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1259 Publications


2021 | Journal Article | LibreCat-ID: 45002
A. Triolo, F. L. Celso, M. Brehm, V. D. Lisio, and O. Russina, “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization,” J. Mol. Liq., vol. 331, p. 115750, 2021, doi: 10.1016/j.molliq.2021.115750.
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2021 | Journal Article | LibreCat-ID: 24566 | OA
K. Engelkemeier, A. Sun, D. Voswinkel, O. Grydin, M. Schaper, and W. Bremser, “Zinc Anodizing: Structural Diversity of Anodic Zinc Oxide Controlled by the Type of Electrolyte,” ChemElectroChem, pp. 2155–2168, 2021, doi: 10.1002/celc.202100216.
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2021 | Conference Paper | LibreCat-ID: 33545
J. Elsner, C. Tenberge, and S. Fechner, “Unterstützung des Modellierungsprozesses durch Analogiebildung im Sachunterricht,” in Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?, 2021, vol. 41, pp. 609–612.
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2021 | Journal Article | LibreCat-ID: 41007
P. Dierks et al., “Distinct photodynamics of κ-N and κ-C pseudoisomeric iron(<scp>ii</scp>) complexes,” Chemical Communications, vol. 57, no. 54, pp. 6640–6643, 2021, doi: 10.1039/d1cc01716k.
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2021 | Book Chapter | LibreCat-ID: 29936
A. Ramaswami, T. Kenter, T. Kühne, and C. 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.
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2021 | Journal Article | LibreCat-ID: 41001
F. Ziegler et al., “Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes,” ACS Catalysis, vol. 11, no. 18, pp. 11570–11578, 2021, doi: 10.1021/acscatal.1c03057.
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2021 | Journal Article | LibreCat-ID: 40999
P. K. R. Panyam 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, vol. 27, no. 68, pp. 17220–17229, 2021, doi: 10.1002/chem.202103099.
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2021 | Journal Article | LibreCat-ID: 41009
S. Maier et al., “Immobilized Platinum Hydride Species as Catalysts for Olefin Isomerizations and Enyne Cycloisomerizations,” Organometallics, vol. 40, no. 11, pp. 1751–1757, 2021, doi: 10.1021/acs.organomet.1c00216.
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2021 | Journal Article | LibreCat-ID: 30216
M. Huber-Gedert et al., “Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad,” Chemistry – A European Journal, vol. 27, no. 38, pp. 9905–9918, 2021, doi: 10.1002/chem.202100766.
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2020 | Journal Article | LibreCat-ID: 25301
B. Scherer, I. L. Kottenstedde, W. Bremser, and F.-M. Matysik, “Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations,” Polymer Testing, Art. no. 106786, 2020, doi: 10.1016/j.polymertesting.2020.106786.
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2020 | Journal Article | LibreCat-ID: 19679
D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface,” Molecules, vol. 25, 2020.
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2020 | Journal Article | LibreCat-ID: 19680
T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles II: Transport coefficients,” Annals of Physics, vol. 421, p. 168290, 2020.
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2020 | Journal Article | LibreCat-ID: 19681
M. A. Salem and T. D. Kühne, “Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis,” Molecular Physics, pp. 1–6, 2020.
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2020 | Journal Article | LibreCat-ID: 19823
A. Elizabeth et al., “Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,” Acta Materialia, vol. 200, 2020.
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2020 | Journal Article | LibreCat-ID: 21239
S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne, “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon,” ACS Applied Energy Materials, vol. 3, no. 10, pp. 10061–10069, 2020.
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2020 | Journal Article | LibreCat-ID: 17375
J. Zhou et al., “Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study,” J. Mater. Chem. C, vol. 8, pp. 5211–5221, 2020.
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2020 | Journal Article | LibreCat-ID: 17379
S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1, 2020.
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2020 | Journal Article | LibreCat-ID: 17381
H. Elgabarty et al., “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” Science Advances, vol. 6, no. 17, 2020.
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2020 | Journal Article | LibreCat-ID: 17386
T. D. Kühne et al., “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, p. 194103, 2020.
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2020 | Journal Article | LibreCat-ID: 23599
V. Savikhin 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, vol. 53, pp. 1108–1129, 2020, doi: 10.1107/s1600576720005476.
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