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CP2K: an electronic structure and molecular dynamics software package - quickstep: efficient and accurate electronic structure calculations
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., … Hutter, J. (2020). CP2K: an electronic structure and molecular dynamics software package - quickstep: efficient and accurate electronic structure calculations. Journal of Chemical Physics, 152(19), 194103 (47 pp.). https://doi.org/10.1063/5.0007045
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., & Kühne, T. D. (2019). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 40(5), 712-716. https://doi.org/10.1002/jcc.25641