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1257 Publications
2021 | Journal Article | LibreCat-ID: 25892
Steinke, Felix, Ali Javed, Stephan Wöhlbrandt, Michael Tiemann, and Norbert Stock. “New Isoreticular Phosphonate MOFs Based on a Tetratopic Linker.” Dalton Transactions, 2021, 13572–79. https://doi.org/10.1039/d1dt02610k.
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2021 | Journal Article | LibreCat-ID: 39653
Wiebeler, Christian, Joachim Vollbrecht, Adam Neuba, Heinz-Siegfried Kitzerow, and Stefan Schumacher. “Unraveling the Electrochemical and Spectroscopic Properties of Neutral and Negatively Charged Perylene Tetraethylesters.” Scientific Reports 11, no. 1 (2021). https://doi.org/10.1038/s41598-021-95551-0.
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2021 | Journal Article | LibreCat-ID: 45001
Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys. 23 (2021): 1242–53. https://doi.org/10.1039/D0CP04537C.
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2021 | Journal Article | LibreCat-ID: 45004
Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.” Molecules 26 (7) (2021): 1875. https://doi.org/10.3390/molecules26071875.
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2021 | Journal Article | LibreCat-ID: 45005
Roy, S., Martin Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics.” J. Phys. Chem. B 125 (22) (2021): 5971–82. https://doi.org/10.1021/acs.jpcb.1c03786.
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2021 | Journal Article | LibreCat-ID: 45006
Triolo, A., M. E. Di Pietro, A. Mele, F. Lo Celso, Martin Brehm, V. Di Lisio, A. Martinelli, P. Chater, and O. Russina. “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent.” J. Chem. Phys. 154 (2021): 244501. https://doi.org/10.1063/5.0054048.
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2021 | Journal Article | LibreCat-ID: 45003
Codescu, M.-A., M. Weiß, Martin Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering. “Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate.” J. Phys. Chem. A 125 (9) (2021): 1845–59. https://doi.org/10.1021/acs.jpca.0c10191.
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2021 | Journal Article | LibreCat-ID: 45000
Mukherjee, M., D. Tripathi, Martin Brehm, C. Riplinger, and A. K. Dutta. “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) (2021): 105–16. https://doi.org/10.1021/acs.jctc.0c00655.
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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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