Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
53 Publications
2020 | Journal Article | LibreCat-ID: 16277 | 
Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), Article 194103. https://doi.org/10.1063/5.0007045
LibreCat
| Files available
| DOI
| Download (ext.)
| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass, M., Schade, R., Kühne, T., & Plessl, C. (2020). A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–1140. https://doi.org/10.1109/SC41405.2020.00084
LibreCat
| DOI
| Download (ext.)
| arXiv
2020 | Journal Article | LibreCat-ID: 12878 |
Rengaraj, V., Lass, M., Plessl, C., & Kühne, T. (2020). Accurate Sampling with Noisy Forces from Approximate Computing. Computation, 8(2), Article 39. https://doi.org/10.3390/computation8020039
LibreCat
| DOI
| Download (ext.)
| arXiv
2019 | Journal Article | LibreCat-ID: 15738
Ohto, T., Dodia, M., Xu, J., Imoto, S., Tang, F., Zysk, F., … Nagata, Y. (2019). Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface. The Journal of Physical Chemistry Letters, 10, 4914–4919. https://doi.org/10.1021/acs.jpclett.9b01983
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 15739
Azadi, S., & Kühne, T. D. (2019). Unconventional phase III of high-pressure solid hydrogen. Physical Review B, 100, 155103–155105. https://doi.org/10.1103/physrevb.100.155103
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 15740
Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T. D., Becerril-Romero, I., … Izquierdo-Roca, V. (2019). Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C, 124, 1285–1291. https://doi.org/10.1021/acs.jpcc.9b08781
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 16320
Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., & Bauer, M. (2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A, 3575–3581. https://doi.org/10.1021/acs.jpca.9b00463
LibreCat
| DOI
2019 | Dissertation | LibreCat-ID: 16327
Müller, P. (2019). Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn. https://doi.org/10.17619/UNIPB/1-705
LibreCat
| DOI
| Download (ext.)
2019 | Journal Article | LibreCat-ID: 13211
Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin, H. A., Gunder, R., … Mirhosseini, H. (2019). Properties of Co-Evaporated RbInSe2 Thin Films. Physica Status Solidi (RRL)--Rapid Research Letters, 13(3), 1800564. https://doi.org/10.1002/pssr.201800564
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13225
Clark, T., Heske, J. J., & Kühne, T. (2019). Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem, 20(0), 1–6. https://doi.org/10.1002/cphc.201900839
LibreCat
| DOI