Sahoo, S. K., Heske, J. J., Antonietti, M., Qin, Q., Oschatz, M., &; Kühne, T. (2020). Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials, 3(10), 10061–10069.https://doi.org/10.1021/acsaem.0c01740 

Zhou, J., Khazaei, M., Ranjbar, A., Wang, V., Kühne, T. D., Ohno, K.,https://doi.org/10.1039/C9TC06837F__Liang, Y. (2020). Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study. J. Mater. Chem. C, 8, 5211–5221.https://doi.org/10.1039/C9TC06837F 

Kumar Sahoo, S., Heske, J. J., Azadi, S., Zhang, Z., V  Tarakina,https://doi.org/10.1038/s41598-020-62638-z__Nadezda , Oschatz, M.,https://doi.org/10.1038/s41598-020-62638-z__Kühne, T. (2020). On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. Scientific Reports, 10(1).https://doi.org/10.1038/s41598-020-62638-z 

Elgabarty, H., Kampfrath, T., Bonthuis, D. J., Balos, V., Kaliannan, N. K., Loche, P.,https://doi.org/10.1126/sciadv.aay7074__Sajadi, M. (2020). Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances, 6(17).https://doi.org/10.1126/sciadv.aay7074 

Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F.,https://doi.org/10.1063/5.0007045__al.,https://doi.org/10.1063/5.0007045__et. (2020). CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), 194103.https://doi.org/10.1063/5.0007045 

Elizabeth, A., Sahoo, S. K., Lockhorn, D., Timmer, A., Aghdassi, N., Zacharias, H., Kühne, T., Siebentritt, S., Mirhosseini, H., &; Mönig, H. (2020).https://doi.org/10.1103/PhysRevMaterials.4.063401__Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys. Rev. Materials, 4, 063401.https://doi.org/10.1103/PhysRevMaterials.4.063401 

Mirhosseini, S. H., Kormath Madam Raghupathy, R., Sahoo, S. K., Wiebeler, H., Chugh, M., &; Kühne, T. (2020). In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys. Chem. Chem. Phys., 22, 26682–26701.https://doi.org/10.1039/D0CP04712K 

Yu, M., Chandrasekhar, N., Kormath Madam Raghupathy, R., Ly, K. H., Zhang, H., Dmitrieva, E., Liang, C., Lu, X., Kühne, T., Mirhosseini, S. H., Weidinger, I. M., &; Feng, X. (2020). A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal of the American Chemical Society, 142(46), 19570–19578.https://doi.org/10.1021/jacs.0c07992 

Ibaceta-Jaña, J., Muydinov, R., Rosado, P., Mirhosseini, H., Chugh, M., Nazarenko, O., Dirin, D. N., Heinrich, D., Wagner, M. R., Kühne, T., Szyszka, B., Kovalenko, M. V., &; Hoffmann, A. (2020). Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys. Chem. Chem. Phys., 22, 5604–5614.https://doi.org/10.1039/C9CP06568G 

Schöppe, P., Schönherr, S., Chugh, M., Mirhosseini, H., Jackson, P., Wuerz, R., Ritzer, M., Johannes, A., Martínez-Criado, G., Wisniewski, W., Schwarz, T., T. Plass, C., Hafermann, M., Kühne, T., S. Schnohr, C., &; Ronning, C. (2020). Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy, 71, 104622.https://doi.org/10.1016/j.nanoen.2020.104622 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

Lass, M., Mohr, S., Wiebeler, H., Kühne, T., &; Plessl, C. (2018). A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. Proc. Platform for Advanced Scientific Computing (PASC) Conference. Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland.https://doi.org/10.1145/3218176.3218231 

Lücke, A., Gerstmann, U., Kühne, T. D., &; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal of Computational Chemistry, 38(26), 2276–2282.https://doi.org/10.1002/jcc.24878 

Azadi,https://doi.org/10.1063/1.4976836__Sam , &; Kühne, T. D. (2017). High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. The Journal of Chemical Physics, 146(8), 084503.https://doi.org/10.1063/1.4976836 

Lücke, A., Gerstmann, U., Kühne, T. D., &; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282.https://doi.org/10.1002/jcc.24878 

Zimmer, P., Müller, P., Burkhardt, L., Schepper, R., Neuba, A., Steube, J., Dietrich, F., Flörke, U., Mangold, S., Gerhards, M., &; Bauer, M. (2017). N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction. European Journal of Inorganic Chemistry, 1504–1509.https://doi.org/10.1002/ejic.201700064 

Partovi-Azar, P., Berg, M., Sanna, S., &; Kühne, T. D. (2016). Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory. International Journal of Quantum Chemistry, 116(15), 1160–1165.https://doi.org/10.1002/qua.25150 

Köster, A., Spura, T., Rutkai, G., Kessler, J., Wiebeler, H., Vrabec, J., &; Kühne, T. D. (2016). Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. Journal of Computational Chemistry, 37(19), 1828–1838.https://doi.org/10.1002/jcc.24398 

John, C., Spura, T., &; Kühne, T. D. (2016). Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics. Phys. Rev. E, 93, Article 043305.

Lass, M., Kühne, T., &; Plessl, C. (2016). Using Approximate Computing in Scientific Codes. Workshop on Approximate Computing (AC).

Elgabarty, H., Khaliullin, R. Z., &; Kühne, T. D. (2015). Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications, 6(1), Article 8318.https://doi.org/10.1038/ncomms9318 

Calcavecchia, F., Pederiva, F., Kalos, M. H., &; Kühne, T. D. (2014). Sign problem of the fermionic shadow wave function. Phys. Rev. E, 90, Article 053304.

Richters, D. (2014). Self-consistent field theory based molecular dynamics with linear system-size scaling. J. Chem. Phys., 140, Article 34109.

Kühne, T. D., &; Khaliullin, R. Z. (2013). Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Commun., 4, Article 1450.