de los Arcos, T., Weinberger, C., Zysk, F., Raj Damerla, V., Kollmann, S., Vieth, P., Tiemann, M., Kühne, T., &; Grundmeier, G. (2022). Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. Applied Surface Science, 604, Article 154525.https://doi.org/10.1016/j.apsusc.2022.154525 
LibreCat: /record/33691
DOI: 10.1016/j.apsusc.2022.154525

Weinberger, C., Zysk, F., Hartmann, M., Kaliannan, N., Keil, W., Kühne, T., &; Tiemann, M. (2022). The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. Advanced Materials Interfaces, 9(20), Article 2200245.https://doi.org/10.1002/admi.202200245 
LibreCat: /record/33685
DOI: 10.1002/admi.202200245

Kühne, T., Plessl, C., Schade, R., &; Schütt, O. (2022). CK on the road to exascale. In arXiv:2205.14741.
LibreCat: /record/32404
arXiv: 2205.14741

Wang, X., Kormath Madam Raghupathy, R., Querebillo, C. J., Liao, Z., Li, D., Lin, K., Hantusch, M., Sofer, Z., Li, B., Zschech, E., Weidinger, I. M., Kühne, T., Mirhosseini, H., Yu, M., &; Feng, X. (2021). Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials, 33(20), 2008752.https://doi.org/10.1002/adma.202008752 
LibreCat: /record/22220
DOI: https://doi.org/10.1002/adma.202008752

Ghasemi, A., Mirhosseini, H., &; Kühne, T. (2021). Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a N5 study. Phys. Chem. Chem. Phys., 23, 6422–6432.https://doi.org/10.1039/D0CP06185A 
LibreCat: /record/29700
DOI: 10.1039/D0CP06185A

Ghasemi, S. A., &; Kühne, T. D. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics, 154(7), 074107.https://doi.org/10.1063/5.0037319 
LibreCat: /record/29699
DOI: 10.1063/5.0037319

Ramaswami, A., Kenter, T., Kühne, T., &; Plessl, C. (2021). Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing.https://doi.org/10.1007/978-3-030-79025-7_21 
LibreCat: /record/29936
DOI: 10.1007/978-3-030-79025-7_21

Ojha, D., &; Kühne, T. D. (2020). “On-The-Fly”https://doi.org/10.3390/molecules25173939__Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules, 25.https://doi.org/10.3390/molecules25173939 
LibreCat: /record/19679
DOI: 10.3390/molecules25173939

Kühne, T., Heske, J. J., &; Prodan, E. (2020). Disordered crystals from first principles II: Transport coefficients. Annals of Physics, 421, 168290.https://doi.org/10.1016/j.aop.2020.168290 
LibreCat: /record/19680
DOI: https://doi.org/10.1016/j.aop.2020.168290

Salem, M. A., &; Kühne, T. D. (2020). Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. Molecular Physics, 1–6.https://doi.org/10.1080/00268976.2020.1797920 
LibreCat: /record/19681
DOI: 10.1080/00268976.2020.1797920