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1259 Publications
2021 | Journal Article | LibreCat-ID: 45002
Triolo A, Celso FL, Brehm M, Lisio VD, Russina O. Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization. J Mol Liq. 2021;331:115750. doi:10.1016/j.molliq.2021.115750
LibreCat
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2021 | Journal Article | LibreCat-ID: 24566 | 
Engelkemeier K, Sun A, Voswinkel D, Grydin O, Schaper M, Bremser W. Zinc Anodizing: Structural Diversity of Anodic Zinc Oxide Controlled by the Type of Electrolyte. ChemElectroChem. Published online 2021:2155-2168. doi:10.1002/celc.202100216
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2021 | Conference Paper | LibreCat-ID: 33545
Elsner J, Tenberge C, Fechner S. Unterstützung des Modellierungsprozesses durch Analogiebildung im Sachunterricht. In: Habig S, ed. Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?. Vol 41. ; 2021:609-612.
LibreCat
2021 | Journal Article | LibreCat-ID: 41007
Dierks P, Kruse A, Bokareva OS, et al. Distinct photodynamics of κ-N and κ-C pseudoisomeric iron(<scp>ii</scp>) complexes. Chemical Communications. 2021;57(54):6640-6643. doi:10.1039/d1cc01716k
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2021 | Book Chapter | LibreCat-ID: 29936
Ramaswami A, Kenter T, Kühne T, Plessl C. Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In: Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing; 2021. doi:10.1007/978-3-030-79025-7_21
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2021 | Journal Article | LibreCat-ID: 41001
Ziegler F, Kraus H, Benedikter MJ, et al. Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes. ACS Catalysis. 2021;11(18):11570-11578. doi:10.1021/acscatal.1c03057
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2021 | Journal Article | LibreCat-ID: 40999
Panyam PKR, Atwi B, Ziegler F, et al. 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. 2021;27(68):17220-17229. doi:10.1002/chem.202103099
LibreCat
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2021 | Journal Article | LibreCat-ID: 41009
Maier S, Cronin SP, Vu Dinh M-A, et al. Immobilized Platinum Hydride Species as Catalysts for Olefin Isomerizations and Enyne Cycloisomerizations. Organometallics. 2021;40(11):1751-1757. doi:10.1021/acs.organomet.1c00216
LibreCat
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2021 | Journal Article | LibreCat-ID: 30216
Huber-Gedert M, Nowakowski M, Kertmen A, et al. Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad. Chemistry – A European Journal. 2021;27(38):9905-9918. doi:10.1002/chem.202100766
LibreCat
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2020 | Journal Article | LibreCat-ID: 25301
Scherer B, Kottenstedde IL, Bremser W, Matysik F-M. Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations. Polymer Testing. Published online 2020. doi:10.1016/j.polymertesting.2020.106786
LibreCat
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2020 | Journal Article | LibreCat-ID: 19679
Ojha D, Kühne TD. “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules. 2020;25. doi:10.3390/molecules25173939
LibreCat
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2020 | Journal Article | LibreCat-ID: 19680
Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II: Transport coefficients. Annals of Physics. 2020;421:168290. doi:https://doi.org/10.1016/j.aop.2020.168290
LibreCat
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2020 | Journal Article | LibreCat-ID: 19681
Salem MA, Kühne TD. Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. Molecular Physics. 2020:1-6. doi:10.1080/00268976.2020.1797920
LibreCat
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2020 | Journal Article | LibreCat-ID: 19823
Elizabeth A, Conradi H, K. Sahoo S, et al. Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta Materialia. 2020;200. doi:https://doi.org/10.1016/j.actamat.2020.09.028
LibreCat
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2020 | Journal Article | LibreCat-ID: 21239
Sahoo SK, Heske JJ, Antonietti M, Qin Q, Oschatz M, Kühne T. Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials. 2020;3(10):10061-10069. doi:10.1021/acsaem.0c01740
LibreCat
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2020 | Journal Article | LibreCat-ID: 17375
Zhou J, Khazaei M, Ranjbar A, et al. Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study. J Mater Chem C. 2020;8:5211-5221. doi:10.1039/C9TC06837F
LibreCat
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2020 | Journal Article | LibreCat-ID: 17379
Kumar Sahoo S, Heske JJ, Azadi S, et al. On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. Scientific Reports. 2020;10(1). doi:10.1038/s41598-020-62638-z
LibreCat
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2020 | Journal Article | LibreCat-ID: 17381
Elgabarty H, Kampfrath T, Bonthuis DJ, et al. Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances. 2020;6(17). doi:10.1126/sciadv.aay7074
LibreCat
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2020 | Journal Article | LibreCat-ID: 17386
Kühne TD, Iannuzzi M, Del Ben M, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19):194103. doi:10.1063/5.0007045
LibreCat
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2020 | Journal Article | LibreCat-ID: 23599
Savikhin V, Steinrück H-G, Liang R-Z, et al. GIWAXS-SIIRkit: scattering intensity, indexing and refraction calculation toolkit for grazing-incidence wide-angle X-ray scattering of organic materials. Journal of Applied Crystallography. 2020;53:1108-1129. doi:10.1107/s1600576720005476
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