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The Journal of Physical Chemistry Letters|January 17, 2025
Mechanism of Fe(II) Chemisorption on Hematite(001) Revealed by Reactive Neural Network Potential Molecular DynamicsKit Joll, Philipp Schienbein, Kevin M Rosso, et al.The Journal of Physical Chemistry. B|March 2, 2026
Transition from Vehicular to Structural Ionic Transport in Electrified Alkali Aqueous SolutionsKit Joll, Philipp Schienbein, Kevin M Rosso, et al.Nature Communications|September 18, 2024
Machine learning the electric field response of condensed phase systems using perturbed neural network potentialsKit Joll, Philipp Schienbein, Kevin M Rosso, et al.The Journal of Physical Chemistry Letters|August 28, 2025
THz Pump Pulse-Driven Temporal Response of Liquid Water Probed by Machine-Learning-Accelerated Non-Equilibrium Molecular DynamicsKit Joll, Philipp SchienbeinPhysical Chemistry Chemical Physics : PCCP|June 15, 2022
Nanosecond solvation dynamics of the hematite/liquid water interface at hybrid DFT accuracy using committee neural network potentialsPhilipp Schienbein, Jochen BlumbergerChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|October 4, 2024
Data-Efficient Active Learning for Thermodynamic Integration: Acidity Constants of BiVO4 in WaterPhilipp Schienbein, Jochen BlumbergerProceedings of the National Academy of Sciences of the United States of America|January 4, 2014
Electron flow in multiheme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentialsMarian Breuer, Kevin M Rosso, Jochen BlumbergerBiophysical Journal|December 20, 2015
Flavin Binding to the Deca-heme Cytochrome MtrC: Insights from Computational Molecular SimulationMarian Breuer, Kevin M Rosso, Jochen BlumbergerJournal of the American Chemical Society|March 3, 2022
Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional TheoryChristian S Ahart, Kevin M Rosso, Jochen BlumbergerJournal of Chemical Theory and Computation|June 14, 2022
Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K PackageChristian S Ahart, Kevin M Rosso, Jochen BlumbergerPageof 31