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