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23 Publications


2021 | Journal Article | LibreCat-ID: 23611
Steinrück, H.-G. (2021). 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, 154, 174703. https://doi.org/10.1063/5.0049591
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2021 | Journal Article | LibreCat-ID: 33648
Ghasemi, A., & Kühne, T. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics, 154(7), Article 074107. https://doi.org/10.1063/5.0037319
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2020 | Journal Article | LibreCat-ID: 19501
Zhao, B., & Manthe, U. (2020). Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of Chemical Physics. https://doi.org/10.1063/5.0013852
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17386
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., … al., et. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), 194103. https://doi.org/10.1063/5.0007045
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2020 | Journal Article | LibreCat-ID: 23618
Steinrück, H.-G., Cao, C., Veith, G. M., & Toney, M. F. (2020). Toward quantifying capacity losses due to solid electrolyte interphase evolution in silicon thin film batteries. The Journal of Chemical Physics, 152, 084702. https://doi.org/10.1063/1.5142643
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 16956
Chatwell, R. S., & Vrabec, J. (2020). Bulk viscosity of liquid noble gases. The Journal of Chemical Physics. https://doi.org/10.1063/1.5142364
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2020 | Journal Article | LibreCat-ID: 41028
Naumova, M. A., Kalinko, A., Wong, J. W. L., Alvarez Gutierrez, S., Meng, J., Liang, M., Abdellah, M., Geng, H., Lin, W., Kubicek, K., Biednov, M., Lima, F., Galler, A., Zalden, P., Checchia, S., Mante, P.-A., Zimara, J., Schwarzer, D., Demeshko, S., … Canton, S. E. (2020). Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum. The Journal of Chemical Physics, 152(21), Article 214301. https://doi.org/10.1063/1.5138641
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2019 | Journal Article | LibreCat-ID: 21944
Nüske, F., Boninsegna, L., & Clementi, C. (2019). Coarse-graining molecular systems by spectral matching. The Journal of Chemical Physics. https://doi.org/10.1063/1.5100131
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 16955
Heinen, M., & Vrabec, J. (2019). Evaporation sampled by stationary molecular dynamics simulation. The Journal of Chemical Physics. https://doi.org/10.1063/1.5111759
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 21942
Boninsegna, L., Nüske, F., & Clementi, C. (2018). Sparse learning of stochastic dynamical equations. The Journal of Chemical Physics. https://doi.org/10.1063/1.5018409
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 21943
Hruska, E., Abella, J. R., Nüske, F., Kavraki, L. E., & Clementi, C. (2018). Quantitative comparison of adaptive sampling methods for protein dynamics. The Journal of Chemical Physics. https://doi.org/10.1063/1.5053582
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 41834
Hansch, M., Hämisch, B., Schweins, R., Prévost, S., & Huber, K. (2018). 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, 148(1), Article 014901. https://doi.org/10.1063/1.5006618
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 41832
Urbanski, A., Hansch, M., Lopez, C. G., Schweins, R., Hertle, Y., Hellweg, T., Polzer, F., & Huber, K. (2018). Polyacrylates in the presence of an extraordinary monovalent cation—Solution behavior and metal nanoparticle formation. The Journal of Chemical Physics, 149(16), Article 163318. https://doi.org/10.1063/1.5028182
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 41833
Hansch, M., Kaub, H. P., Deck, S., Carl, N., & Huber, K. (2018). Reaction enthalpy from the binding of multivalent cations to anionic polyelectrolytes in dilute solutions. The Journal of Chemical Physics, 148(11), Article 114906. https://doi.org/10.1063/1.5019877
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2017 | Journal Article | LibreCat-ID: 21938
Nüske, F., Wu, H., Prinz, J.-H., Wehmeyer, C., Clementi, C., & Noé, F. (2017). Markov state models from short non-equilibrium simulations—Analysis and correction of estimation bias. The Journal of Chemical Physics. https://doi.org/10.1063/1.4976518
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2017 | Journal Article | LibreCat-ID: 21939
Wu, H., Nüske, F., Paul, F., Klus, S., Koltai, P., & Noé, F. (2017). Variational Koopman models: Slow collective variables and molecular kinetics from short off-equilibrium simulations. The Journal of Chemical Physics. https://doi.org/10.1063/1.4979344
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2016 | Journal Article | LibreCat-ID: 21937
Nüske, F., Schneider, R., Vitalini, F., & Noé, F. (2016). Variational tensor approach for approximating the rare-event kinetics of macromolecular systems. The Journal of Chemical Physics. https://doi.org/10.1063/1.4940774
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 10035
Li, Y., Sanna, S., & Schmidt, W. G. (2014). Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model. The Journal of Chemical Physics. https://doi.org/10.1063/1.4883737
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2007 | Journal Article | LibreCat-ID: 42000
Goerigk, G., Huber, K., & Schweins, R. (2007). 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, 127(15), Article 154908. https://doi.org/10.1063/1.2787008
LibreCat | DOI
 

2005 | Journal Article | LibreCat-ID: 42015
Kramer, T., Schweins, R., & Huber, K. (2005). Small-angle neutron scattering of dilute polystyrene chains at the protein limit of a colloid-polymer mixture. The Journal of Chemical Physics, 123(1), Article 014903. https://doi.org/10.1063/1.1946751
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