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1259 Publications
2020 | Journal Article | LibreCat-ID: 44998
J. Hunold, J. Eisermann, M. Brehm, and D. Hinderberger, “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water,” J. Phys. Chem. B, vol. 124 (39), pp. 8601–8609, 2020, doi: 10.1021/acs.jpcb.0c04863.
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| DOI
2020 | Journal Article | LibreCat-ID: 44993
L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, and W. Widdra, “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth,” Nanoscale, vol. 12, pp. 3834–3845, 2020, doi: 10.1039/C9NR06592J.
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| DOI
2020 | Journal Article | LibreCat-ID: 44994
C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations,” J. Chem. Phys., vol. 152 (11), p. 114114, 2020, doi: 10.1063/1.5140635.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44999
M. Weiß and M. Brehm, “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence,” Molecules, vol. 25 (24), p. 5861, 2020, doi: 10.3390/molecules25245861.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44996
M. Brehm, M. Thomas, S. Gehrke, and B. Kirchner, “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation,” J. Chem. Phys., vol. 152 (16), p. 164105, 2020, doi: 10.1063/5.0005078.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 24100
K. Engelkemeier et al., “Nano-architectural complexity of zinc oxide nanowall hollow microspheres and their structural properties,” Nanotechnology, vol. 31, p. 095701, 2020, doi: 10.1088/1361-6528/ab55bc.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 16277 | 
T. 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, Art. no. 194103, 2020, doi: 10.1063/5.0007045.
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| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
M. Lass, R. Schade, T. Kühne, and C. Plessl, “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K,” in Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), Atlanta, GA, US, 2020, pp. 1127–1140, doi: 10.1109/SC41405.2020.00084.
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| arXiv
2020 | Preprint | LibreCat-ID: 40994
M. Bauer et al., “Janus-type dual emission of a Cyclometalated Iron(III) complex.” Research Square Platform LLC, 2020.
LibreCat
2020 | Journal Article | LibreCat-ID: 12878 |
V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,” Computation, vol. 8, no. 2, Art. no. 39, 2020, doi: 10.3390/computation8020039.
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| arXiv
2020 | Journal Article | LibreCat-ID: 41022
M. Kirchhof et al., “Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions,” Organometallics, vol. 39, no. 17, pp. 3131–3145, 2020, doi: 10.1021/acs.organomet.0c00310.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 41015
M. Benedikter et al., “Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach,” ACS Catalysis, vol. 10, no. 24, pp. 14810–14823, 2020, doi: 10.1021/acscatal.0c03978.
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| DOI
2020 | Journal Article | LibreCat-ID: 41020
B. J. Gregori et al., “Stereoselective Chromium‐Catalyzed Semi‐Hydrogenation of Alkynes,” ChemCatChem, vol. 12, no. 21, pp. 5359–5363, 2020, doi: 10.1002/cctc.202000994.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 16311
L. Burkhardt et al., “Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]− Revisited by X-ray Emission and Absorption Spectroscopy,” Inorganic Chemistry, pp. 3551–3561, 2020, doi: 10.1021/acs.inorgchem.9b02092.
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| DOI
2019 | Journal Article | LibreCat-ID: 25303
H. Xue et al., “Scalable and energy-efficient synthesis of CoxP for overall water splitting in alkaline media by high energy ball milling,” Sustainable Energy & Fuels, pp. 1723–1729, 2019, doi: 10.1039/c9se00607a.
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| DOI
2019 | Journal Article | LibreCat-ID: 23619
R. E. Beal et al., “Structural Origins of Light-Induced Phase Segregation in Organic-Inorganic Halide Perovskite Photovoltaic Materials,” Matter, vol. 2, pp. 207–219, 2019, doi: 10.1016/j.matt.2019.11.001.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 23620
C. Cao, B. Shyam, J. Wang, M. F. Toney, and H.-G. Steinrück, “Shedding X-ray Light on the Interfacial Electrochemistry of Silicon Anodes for Li-Ion Batteries,” Accounts of Chemical Research, vol. 52, pp. 2673–2683, 2019, doi: 10.1021/acs.accounts.9b00233.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 23621
T.-Y. Huang et al., “Morphology of Organic Semiconductors Electrically Doped from Solution Using Phosphomolybdic Acid,” Chemistry of Materials, vol. 31, pp. 6677–6683, 2019, doi: 10.1021/acs.chemmater.9b01069.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 23622
C. Cao et al., “Solid Electrolyte Interphase on Native Oxide-Terminated Silicon Anodes for Li-Ion Batteries,” Joule, vol. 3, pp. 762–781, 2019, doi: 10.1016/j.joule.2018.12.013.
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