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1254 Publications
2021 | Journal Article | LibreCat-ID: 45004
Brehm, M., & Thomas, M. (2021). Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules, 26 (7), 1875. https://doi.org/10.3390/molecules26071875
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45005
Roy, S., Brehm, M., Sharma, S., Wu, F., Maltsev, D., Halstenberg, P., Gallington, L., Mahurin, S., Dai, S., Ivanov, A., Margulis, C., & Bryantsev, V. (2021). Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics. J. Phys. Chem. B, 125 (22), 5971–5982. https://doi.org/10.1021/acs.jpcb.1c03786
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45006
Triolo, A., Pietro, M. E. D., Mele, A., Celso, F. L., Brehm, M., Lisio, V. D., Martinelli, A., Chater, P., & Russina, O. (2021). Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent. J. Chem. Phys., 154, 244501. https://doi.org/10.1063/5.0054048
LibreCat
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2021 | Journal Article | LibreCat-ID: 45003
Codescu, M.-A., Weiß, M., Brehm, M., Kornilov, O., Sebastiani, D., & Nibbering, E. T. J. (2021). Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate. J. Phys. Chem. A, 125 (9), 1845–1859. https://doi.org/10.1021/acs.jpca.0c10191
LibreCat
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2021 | Journal Article | LibreCat-ID: 45000
Mukherjee, M., Tripathi, D., Brehm, M., Riplinger, C., & Dutta, A. K. (2021). Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study. J. Chem. Theory Comput., 17 (1), 105–116. https://doi.org/10.1021/acs.jctc.0c00655
LibreCat
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2021 | Journal Article | LibreCat-ID: 45002
Triolo, A., Celso, F. L., Brehm, M., Lisio, V. D., & Russina, O. (2021). Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization. J. Mol. Liq., 331, 115750. https://doi.org/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. (2021). Zinc Anodizing: Structural Diversity of Anodic Zinc Oxide Controlled by the Type of Electrolyte. ChemElectroChem, 2155–2168. https://doi.org/10.1002/celc.202100216
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2021 | Conference Paper | LibreCat-ID: 33545
Elsner, J., Tenberge, C., & Fechner, S. (2021). Unterstützung des Modellierungsprozesses durch Analogiebildung im Sachunterricht. In S. Habig (Ed.), Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch? (Vol. 41, pp. 609–612).
LibreCat
2021 | Journal Article | LibreCat-ID: 41007
Dierks, P., Kruse, A., Bokareva, O. S., Al-Marri, M. J., Kalmbach, J., Baltrun, M., Neuba, A., Schoch, R., Hohloch, S., Heinze, K., Seitz, M., Kühn, O., Lochbrunner, S., & Bauer, M. (2021). Distinct photodynamics of κ-N and κ-C pseudoisomeric iron(<scp>ii</scp>) complexes. Chemical Communications, 57(54), 6640–6643. https://doi.org/10.1039/d1cc01716k
LibreCat
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2021 | Book Chapter | LibreCat-ID: 29936
Ramaswami, A., Kenter, T., Kühne, T., & Plessl, C. (2021). Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing. https://doi.org/10.1007/978-3-030-79025-7_21
LibreCat
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2021 | Journal Article | LibreCat-ID: 41001
Ziegler, F., Kraus, H., Benedikter, M. J., Wang, D., Bruckner, J. R., Nowakowski, M., Weißer, K., Solodenko, H., Schmitz, G., Bauer, M., Hansen, N., & Buchmeiser, M. R. (2021). Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes. ACS Catalysis, 11(18), 11570–11578. https://doi.org/10.1021/acscatal.1c03057
LibreCat
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2021 | Journal Article | LibreCat-ID: 40999
Panyam, P. K. R., Atwi, B., Ziegler, F., Frey, W., Nowakowski, M., Bauer, M., & Buchmeiser, M. R. (2021). 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(68), 17220–17229. https://doi.org/10.1002/chem.202103099
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 41009
Maier, S., Cronin, S. P., Vu Dinh, M.-A., Li, Z., Dyballa, M., Nowakowski, M., Bauer, M., & Estes, D. P. (2021). Immobilized Platinum Hydride Species as Catalysts for Olefin Isomerizations and Enyne Cycloisomerizations. Organometallics, 40(11), 1751–1757. https://doi.org/10.1021/acs.organomet.1c00216
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 30216
Huber-Gedert, M., Nowakowski, M., Kertmen, A., Burkhardt, L., Lindner, N., Schoch, R., Herbst‐Irmer, R., Neuba, A., Schmitz, L., Choi, T., Kubicki, J., Gawelda, W., & Bauer, M. (2021). Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad. Chemistry – A European Journal, 27(38), 9905–9918. https://doi.org/10.1002/chem.202100766
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 25301
Scherer, B., Kottenstedde, I. L., Bremser, W., & Matysik, F.-M. (2020). Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations. Polymer Testing, Article 106786. https://doi.org/10.1016/j.polymertesting.2020.106786
LibreCat
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2020 | Journal Article | LibreCat-ID: 19679
Ojha, D., & Kühne, T. D. (2020). “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules, 25. https://doi.org/10.3390/molecules25173939
LibreCat
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2020 | Journal Article | LibreCat-ID: 19680
Kühne, T., Heske, J. J., & Prodan, E. (2020). Disordered crystals from first principles II: Transport coefficients. Annals of Physics, 421, 168290. https://doi.org/10.1016/j.aop.2020.168290
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19681
Salem, M. A., & Kühne, T. D. (2020). Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. Molecular Physics, 1–6. https://doi.org/10.1080/00268976.2020.1797920
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19823
Elizabeth, A., Conradi, H., K. Sahoo, S., Kodalle, T., A. Kaufmann, C., Kühne, T., … Mönig, H. (2020). Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta Materialia, 200. https://doi.org/10.1016/j.actamat.2020.09.028
LibreCat
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2020 | Journal Article | LibreCat-ID: 21239
Sahoo, S. K., Heske, J. J., Antonietti, M., Qin, Q., Oschatz, M., & Kühne, T. (2020). Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials, 3(10), 10061–10069. https://doi.org/10.1021/acsaem.0c01740
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