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1259 Publications
2020 | Journal Article | LibreCat-ID: 44998
Hunold J, Eisermann J, Brehm M, Hinderberger D. Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water. J Phys Chem B. 2020;124 (39):8601-8609. doi: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. From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth. Nanoscale. 2020;12:3834-3845. doi:10.1039/C9NR06592J
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| DOI
2020 | Journal Article | LibreCat-ID: 44994
Dreßler C, Kabbe G, Brehm M, Sebastiani D. Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations. J Chem Phys. 2020;152 (11):114114. doi:10.1063/1.5140635
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| DOI
2020 | Journal Article | LibreCat-ID: 44999
Weiß M, Brehm M. Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence. Molecules. 2020;25 (24):5861. doi:10.3390/molecules25245861
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| DOI
2020 | Journal Article | LibreCat-ID: 44996
Brehm M, Thomas M, Gehrke S, Kirchner B. TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation. J Chem Phys. 2020;152 (16):164105. doi:10.1063/5.0005078
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 24100
Engelkemeier K, Lindner J, Bürger J, et al. Nano-architectural complexity of zinc oxide nanowall hollow microspheres and their structural properties. Nanotechnology. 2020;31:095701. doi:10.1088/1361-6528/ab55bc
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| DOI
2020 | Journal Article | LibreCat-ID: 16277 | 
Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19). doi:10.1063/5.0007045
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| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass M, Schade R, Kühne T, Plessl C. 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). IEEE Computer Society; 2020:1127-1140. doi:10.1109/SC41405.2020.00084
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| arXiv
2020 | Preprint | LibreCat-ID: 40994
Bauer M, Steube J, Päpcke A, et al. Janus-type dual emission of a Cyclometalated Iron(III) complex. Published online 2020.
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2020 | Journal Article | LibreCat-ID: 12878 |
Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. Computation. 2020;8(2). doi:10.3390/computation8020039
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| arXiv
2020 | Journal Article | LibreCat-ID: 41022
Kirchhof M, Gugeler K, Fischer FR, 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. 2020;39(17):3131-3145. doi:10.1021/acs.organomet.0c00310
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| DOI
2020 | Journal Article | LibreCat-ID: 41015
Benedikter M, Musso J, Kesharwani MK, 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. 2020;10(24):14810-14823. doi:10.1021/acscatal.0c03978
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| DOI
2020 | Journal Article | LibreCat-ID: 41020
Gregori BJ, Nowakowski M, Schoch A, et al. Stereoselective Chromium‐Catalyzed Semi‐Hydrogenation of Alkynes. ChemCatChem. 2020;12(21):5359-5363. doi:10.1002/cctc.202000994
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| DOI
2020 | Journal Article | LibreCat-ID: 16311
Burkhardt L, Vukadinovic Y, Nowakowski M, et al. Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]− Revisited by X-ray Emission and Absorption Spectroscopy. Inorganic Chemistry. Published online 2020:3551-3561. doi:10.1021/acs.inorgchem.9b02092
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2019 | Journal Article | LibreCat-ID: 25303
Xue H, Zhang H, Fricke S, et al. Scalable and energy-efficient synthesis of CoxP for overall water splitting in alkaline media by high energy ball milling. Sustainable Energy & Fuels. Published online 2019:1723-1729. doi:10.1039/c9se00607a
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| DOI
2019 | Journal Article | LibreCat-ID: 21364
Grauke R, Schepper R, Rabeah J, et al. Impact of Al Activators on Structure and Catalytic Performance of Cr Catalysts in Homogeneous Ethylene Oligomerization – A Multitechnique in situ/operando Study. ChemCatChem. 2019:1025-1035. doi:10.1002/cctc.201901441
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| DOI
2019 | Journal Article | LibreCat-ID: 23619
Beal RE, Hagström NZ, Barrier J, et al. Structural Origins of Light-Induced Phase Segregation in Organic-Inorganic Halide Perovskite Photovoltaic Materials. Matter. 2019;2:207-219. doi: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 MF, Steinrück H-G. Shedding X-ray Light on the Interfacial Electrochemistry of Silicon Anodes for Li-Ion Batteries. Accounts of Chemical Research. 2019;52:2673-2683. doi:10.1021/acs.accounts.9b00233
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| DOI
2019 | Journal Article | LibreCat-ID: 23621
Huang T-Y, Larrain FA, Borca CH, et al. Morphology of Organic Semiconductors Electrically Doped from Solution Using Phosphomolybdic Acid. Chemistry of Materials. 2019;31:6677-6683. doi:10.1021/acs.chemmater.9b01069
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| DOI
2019 | Journal Article | LibreCat-ID: 23622
Cao C, Abate II, Sivonxay E, et al. Solid Electrolyte Interphase on Native Oxide-Terminated Silicon Anodes for Li-Ion Batteries. Joule. 2019;3:762-781. doi:10.1016/j.joule.2018.12.013
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