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46 Publications


2021 | Journal Article | LibreCat-ID: 21207
Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon 172 (2021): 497–505. https://doi.org/10.1016/j.carbon.2020.10.047.
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2020 | Journal Article | LibreCat-ID: 17375
Zhou, Jiaqi, Mohammad Khazaei, Ahmad Ranjbar, Vei Wang, Thomas D. Kühne, Kaoru Ohno, Yoshiyuki Kawazoe, and Yunye Liang. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” J. Mater. Chem. C 8 (2020): 5211–21. https://doi.org/10.1039/C9TC06837F.
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2020 | Journal Article | LibreCat-ID: 19679
Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules 25 (2020). https://doi.org/10.3390/molecules25173939.
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2020 | Journal Article | LibreCat-ID: 19681
Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular Physics, 2020, 1–6. https://doi.org/10.1080/00268976.2020.1797920.
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2020 | Journal Article | LibreCat-ID: 21112
Mirhosseini, S. Hossein, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo, Hendrik Wiebeler, Manjusha Chugh, and Thomas Kühne. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys. 22 (2020): 26682–701. https://doi.org/10.1039/D0CP04712K.
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2020 | Journal Article | LibreCat-ID: 16277
Kühne, Thomas, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020). https://doi.org/10.1063/5.0007045.
LibreCat | Files available | DOI | Download (ext.) | arXiv
 

2020 | Journal Article | LibreCat-ID: 17376
Schöppe, Philipp, Sven Schönherr, Manjusha Chugh, Hossein Mirhosseini, Philip Jackson, Roland Wuerz, Maurizio Ritzer, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” Nano Energy 71 (2020): 104622. https://doi.org/10.1016/j.nanoen.2020.104622.
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2020 | Journal Article | LibreCat-ID: 21240
Yu, Minghao, Naisa Chandrasekhar, Ramya Kormath Madam Raghupathy, Khoa Hoang Ly, Haozhe Zhang, Evgenia Dmitrieva, Chaolun Liang, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” Journal of the American Chemical Society 142, no. 46 (2020): 19570–78. https://doi.org/10.1021/jacs.0c07992.
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2020 | Conference Paper | LibreCat-ID: 16898
Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “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), 1127–40. Los Alamitos, CA, USA: IEEE Computer Society, 2020. https://doi.org/10.1109/SC41405.2020.00084.
LibreCat | DOI | arXiv
 

2020 | Journal Article | LibreCat-ID: 19823
Elizabeth, Amala, Hauke Conradi, Sudhir K. Sahoo, Tim Kodalle, Christian A. Kaufmann, Thomas Kühne, Hossein Mirhosseini, Daniel Abou-Ras, and Harry Mönig. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.” Acta Materialia 200 (2020). https://doi.org/10.1016/j.actamat.2020.09.028.
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2020 | Journal Article | LibreCat-ID: 21239
Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy Materials 3, no. 10 (2020): 10061–69. https://doi.org/10.1021/acsaem.0c01740.
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2020 | Journal Article | LibreCat-ID: 12878
Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation 8, no. 2 (2020). https://doi.org/10.3390/computation8020039.
LibreCat | DOI | Download (ext.) | arXiv
 

2020 | Journal Article | LibreCat-ID: 17386
Kühne, Thomas D., Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020): 194103. https://doi.org/10.1063/5.0007045.
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2020 | Journal Article | LibreCat-ID: 17374
Ibaceta-Jaña, Josefa, Ruslan Muydinov, Pamela Rosado, Hossein Mirhosseini, Manjusha Chugh, Olga Nazarenko, Dmitry N. Dirin, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” Phys. Chem. Chem. Phys. 22 (2020): 5604–14. https://doi.org/10.1039/C9CP06568G.
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2020 | Journal Article | LibreCat-ID: 17381
Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos, Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas D. K{\, and Mohsen Sajadi. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances 6, no. 17 (2020). https://doi.org/10.1126/sciadv.aay7074.
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2020 | Journal Article | LibreCat-ID: 17379
Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhe Zhang, Nadezda V  Tarakina, Martin Oschatz, Rustam Z. Khaliullin, Markus Antonietti, and Thomas Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports 10, no. 1 (2020). https://doi.org/10.1038/s41598-020-62638-z.
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2020 | Journal Article | LibreCat-ID: 19680
Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics 421 (2020): 168290. https://doi.org/10.1016/j.aop.2020.168290.
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2020 | Journal Article | LibreCat-ID: 19844
Elizabeth, Amala, Sudhir K. Sahoo, David Lockhorn, Alexander Timmer, Nabi Aghdassi, Helmut Zacharias, Thomas Kühne, Susanne Siebentritt, Hossein Mirhosseini, and Harry M\. “Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at $\mathrmCuInSe_2$ Surfaces.” Phys. Rev. Materials 4 (2020): 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401.
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2019 | Dissertation | LibreCat-ID: 16327
Müller, Patrick.   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, 2019. https://doi.org/10.17619/UNIPB/1-705.
LibreCat | DOI | Download (ext.)
 

2019 | Journal Article | LibreCat-ID: 21364
Grauke, Reni, Rahel Schepper, Jabor Rabeah, Roland Schoch, Ursula Bentrup, Matthias Bauer, and Angelika Brückner. “Impact of Al Activators on Structure and Catalytic Performance of Cr Catalysts in Homogeneous Ethylene Oligomerization – A Multitechnique            in Situ/Operando            Study.” ChemCatChem, 2019, 1025–35. https://doi.org/10.1002/cctc.201901441.
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