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23 Publications


2021 | Journal Article | LibreCat-ID: 23611
H.-G. Steinrück, “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, vol. 154, p. 174703, 2021, doi: 10.1063/5.0049591.
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2021 | Journal Article | LibreCat-ID: 33648
A. Ghasemi and T. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,” The Journal of Chemical Physics, vol. 154, no. 7, Art. no. 074107, 2021, doi: 10.1063/5.0037319.
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2020 | Journal Article | LibreCat-ID: 19501
B. Zhao and U. Manthe, “Non-adiabatic transitions in the reaction of fluorine with methane,” The Journal of Chemical Physics, 2020.
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2020 | Journal Article | LibreCat-ID: 17386
T. D. Kühne et al., “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, p. 194103, 2020.
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2020 | Journal Article | LibreCat-ID: 23618
H.-G. Steinrück, C. Cao, G. M. Veith, and M. F. Toney, “Toward quantifying capacity losses due to solid electrolyte interphase evolution in silicon thin film batteries,” The Journal of Chemical Physics, vol. 152, p. 084702, 2020, doi: 10.1063/1.5142643.
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2020 | Journal Article | LibreCat-ID: 16956
R. S. Chatwell and J. Vrabec, “Bulk viscosity of liquid noble gases,” The Journal of Chemical Physics, 2020.
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2020 | Journal Article | LibreCat-ID: 41028
M. A. Naumova et al., “Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum,” The Journal of Chemical Physics, vol. 152, no. 21, Art. no. 214301, 2020, doi: 10.1063/1.5138641.
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2019 | Journal Article | LibreCat-ID: 21944
F. Nüske, L. Boninsegna, and C. Clementi, “Coarse-graining molecular systems by spectral matching,” The Journal of Chemical Physics, 2019.
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2019 | Journal Article | LibreCat-ID: 16955
M. Heinen and J. Vrabec, “Evaporation sampled by stationary molecular dynamics simulation,” The Journal of Chemical Physics, 2019.
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2018 | Journal Article | LibreCat-ID: 21942
L. Boninsegna, F. Nüske, and C. Clementi, “Sparse learning of stochastic dynamical equations,” The Journal of Chemical Physics, 2018.
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2018 | Journal Article | LibreCat-ID: 21943
E. Hruska, J. R. Abella, F. Nüske, L. E. Kavraki, and C. Clementi, “Quantitative comparison of adaptive sampling methods for protein dynamics,” The Journal of Chemical Physics, 2018.
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2018 | Journal Article | LibreCat-ID: 41834
M. Hansch, B. Hämisch, R. Schweins, S. Prévost, and K. Huber, “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, vol. 148, no. 1, Art. no. 014901, 2018, doi: 10.1063/1.5006618.
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2018 | Journal Article | LibreCat-ID: 41832
A. Urbanski et al., “Polyacrylates in the presence of an extraordinary monovalent cation—Solution behavior and metal nanoparticle formation,” The Journal of Chemical Physics, vol. 149, no. 16, Art. no. 163318, 2018, doi: 10.1063/1.5028182.
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2018 | Journal Article | LibreCat-ID: 41833
M. Hansch, H. P. Kaub, S. Deck, N. Carl, and K. Huber, “Reaction enthalpy from the binding of multivalent cations to anionic polyelectrolytes in dilute solutions,” The Journal of Chemical Physics, vol. 148, no. 11, Art. no. 114906, 2018, doi: 10.1063/1.5019877.
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2017 | Journal Article | LibreCat-ID: 21938
F. Nüske, H. Wu, J.-H. Prinz, C. Wehmeyer, C. Clementi, and F. Noé, “Markov state models from short non-equilibrium simulations—Analysis and correction of estimation bias,” The Journal of Chemical Physics, 2017.
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2017 | Journal Article | LibreCat-ID: 21939
H. Wu, F. Nüske, F. Paul, S. Klus, P. Koltai, and F. Noé, “Variational Koopman models: Slow collective variables and molecular kinetics from short off-equilibrium simulations,” The Journal of Chemical Physics, 2017.
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2016 | Journal Article | LibreCat-ID: 21937
F. Nüske, R. Schneider, F. Vitalini, and F. Noé, “Variational tensor approach for approximating the rare-event kinetics of macromolecular systems,” The Journal of Chemical Physics, 2016.
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2014 | Journal Article | LibreCat-ID: 10035
Y. Li, S. Sanna, and W. G. Schmidt, “Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model,” The Journal of Chemical Physics, 2014.
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2007 | Journal Article | LibreCat-ID: 42000
G. Goerigk, K. 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,” The Journal of Chemical Physics, vol. 127, no. 15, Art. no. 154908, 2007, doi: 10.1063/1.2787008.
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2005 | Journal Article | LibreCat-ID: 42015
T. Kramer, R. Schweins, and K. Huber, “Small-angle neutron scattering of dilute polystyrene chains at the protein limit of a colloid-polymer mixture,” The Journal of Chemical Physics, vol. 123, no. 1, Art. no. 014903, 2005, doi: 10.1063/1.1946751.
LibreCat | DOI
 

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