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1263 Publications
2021 | Journal Article | LibreCat-ID: 45003
Codescu, M. A., et al. “Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate.” J. Phys. Chem. A, vol. 125 (9), 2021, pp. 1845–59, doi:10.1021/acs.jpca.0c10191.
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2021 | Journal Article | LibreCat-ID: 45000
Mukherjee, M., et al. “Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study.” J. Chem. Theory Comput., vol. 17 (1), 2021, pp. 105–16, doi:10.1021/acs.jctc.0c00655.
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2021 | Journal Article | LibreCat-ID: 45002
Triolo, A., et al. “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.” J. Mol. Liq., vol. 331, 2021, p. 115750, doi:10.1016/j.molliq.2021.115750.
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2021 | Journal Article | LibreCat-ID: 24566 | 
Engelkemeier, Katja, et al. “Zinc Anodizing: Structural Diversity of Anodic Zinc Oxide Controlled by the Type of Electrolyte.” ChemElectroChem, Wiley, 2021, pp. 2155–68, doi:10.1002/celc.202100216.
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2021 | Conference Paper | LibreCat-ID: 33545
Elsner, Julia, et al. “Unterstützung des Modellierungsprozesses durch Analogiebildung im Sachunterricht.” Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?, edited by Sebastian Habig, vol. 41, 2021, pp. 609–12.
LibreCat
2021 | Journal Article | LibreCat-ID: 41007
Dierks, Philipp, et al. “Distinct Photodynamics of κ-N and κ-C Pseudoisomeric Iron(<scp>ii</Scp>) Complexes.” Chemical Communications, vol. 57, no. 54, Royal Society of Chemistry (RSC), 2021, pp. 6640–43, doi:10.1039/d1cc01716k.
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2021 | Book Chapter | LibreCat-ID: 29936
Ramaswami, Arjun, et al. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” 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, Felix, et al. “Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes.” ACS Catalysis, vol. 11, no. 18, American Chemical Society (ACS), 2021, pp. 11570–78, doi:10.1021/acscatal.1c03057.
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2021 | Journal Article | LibreCat-ID: 40999
Panyam, Pradeep K. R., 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, Wiley, 2021, pp. 17220–29, doi:10.1002/chem.202103099.
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2021 | Journal Article | LibreCat-ID: 41009
Maier, Sarah, et al. “Immobilized Platinum Hydride Species as Catalysts for Olefin Isomerizations and Enyne Cycloisomerizations.” Organometallics, vol. 40, no. 11, American Chemical Society (ACS), 2021, pp. 1751–57, doi:10.1021/acs.organomet.1c00216.
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2021 | Journal Article | LibreCat-ID: 30216
Huber-Gedert, Marina, et al. “Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad.” Chemistry – A European Journal, vol. 27, no. 38, Wiley, 2021, pp. 9905–18, doi:10.1002/chem.202100766.
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2020 | Journal Article | LibreCat-ID: 25301
Scherer, Beate, et al. “Analytical Characterization of Polyamide 11 Used in the Context of Selective Laser Sintering: Physico-Chemical Correlations.” Polymer Testing, 106786, 2020, doi: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, vol. 25, 3939, 2020, doi:10.3390/molecules25173939.
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2020 | Journal Article | LibreCat-ID: 19680
Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics, vol. 421, 2020, p. 168290, doi:https://doi.org/10.1016/j.aop.2020.168290.
LibreCat
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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, pp. 1–6, doi:10.1080/00268976.2020.1797920.
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2020 | Journal Article | LibreCat-ID: 19823
Elizabeth, Amala, 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, doi:https://doi.org/10.1016/j.actamat.2020.09.028.
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2020 | Journal Article | LibreCat-ID: 21239
Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy Materials, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69, doi:10.1021/acsaem.0c01740.
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2020 | Journal Article | LibreCat-ID: 17375
Zhou, Jiaqi, et al. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” J. Mater. Chem. C, vol. 8, The Royal Society of Chemistry, 2020, pp. 5211–21, doi:10.1039/C9TC06837F.
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2020 | Journal Article | LibreCat-ID: 17379
Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports, vol. 10, no. 1, 2020, doi:10.1038/s41598-020-62638-z.
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2020 | Journal Article | LibreCat-ID: 17381
Elgabarty, Hossam, et al. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances, vol. 6, no. 17, American Association for the Advancement of Science, 2020, doi:10.1126/sciadv.aay7074.
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