Steinrück, Hans-Georg. “Modeling Cyclic Voltammetry during Solid Electrolyte Interphase Formation: Baseline Scenario of a Dynamically Evolving Tunneling Barrier Resulting from a Homogeneous Single-Phase Insulating Film.”https://doi.org/10.1063/5.0049591__The Journal of Chemical Physics 154 (2021): 174703.https://doi.org/10.1063/5.0049591 .

Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.”https://doi.org/10.1063/5.0037319__The Journal of Chemical Physics 154, no. 7 (2021).https://doi.org/10.1063/5.0037319 .

Zhao, Bin, and Uwe Manthe. “Non-Adiabatic Transitions in the Reaction of Fluorine with Methane.”https://doi.org/10.1063/5.0013852__The Journal of Chemical Physics, 2020.https://doi.org/10.1063/5.0013852 .

Kühne, Thomas D., Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CK: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.”https://doi.org/10.1063/5.0007045__The Journal of Chemical Physics 152, no. 19 (2020): 194103.https://doi.org/10.1063/5.0007045 .

Steinrück, Hans-Georg, Chuntian Cao, Gabriel M. Veith, and Michael F. Toney. “Toward Quantifying Capacity Losses Due to Solid Electrolyte Interphase Evolution in Silicon Thin Film Batteries.”https://doi.org/10.1063/1.5142643__The Journal of Chemical Physics 152 (2020): 084702.https://doi.org/10.1063/1.5142643 .

Chatwell, René Spencer, and Jadran Vrabec. “Bulk Viscosity of Liquid Noble Gases.”https://doi.org/10.1063/1.5142364__The Journal of Chemical Physics, 2020.https://doi.org/10.1063/1.5142364 .

Naumova, Maria A., Aleksandr Kalinko, Joanne W. L. Wong, Sol Alvarez Gutierrez, Jie Meng, Mingli Liang, Mohamed Abdellah, et al. “Exploring the Light-Induced Dynamics in Solvated Metallogrid Complexes with Femtosecond Pulses across the Electromagnetic Spectrum.”https://doi.org/10.1063/1.5138641__The Journal of Chemical Physics 152, no. 21 (2020).https://doi.org/10.1063/1.5138641 .

Nüske, Feliks, Lorenzo Boninsegna, and Cecilia Clementi. “Coarse-Graining Molecular Systems by Spectral Matching.”https://doi.org/10.1063/1.5100131__The Journal of Chemical Physics, 2019.https://doi.org/10.1063/1.5100131 .

Heinen, Matthias, and Jadran Vrabec. “Evaporation Sampled by Stationary Molecular Dynamics Simulation.”https://doi.org/10.1063/1.5111759__The Journal of Chemical Physics, 2019.https://doi.org/10.1063/1.5111759 .

Boninsegna, Lorenzo, Feliks Nüske, and Cecilia Clementi. “Sparse Learning of Stochastic Dynamical Equations.”https://doi.org/10.1063/1.5018409__The Journal of Chemical Physics, 2018.https://doi.org/10.1063/1.5018409 .

Hruska, Eugen, Jayvee R. Abella, Feliks Nüske, Lydia E. Kavraki, and Cecilia Clementi. “Quantitative Comparison of Adaptive Sampling Methods for Protein Dynamics.”https://doi.org/10.1063/1.5053582__The Journal of Chemical Physics, 2018.https://doi.org/10.1063/1.5053582 .

Hansch, Markus, Benjamin Hämisch, Ralf Schweins, Sylvain Prévost, and Klaus Huber. “Liquid-Liquid Phase Separation in Dilute Solutions of Poly(Styrene Sulfonate) with Multivalent Cations: Phase Diagrams, Chain Morphology, and Impact of Temperature.”https://doi.org/10.1063/1.5006618__The Journal of Chemical Physics 148, no. 1 (2018).https://doi.org/10.1063/1.5006618 .

Urbanski, Anna, Markus Hansch, Carlos G. Lopez, Ralf Schweins, Yvonne Hertle, Thomas Hellweg, Frank Polzer, and Klaus Huber. “Polyacrylates in the Presence of an Extraordinary Monovalent Cation—Solution Behavior and Metal Nanoparticle Formation.”https://doi.org/10.1063/1.5028182__The Journal of Chemical Physics 149, no. 16 (2018).https://doi.org/10.1063/1.5028182 .

Hansch, Markus, Hans Peter Kaub, Sascha Deck, Nico Carl, and Klaus Huber. “Reaction Enthalpy from the Binding of Multivalent Cations to Anionic Polyelectrolytes in Dilute Solutions.”https://doi.org/10.1063/1.5019877__The Journal of Chemical Physics 148, no. 11 (2018).https://doi.org/10.1063/1.5019877 .

Nüske, Feliks, Hao Wu, Jan-Hendrik Prinz, Christoph Wehmeyer, Cecilia Clementi, and Frank Noé. “Markov State Models from Short Non-Equilibrium Simulations—Analysis and Correction of Estimation Bias.”https://doi.org/10.1063/1.4976518__The Journal of Chemical Physics, 2017.https://doi.org/10.1063/1.4976518 .

Wu, Hao, Feliks Nüske, Fabian Paul, Stefan Klus, Péter Koltai, and Frank Noé. “Variational Koopman Models: Slow Collective Variables and Molecular Kinetics from Short off-Equilibrium Simulations.”https://doi.org/10.1063/1.4979344__The Journal of Chemical Physics, 2017.https://doi.org/10.1063/1.4979344 .

Nüske, Feliks, Reinhold Schneider, Francesca Vitalini, and Frank Noé. “Variational Tensor Approach for Approximating the Rare-Event Kinetics of Macromolecular Systems.”https://doi.org/10.1063/1.4940774__The Journal of Chemical Physics, 2016.https://doi.org/10.1063/1.4940774 .

Li, Yanlu, Simone Sanna, and Wolf Gero Schmidt. “Modeling Intrinsic Defects in LiNbO3 within the Slater-Janak Transition State Model.”https://doi.org/10.1063/1.4883737__The Journal of Chemical Physics, 2014.https://doi.org/10.1063/1.4883737 .

Goerigk, G., Klaus Huber, and R. Schweins. “Probing the Extent of the Sr2+ Ion Condensation to Anionic Polyacrylate Coils: A Quantitative Anomalous Small-Angle x-Ray Scattering Study.”https://doi.org/10.1063/1.2787008__The Journal of Chemical Physics 127, no. 15 (2007).https://doi.org/10.1063/1.2787008 .

Kramer, Thomas, Ralf Schweins, and Klaus Huber. “Small-Angle Neutron Scattering of Dilute Polystyrene Chains at the Protein Limit of a Colloid-Polymer Mixture.”https://doi.org/10.1063/1.1946751__The Journal of Chemical Physics 123, no. 1 (2005).https://doi.org/10.1063/1.1946751 .