malte Döntgen, et al.The Journal of Physical Chemistry. A|July 5, 2013
Hydrogen abstraction from n-butyl formate by H˙ and HO₂˙Wassja A Kopp, Raymond T Langer, Malte Döntgen, et al.ACS Omega|February 18, 2020
Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum EffectsFelix Schmalz, Wassja A Kopp, Leif C Kröger, et al.The Journal of Physical Chemistry. A|March 23, 2023
Influence of Oxygen Atoms and Ring Strain on the Low-Temperature Oxidation Pathways of 1,3-DioxolaneIndu Sekhar Roy, Malte Döntgen, Can Huang, et al.Pageof 5