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.,https://doi.org/10.1063/5.0007045__Hutter, J. (2020). CK: 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: /record/16277
DOI: 10.1063/5.0007045
arXiv: 2003.03868

Lass, M., Schade, R., Kühne, T., &; Plessl, C. (2020). A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CK. Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–1140.https://doi.org/10.1109/SC41405.2020.00084 
LibreCat: /record/16898
DOI: 10.1109/SC41405.2020.00084
arXiv: 2004.10811

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: /record/12878
DOI: 10.3390/computation8020039
arXiv: 1907.08497

Ohto, T., Dodia, M., Xu, J., Imoto, S., Tang, F., Zysk, F.,https://doi.org/10.1021/acs.jpclett.9b01983__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: /record/15738
DOI: 10.1021/acs.jpclett.9b01983

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: /record/15739
DOI: 10.1103/physrevb.100.155103

Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T. D., Becerril-Romero, I.,https://doi.org/10.1021/acs.jpcc.9b08781__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: /record/15740
DOI: 10.1021/acs.jpcc.9b08781

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 Cu2 Complexes. The Journal of Physical Chemistry A, 3575–3581.https://doi.org/10.1021/acs.jpca.9b00463 
LibreCat: /record/16320
DOI: 10.1021/acs.jpca.9b00463

Müller, P. (2019).   Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müllerf; [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: /record/16327
DOI: 10.17619/UNIPB/1-705

Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin, H. A., Gunder, R.,https://doi.org/10.1002/pssr.201800564__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: /record/13211
DOI: 10.1002/pssr.201800564

Clark, T., Heske, J. J., &; Kühne, T. (2019). Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in O and O. ChemPhysChem, 20(0), 1–6.https://doi.org/10.1002/cphc.201900839 
LibreCat: /record/13225
DOI: 10.1002/cphc.201900839

Kaliannan, N. K., Henao Aristizabal, A., Wiebeler, H., Zysk, F., Ohto, T., Nagata, Y., &; D. Kühne, T. (2019). Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface. Molecular Physics, 0(0), 1–10.https://doi.org/10.1080/00268976.2019.1620358 
LibreCat: /record/13232
DOI: 10.1080/00268976.2019.1620358

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 Cu2 Complexes. The Journal of Physical Chemistry A, 123(16), 3575–3581.https://doi.org/10.1021/acs.jpca.9b00463 
LibreCat: /record/13233
DOI: 10.1021/acs.jpca.9b00463

Walczak, R., Savateev, A., Heske, J. J., Tarakina, N. V., Sahoo, S., Epping, J. D.,https://doi.org/10.1039/C9SE00486F__Oschatz, M. (2019). Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels.https://doi.org/10.1039/C9SE00486F 
LibreCat: /record/13236
DOI: 10.1039/C9SE00486F

Elgabarty, H., Kaliannan, N. K., &; Kühne, T. D. (2019). Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports, 9, 10002.https://doi.org/10.1038/s41598-019-46449-5 
LibreCat: /record/13237
DOI: 10.1038/s41598-019-46449-5

Chugh, M., Kühne,https://doi.org/10.1021/acsami.9b02158__Thomas D., &; Mirhosseini, H. (2019). Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials &; Interfaces, 11(16), 1482114829.https://doi.org/10.1021/acsami.9b02158 
LibreCat: /record/13230
DOI: 10.1021/acsami.9b02158

Richters, D., Lass, M., Walther, A., Plessl, C., &; Kühne, T. (2019). A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics, 25(2), 564–585.https://doi.org/10.4208/cicp.OA-2018-0053 
LibreCat: /record/21
DOI: 10.4208/cicp.OA-2018-0053
arXiv: 1703.02456

Lass, M., Kühne, T., &; Plessl, C. (2018). Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters, 10(2), 33–36.https://doi.org/10.1109/LES.2017.2760923 
LibreCat: /record/20
DOI: 10.1109/LES.2017.2760923
arXiv: 1703.02283

Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., &; Mirhosseini, H. (2018). Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. J. Phys. Chem. C, 122(37), 21202–21209.https://doi.org/10.1021/acs.jpcc.8b06709 
LibreCat: /record/13209
DOI: 10.1021/acs.jpcc.8b06709

Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., &; Mirhosseini, H. (2018). Database screening of ternary chalcogenides for p-type transparent conductors. Chemistry of Materials, 30(19), 6794–6800.https://doi.org/10.1021/acs.chemmater.8b02719 
LibreCat: /record/13210
DOI: 10.1021/acs.chemmater.8b02719

Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., &; Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 712–716.https://doi.org/10.1002/jcc.25641 
LibreCat: /record/13405
DOI: 10.1002/jcc.25641