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46 Publications


2021 | Journal Article | LibreCat-ID: 21207
Kossmann, J., Piankova, D., V. Tarakina, N., Heske, J. J., Kühne, T., Schmidt, J., … López-Salas, N. (2021). Guanine condensates as covalent materials and the concept of cryptopores. Carbon, 172, 497–505. https://doi.org/10.1016/j.carbon.2020.10.047
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2020 | Journal Article | LibreCat-ID: 17375
Zhou, J., Khazaei, M., Ranjbar, A., Wang, V., Kühne, T. D., Ohno, K., … 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
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2020 | Journal Article | LibreCat-ID: 19679
Ojha, D., & Kühne, T. D. (2020). “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules, 25. https://doi.org/10.3390/molecules25173939
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2020 | Journal Article | LibreCat-ID: 19681
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
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2020 | Journal Article | LibreCat-ID: 21112
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
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2020 | Journal Article | LibreCat-ID: 16277
Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F., … 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). https://doi.org/10.1063/5.0007045
LibreCat | Files available | DOI | Download (ext.) | arXiv
 

2020 | Journal Article | LibreCat-ID: 17376
Schöppe, P., Schönherr, S., Chugh, M., Mirhosseini, H., Jackson, P., Wuerz, R., … 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
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2020 | Journal Article | LibreCat-ID: 21240
Yu, M., Chandrasekhar, N., Kormath Madam Raghupathy, R., Ly, K. H., Zhang, H., Dmitrieva, E., … 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
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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. In Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC) (pp. 1127–1140). Los Alamitos, CA, USA: IEEE Computer Society. https://doi.org/10.1109/SC41405.2020.00084
LibreCat | DOI | arXiv
 

2020 | Journal Article | LibreCat-ID: 19823
Elizabeth, A., Conradi, H., K. Sahoo, S., Kodalle, T., A. Kaufmann, C., Kühne, T., … 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
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2020 | Journal Article | LibreCat-ID: 21239
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
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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). https://doi.org/10.3390/computation8020039
LibreCat | DOI | Download (ext.) | arXiv
 

2020 | Journal Article | LibreCat-ID: 17386
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., … al., et. (2020). CP2K: 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
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2020 | Journal Article | LibreCat-ID: 17374
Ibaceta-Jaña, J., Muydinov, R., Rosado, P., Mirhosseini, H., Chugh, M., Nazarenko, O., … 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
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2020 | Journal Article | LibreCat-ID: 17381
Elgabarty, H., Kampfrath, T., Bonthuis, D. J., Balos, V., Kaliannan, N. K., Loche, P., … 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
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2020 | Journal Article | LibreCat-ID: 17379
Kumar Sahoo, S., Heske, J. J., Azadi, S., Zhang, Z., V  Tarakina, Nadezda , Oschatz, M., … 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
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2020 | Journal Article | LibreCat-ID: 19680
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
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2020 | Journal Article | LibreCat-ID: 19844
Elizabeth, A., Sahoo, S. K., Lockhorn, D., Timmer, A., Aghdassi, N., Zacharias, H., … M\, H. (2020). Oxidation/reduction cycles and their reversible effect on the dipole formation at $\mathrmCuInSe_2$ surfaces. Phys. Rev. Materials, 4, 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401
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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: 21364
Grauke, R., Schepper, R., Rabeah, J., Schoch, R., Bentrup, U., Bauer, M., & Brückner, A. (2019). Impact of Al Activators on Structure and Catalytic Performance of Cr Catalysts in Homogeneous Ethylene Oligomerization – A Multitechnique            in situ/operando            Study. ChemCatChem, 1025–1035. https://doi.org/10.1002/cctc.201901441
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