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1310 Publications
2020 | Journal Article | LibreCat-ID: 44997
Brehm, M., Radicke, J., Pulst, M., Shaabani, F., Sebastiani, D., & Kressler, J. (2020). Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions. Molecules, 25 (15), 3539. https://doi.org/10.3390/molecules25153539
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| DOI
2020 | Journal Article | LibreCat-ID: 44998
Hunold, J., Eisermann, J., Brehm, M., & Hinderberger, D. (2020). Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water. J. Phys. Chem. B, 124 (39), 8601–8609. https://doi.org/10.1021/acs.jpcb.0c04863
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| DOI
2020 | Journal Article | LibreCat-ID: 44993
Scarbath-Evers, L., Hammer, R., Golze, D., Brehm, M., Sebastiani, D., & Widdra, W. (2020). From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth. Nanoscale, 12, 3834–3845. https://doi.org/10.1039/C9NR06592J
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| DOI
2020 | Journal Article | LibreCat-ID: 44994
Dreßler, C., Kabbe, G., Brehm, M., & Sebastiani, D. (2020). Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations. J. Chem. Phys., 152 (11), 114114. https://doi.org/10.1063/1.5140635
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| DOI
2020 | Journal Article | LibreCat-ID: 44999
Weiß, M., & Brehm, M. (2020). Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence. Molecules, 25 (24), 5861. https://doi.org/10.3390/molecules25245861
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| DOI
2020 | Journal Article | LibreCat-ID: 44996
Brehm, M., Thomas, M., Gehrke, S., & Kirchner, B. (2020). TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation. J. Chem. Phys., 152 (16), 164105. https://doi.org/10.1063/5.0005078
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| DOI
2020 | Journal Article | LibreCat-ID: 24100
Engelkemeier, K., Lindner, J., Bürger, J., Vaupel, K., Hartmann, M., Tiemann, M., Hoyer, K.-P., & Schaper, M. (2020). Nano-architectural complexity of zinc oxide nanowall hollow microspheres and their structural properties. Nanotechnology, 31, 095701. https://doi.org/10.1088/1361-6528/ab55bc
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| DOI
2020 | Journal Article | LibreCat-ID: 16277 | 
Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), Article 194103. https://doi.org/10.1063/5.0007045
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| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass, M., Schade, R., Kühne, T., & Plessl, C. (2020). A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–1140. https://doi.org/10.1109/SC41405.2020.00084
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| arXiv
2020 | Preprint | LibreCat-ID: 40994
Bauer, M., Steube, J., Päpcke, A., Bokareva, O., Reuter, T., Demeshko, S., Schoch, R., Hohloch, S., Meyer, F., Heinze, K., Kühn, O., & Lochbrunner, S. (2020). Janus-type dual emission of a Cyclometalated Iron(III) complex. Research Square Platform LLC.
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2020 | Journal Article | LibreCat-ID: 12878 |
Rengaraj, V., Lass, M., Plessl, C., & Kühne, T. (2020). Accurate Sampling with Noisy Forces from Approximate Computing. Computation, 8(2), Article 39. https://doi.org/10.3390/computation8020039
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| arXiv
2020 | Journal Article | LibreCat-ID: 41025
Prinz, N., Schwensow, L., Strübbe, S., Jentys, A., Bauer, M., Kleist, W., & Zobel, M. (2020). Hard X-ray-based techniques for structural investigations of CO2 methanation catalysts prepared by MOF decomposition. Nanoscale, 12(29), 15800–15813. https://doi.org/10.1039/d0nr01750g
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| DOI
2019 | Journal Article | LibreCat-ID: 25303
Xue, H., Zhang, H., Fricke, S., Lüther, M., Yang, Z., Meng, A., Bremser, W., & Li, Z. (2019). Scalable and energy-efficient synthesis of CoxP for overall water splitting in alkaline media by high energy ball milling. Sustainable Energy & Fuels, 1723–1729. https://doi.org/10.1039/c9se00607a
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| DOI
2019 | Journal Article | LibreCat-ID: 21364
Grauke, R., Schepper, R., Rabeah, J., Schoch, R., Bentrup, U., Bauer, M., & Brückner, A. (2019). Impact of Al Activators on Structure and Catalytic Performance of Cr Catalysts in Homogeneous Ethylene Oligomerization – A Multitechnique in situ/operando Study. ChemCatChem, 1025–1035. https://doi.org/10.1002/cctc.201901441
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| DOI
2019 | Journal Article | LibreCat-ID: 23619
Beal, R. E., Hagström, N. Z., Barrier, J., Gold-Parker, A., Prasanna, R., Bush, K. A., Passarello, D., Schelhas, L. T., Brüning, K., Tassone, C. J., Steinrück, H.-G., McGehee, M. D., Toney, M. F., & Nogueira, A. F. (2019). Structural Origins of Light-Induced Phase Segregation in Organic-Inorganic Halide Perovskite Photovoltaic Materials. Matter, 2, 207–219. https://doi.org/10.1016/j.matt.2019.11.001
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| DOI
2019 | Journal Article | LibreCat-ID: 23620
Cao, C., Shyam, B., Wang, J., Toney, M. F., & Steinrück, H.-G. (2019). Shedding X-ray Light on the Interfacial Electrochemistry of Silicon Anodes for Li-Ion Batteries. Accounts of Chemical Research, 52, 2673–2683. https://doi.org/10.1021/acs.accounts.9b00233
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| DOI
2019 | Journal Article | LibreCat-ID: 23621
Huang, T.-Y., Larrain, F. A., Borca, C. H., Fuentes-Hernandez, C., Yan, H., Schneider, S. A., Chou, W.-F., Rodriguez-Toro, V. A., Steinrück, H.-G., Cao, C., Sherrill, C. D., Kippelen, B., & Toney, M. F. (2019). Morphology of Organic Semiconductors Electrically Doped from Solution Using Phosphomolybdic Acid. Chemistry of Materials, 31, 6677–6683. https://doi.org/10.1021/acs.chemmater.9b01069
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| DOI
2019 | Journal Article | LibreCat-ID: 23622
Cao, C., Abate, I. I., Sivonxay, E., Shyam, B., Jia, C., Moritz, B., Devereaux, T. P., Persson, K. A., Steinrück, H.-G., & Toney, M. F. (2019). Solid Electrolyte Interphase on Native Oxide-Terminated Silicon Anodes for Li-Ion Batteries. Joule, 3, 762–781. https://doi.org/10.1016/j.joule.2018.12.013
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2019 | Conference Paper | LibreCat-ID: 23762
Schmitz, L., & Fechner, S. (2019). Generierung von Schülerfragen in lebenweltlichen Kontexten. In C. Maurer (Ed.), Naturwissenschaftliche Bildung als Grundlage für berufliche und gesellschaftliche Teilhabe (pp. 225–228). Universität Regensburg: Gesellschaft für Didaktik der Chemie und Physik, Jahrestagung Kiel 2018.
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2019 | Conference Paper | LibreCat-ID: 23763
Akman, P., & Fechner, S. (2019). Die Wahrnehmung des Abstraktionsgrades von multiplen Repräsentationen. In C. Maurer (Ed.), Naturwissenschaftliche Bildung als Grundlage für berufliche und gesellschaftliche Teilhabe. Gesellschaft für Didaktik der Chemie und Physik, Jahrestagung in Kiel 2018 (pp. 811–814). Universität Regensburg.
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