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23 Publications
2021 | Journal Article | LibreCat-ID: 23611
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
| DOI
2021 | Journal Article | LibreCat-ID: 33648
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
| DOI
2020 | Journal Article | LibreCat-ID: 19501
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
| DOI
2020 | Journal Article | LibreCat-ID: 17386
Kühne TD, Iannuzzi M, Del Ben M, et al. CP2K: 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
| DOI
2020 | Journal Article | LibreCat-ID: 23618
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
| DOI
2020 | Journal Article | LibreCat-ID: 16956
Chatwell RS, Vrabec J. Bulk viscosity of liquid noble gases. The Journal of Chemical Physics. 2020. doi:10.1063/1.5142364
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 41028
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
| DOI
2019 | Journal Article | LibreCat-ID: 21944
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
| DOI
2019 | Journal Article | LibreCat-ID: 16955
Heinen M, Vrabec J. Evaporation sampled by stationary molecular dynamics simulation. The Journal of Chemical Physics. 2019. doi:10.1063/1.5111759
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 21942
Boninsegna L, Nüske F, Clementi C. Sparse learning of stochastic dynamical equations. The Journal of Chemical Physics. 2018. doi:10.1063/1.5018409
LibreCat
| DOI