Submatrix and GPU-accelerated implementation of density matrix tight-binding
A. Katbashev, R. Schade, M. Laß, M. Müller, S. Grimme, A. Hansen, T. Kühne, The Journal of Chemical Physics 163 (2025).

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

Artificial neural networks for the kinetic energy functional of non-interacting fermions
A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).

Non-adiabatic transitions in the reaction of fluorine with methane
B. Zhao, U. Manthe, The Journal of Chemical Physics (2020).

CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann,  et al., The Journal of Chemical Physics 152 (2020) 194103.

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

Bulk viscosity of liquid noble gases
R.S. Chatwell, J. Vrabec, The Journal of Chemical Physics (2020).

Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum
M.A. Naumova, A. Kalinko, J.W.L. Wong, S. Alvarez Gutierrez, J. Meng, M. Liang, M. Abdellah, H. Geng, W. Lin, K. Kubicek, M. Biednov, F. Lima, A. Galler, P. Zalden, S. Checchia, P.-A. Mante, J. Zimara, D. Schwarzer, S. Demeshko, V. Murzin, D. Gosztola, M. Jarenmark, J. Zhang, M. Bauer, M.L. Lawson Daku, D. Khakhulin, W. Gawelda, C. Bressler, F. Meyer, K. Zheng, S.E. Canton, The Journal of Chemical Physics 152 (2020).

Coarse-graining molecular systems by spectral matching
F. Nüske, L. Boninsegna, C. Clementi, The Journal of Chemical Physics (2019).

Evaporation sampled by stationary molecular dynamics simulation
M. Heinen, J. Vrabec, The Journal of Chemical Physics (2019).

Sparse learning of stochastic dynamical equations
L. Boninsegna, F. Nüske, C. Clementi, The Journal of Chemical Physics (2018).

Quantitative comparison of adaptive sampling methods for protein dynamics
E. Hruska, J.R. Abella, F. Nüske, L.E. Kavraki, C. Clementi, The Journal of Chemical Physics (2018).

Liquid-liquid phase separation in dilute solutions of poly(styrene sulfonate) with multivalent cations: Phase diagrams, chain morphology, and impact of temperature
M. Hansch, B. Hämisch, R. Schweins, S. Prévost, K. Huber, The Journal of Chemical Physics 148 (2018).

Polyacrylates in the presence of an extraordinary monovalent cation—Solution behavior and metal nanoparticle formation
A. Urbanski, M. Hansch, C.G. Lopez, R. Schweins, Y. Hertle, T. Hellweg, F. Polzer, K. Huber, The Journal of Chemical Physics 149 (2018).

Reaction enthalpy from the binding of multivalent cations to anionic polyelectrolytes in dilute solutions
M. Hansch, H.P. Kaub, S. Deck, N. Carl, K. Huber, The Journal of Chemical Physics 148 (2018).

Markov state models from short non-equilibrium simulations—Analysis and correction of estimation bias
F. Nüske, H. Wu, J.-H. Prinz, C. Wehmeyer, C. Clementi, F. Noé, The Journal of Chemical Physics (2017).

Variational Koopman models: Slow collective variables and molecular kinetics from short off-equilibrium simulations
H. Wu, F. Nüske, F. Paul, S. Klus, P. Koltai, F. Noé, The Journal of Chemical Physics (2017).

Variational tensor approach for approximating the rare-event kinetics of macromolecular systems
F. Nüske, R. Schneider, F. Vitalini, F. Noé, The Journal of Chemical Physics (2016).

Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model
Y. Li, S. Sanna, W.G. Schmidt, The Journal of Chemical Physics (2014).

Quantitative description of interactions between linear organic chromophores
J.-C. Denis, S. Schumacher, I. Galbraith, The Journal of Chemical Physics 137 (2012).