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

Elizabeth, A., Conradi, H., K. Sahoo, S., Kodalle, T., A. Kaufmann, C., Kühne, T.,https://doi.org/10.1016/j.actamat.2020.09.028__Mönig, H. (2020). Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta Materialia, 200.https://doi.org/10.1016/j.actamat.2020.09.028 
LibreCat: /record/19823
DOI: https://doi.org/10.1016/j.actamat.2020.09.028

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 
LibreCat: /record/21239
DOI: 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 
LibreCat: /record/17375
DOI: 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 
LibreCat: /record/17379
DOI: 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 
LibreCat: /record/17381
DOI: 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 
LibreCat: /record/17386
DOI: 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 
LibreCat: /record/19844
DOI: 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 
LibreCat: /record/21112
DOI: 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 
LibreCat: /record/21240
DOI: 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 
LibreCat: /record/17374
DOI: 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 
LibreCat: /record/17376
DOI: https://doi.org/10.1016/j.nanoen.2020.104622

Majumdar, I., Sahoo, S. K., Parvan, V., Mirhosseini, H., Chacko, B., Wang, Y., Greiner, D., Kühne, T., Schlatmann, R., &; Lauermann, I. (2020). Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science, 538, Article 148085.https://doi.org/10.1016/j.apsusc.2020.148085 
LibreCat: /record/33646
DOI: 10.1016/j.apsusc.2020.148085

Kossmann, J., Piankova, D., Tarakina, N. V., Heske, J. J., Kühne, T., Schmidt, J., Antonietti, M., &; López-Salas, N. (2020). Guanine condensates as covalent materials and the concept of cryptopores. Carbon, 172, 497–505.https://doi.org/10.1016/j.carbon.2020.10.047 
LibreCat: /record/33647
DOI: 10.1016/j.carbon.2020.10.047

Dreßler, C., Kabbe, G., Brehm, M., &; Sebastiani, D. (2020). Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsPO4 on the Micrometer and Microsecond Scale. J. Chem. Phys., 152 (16), 164110.https://doi.org/10.1063/5.0002167 
LibreCat: /record/44995
DOI: 10.1063/5.0002167

Brehm, M., Radicke, J., Pulst, M., Shaabani, F., Sebastiani, D., &; Kressler, J. (2020). Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions. Molecules, 25 (15), 3539.https://doi.org/10.3390/molecules25153539 
LibreCat: /record/44997
DOI: 10.3390/molecules25153539

Hunold, J., Eisermann, J., Brehm, M., &; Hinderberger, D. (2020). Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water. J. Phys. Chem. B, 124 (39), 8601–8609.https://doi.org/10.1021/acs.jpcb.0c04863 
LibreCat: /record/44998
DOI: 10.1021/acs.jpcb.0c04863