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.
LibreCat: /record/23611
DOI: 10.1063/5.0049591

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

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

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.
LibreCat: /record/17386
DOI: 10.1063/5.0007045

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.
LibreCat: /record/23618
DOI: 10.1063/1.5142643

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

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).
LibreCat: /record/41028
DOI: 10.1063/1.5138641

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

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

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

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).
LibreCat: /record/21943
DOI: 10.1063/1.5053582

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).
LibreCat: /record/41834
DOI: 10.1063/1.5006618

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).
LibreCat: /record/41832
DOI: 10.1063/1.5028182

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).
LibreCat: /record/41833
DOI: 10.1063/1.5019877

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).
LibreCat: /record/21938
DOI: 10.1063/1.4976518

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).
LibreCat: /record/21939
DOI: 10.1063/1.4979344

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).
LibreCat: /record/21937
DOI: 10.1063/1.4940774

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).
LibreCat: /record/10035
DOI: 10.1063/1.4883737

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

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