Steinrück H-G. 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. 2021;154:174703. doi:10.1063/5.0049591
LibreCat: /record/23611
DOI: 10.1063/5.0049591

Ghasemi A, Kühne T. Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7). doi:10.1063/5.0037319
LibreCat: /record/33648
DOI: 10.1063/5.0037319

Zhao B, Manthe U. Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of Chemical Physics. 2020. doi:10.1063/5.0013852
LibreCat: /record/19501
DOI: 10.1063/5.0013852

Kühne TD, Iannuzzi M, Del Ben M, et al. CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19):194103. doi:10.1063/5.0007045
LibreCat: /record/17386
DOI: 10.1063/5.0007045

Steinrück H-G, Cao C, Veith GM, Toney MF. Toward quantifying capacity losses due to solid electrolyte interphase evolution in silicon thin film batteries. The Journal of Chemical Physics. 2020;152:084702. doi:10.1063/1.5142643
LibreCat: /record/23618
DOI: 10.1063/1.5142643

Chatwell RS, Vrabec J. Bulk viscosity of liquid noble gases. The Journal of Chemical Physics. 2020. doi:10.1063/1.5142364
LibreCat: /record/16956
DOI: 10.1063/1.5142364

Naumova MA, Kalinko A, Wong JWL, et al. Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum. The Journal of Chemical Physics. 2020;152(21). doi:10.1063/1.5138641
LibreCat: /record/41028
DOI: 10.1063/1.5138641

Nüske F, Boninsegna L, Clementi C. Coarse-graining molecular systems by spectral matching. The Journal of Chemical Physics. 2019. doi:10.1063/1.5100131
LibreCat: /record/21944
DOI: 10.1063/1.5100131

Heinen M, Vrabec J. Evaporation sampled by stationary molecular dynamics simulation. The Journal of Chemical Physics. 2019. doi:10.1063/1.5111759
LibreCat: /record/16955
DOI: 10.1063/1.5111759

Boninsegna L, Nüske F, Clementi C. Sparse learning of stochastic dynamical equations. The Journal of Chemical Physics. 2018. doi:10.1063/1.5018409
LibreCat: /record/21942
DOI: 10.1063/1.5018409

Hruska E, Abella JR, Nüske F, Kavraki LE, Clementi C. Quantitative comparison of adaptive sampling methods for protein dynamics. The Journal of Chemical Physics. 2018. doi:10.1063/1.5053582
LibreCat: /record/21943
DOI: 10.1063/1.5053582

Hansch M, Hämisch B, Schweins R, Prévost S, Huber K. Liquid-liquid phase separation in dilute solutions of poly(styrene sulfonate) with multivalent cations: Phase diagrams, chain morphology, and impact of temperature. The Journal of Chemical Physics. 2018;148(1). doi:10.1063/1.5006618
LibreCat: /record/41834
DOI: 10.1063/1.5006618

Urbanski A, Hansch M, Lopez CG, et al. Polyacrylates in the presence of an extraordinary monovalent cation—Solution behavior and metal nanoparticle formation. The Journal of Chemical Physics. 2018;149(16). doi:10.1063/1.5028182
LibreCat: /record/41832
DOI: 10.1063/1.5028182

Hansch M, Kaub HP, Deck S, Carl N, Huber K. Reaction enthalpy from the binding of multivalent cations to anionic polyelectrolytes in dilute solutions. The Journal of Chemical Physics. 2018;148(11). doi:10.1063/1.5019877
LibreCat: /record/41833
DOI: 10.1063/1.5019877

Nüske F, Wu H, Prinz J-H, Wehmeyer C, Clementi C, Noé F. Markov state models from short non-equilibrium simulations—Analysis and correction of estimation bias. The Journal of Chemical Physics. 2017. doi:10.1063/1.4976518
LibreCat: /record/21938
DOI: 10.1063/1.4976518

Wu H, Nüske F, Paul F, Klus S, Koltai P, Noé F. Variational Koopman models: Slow collective variables and molecular kinetics from short off-equilibrium simulations. The Journal of Chemical Physics. 2017. doi:10.1063/1.4979344
LibreCat: /record/21939
DOI: 10.1063/1.4979344

Nüske F, Schneider R, Vitalini F, Noé F. Variational tensor approach for approximating the rare-event kinetics of macromolecular systems. The Journal of Chemical Physics. 2016. doi:10.1063/1.4940774
LibreCat: /record/21937
DOI: 10.1063/1.4940774

Li Y, Sanna S, Schmidt WG. Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model. The Journal of Chemical Physics. 2014. doi:10.1063/1.4883737
LibreCat: /record/10035
DOI: 10.1063/1.4883737

Goerigk G, Huber K, Schweins R. Probing the extent of the Sr2+ ion condensation to anionic polyacrylate coils: A quantitative anomalous small-angle x-ray scattering study. The Journal of Chemical Physics. 2007;127(15). doi:10.1063/1.2787008
LibreCat: /record/42000
DOI: 10.1063/1.2787008

Kramer T, Schweins R, Huber K. Small-angle neutron scattering of dilute polystyrene chains at the protein limit of a colloid-polymer mixture. The Journal of Chemical Physics. 2005;123(1). doi:10.1063/1.1946751
LibreCat: /record/42015
DOI: 10.1063/1.1946751