Steinrück, H.-G. (2021). Modeling cyclic voltammetry during solid electrolyte interphase formation: Baseline scenario of a dynamically evolving tunneling barrier resulting from a homogeneous single-phase insulating film. The Journal of Chemical Physics, 154, 174703.https://doi.org/10.1063/5.0049591 

Ghasemi, A., &; Kühne, T. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics, 154(7), Article 074107.https://doi.org/10.1063/5.0037319 

Zhao, B., &; Manthe, U. (2020). Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of Chemical Physics.https://doi.org/10.1063/5.0013852 

Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F.,https://doi.org/10.1063/5.0007045__al.,https://doi.org/10.1063/5.0007045__et. (2020). CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), 194103.https://doi.org/10.1063/5.0007045 

Steinrück, H.-G., Cao, C., Veith, G. M., &; Toney, M. F. (2020). Toward quantifying capacity losses due to solid electrolyte interphase evolution in silicon thin film batteries. The Journal of Chemical Physics, 152, 084702.https://doi.org/10.1063/1.5142643 

Chatwell, R. S., &; Vrabec, J. (2020). Bulk viscosity of liquid noble gases. The Journal of Chemical Physics.https://doi.org/10.1063/1.5142364 

Naumova, M. A., Kalinko, A., Wong, J. W. L., Alvarez Gutierrez, S., Meng, J., Liang, M., Abdellah, M., Geng, H., Lin, W., Kubicek, K., Biednov, M., Lima, F., Galler, A., Zalden, P., Checchia, S., Mante, P.-A., Zimara, J., Schwarzer, D., Demeshko, S.,https://doi.org/10.1063/1.5138641__Canton, S. E. (2020). Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum. The Journal of Chemical Physics, 152(21), Article 214301.https://doi.org/10.1063/1.5138641 

Nüske, F., Boninsegna, L., &; Clementi, C. (2019). Coarse-graining molecular systems by spectral matching. The Journal of Chemical Physics.https://doi.org/10.1063/1.5100131 

Heinen, M., &; Vrabec, J. (2019). Evaporation sampled by stationary molecular dynamics simulation. The Journal of Chemical Physics.https://doi.org/10.1063/1.5111759 

Boninsegna, L., Nüske, F., &; Clementi, C. (2018). Sparse learning of stochastic dynamical equations. The Journal of Chemical Physics.https://doi.org/10.1063/1.5018409