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1259 Publications
2021 | Journal Article | LibreCat-ID: 45002
Triolo, A., F. Lo Celso, Martin Brehm, V. Di Lisio, and O. Russina. “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.” J. Mol. Liq. 331 (2021): 115750. https://doi.org/10.1016/j.molliq.2021.115750.
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2021 | Journal Article | LibreCat-ID: 24566 | 
Engelkemeier, Katja, Aijia Sun, Dietrich Voswinkel, Olexandr Grydin, Mirko Schaper, and Wolfgang Bremser. “Zinc Anodizing: Structural Diversity of Anodic Zinc Oxide Controlled by the Type of Electrolyte.” ChemElectroChem, 2021, 2155–68. https://doi.org/10.1002/celc.202100216.
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2021 | Conference Paper | LibreCat-ID: 33545
Elsner, Julia, Claudia Tenberge, and Sabine Fechner. “Unterstützung des Modellierungsprozesses durch Analogiebildung im Sachunterricht.” In Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?, edited by Sebastian Habig, 41:609–12, 2021.
LibreCat
2021 | Journal Article | LibreCat-ID: 41007
Dierks, Philipp, Ayla Kruse, Olga S. Bokareva, Mohammed J. Al-Marri, Jens Kalmbach, Marc Baltrun, Adam Neuba, et al. “Distinct Photodynamics of κ-N and κ-C Pseudoisomeric Iron(<scp>ii</Scp>) Complexes.” Chemical Communications 57, no. 54 (2021): 6640–43. https://doi.org/10.1039/d1cc01716k.
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2021 | Book Chapter | LibreCat-ID: 29936
Ramaswami, Arjun, Tobias Kenter, Thomas Kühne, and Christian Plessl. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Cham: Springer International Publishing, 2021. https://doi.org/10.1007/978-3-030-79025-7_21.
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2021 | Journal Article | LibreCat-ID: 41001
Ziegler, Felix, Hamzeh Kraus, Mathis J. Benedikter, Dongren Wang, Johanna R. Bruckner, Michał Nowakowski, Kilian Weißer, et al. “Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes.” ACS Catalysis 11, no. 18 (2021): 11570–78. https://doi.org/10.1021/acscatal.1c03057.
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2021 | Journal Article | LibreCat-ID: 40999
Panyam, Pradeep K. R., Boshra Atwi, Felix Ziegler, Wolfgang Frey, Michał Nowakowski, Matthias Bauer, and Michael R. Buchmeiser. “Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes.” Chemistry – A European Journal 27, no. 68 (2021): 17220–29. https://doi.org/10.1002/chem.202103099.
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2021 | Journal Article | LibreCat-ID: 41009
Maier, Sarah, Steve P. Cronin, Manh-Anh Vu Dinh, Zheng Li, Michael Dyballa, Michał Nowakowski, Matthias Bauer, and Deven P. Estes. “Immobilized Platinum Hydride Species as Catalysts for Olefin Isomerizations and Enyne Cycloisomerizations.” Organometallics 40, no. 11 (2021): 1751–57. https://doi.org/10.1021/acs.organomet.1c00216.
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2021 | Journal Article | LibreCat-ID: 30216
Huber-Gedert, Marina, Michał Nowakowski, Ahmet Kertmen, Lukas Burkhardt, Natalia Lindner, Roland Schoch, Regine Herbst‐Irmer, et al. “Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad.” Chemistry – A European Journal 27, no. 38 (2021): 9905–18. https://doi.org/10.1002/chem.202100766.
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2020 | Journal Article | LibreCat-ID: 25301
Scherer, Beate, Ingo Leonard Kottenstedde, Wolfgang Bremser, and Frank-Michael Matysik. “Analytical Characterization of Polyamide 11 Used in the Context of Selective Laser Sintering: Physico-Chemical Correlations.” Polymer Testing, 2020. https://doi.org/10.1016/j.polymertesting.2020.106786.
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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: 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: 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: 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: 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: 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: 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: 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: 23599
Savikhin, Victoria, Hans-Georg Steinrück, Ru-Ze Liang, Brian A. Collins, Stefan D. Oosterhout, Pierre M. Beaujuge, and Michael F. Toney. “GIWAXS-SIIRkit: Scattering Intensity, Indexing and Refraction Calculation Toolkit for Grazing-Incidence Wide-Angle X-Ray Scattering of Organic Materials.” Journal of Applied Crystallography 53 (2020): 1108–29. https://doi.org/10.1107/s1600576720005476.
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