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1259 Publications
2020 | Journal Article | LibreCat-ID: 44998
Hunold, J., J. Eisermann, Martin Brehm, and D. Hinderberger. “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water.” J. Phys. Chem. B 124 (39) (2020): 8601–9. https://doi.org/10.1021/acs.jpcb.0c04863.
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| DOI
2020 | Journal Article | LibreCat-ID: 44993
Scarbath-Evers, L., R. Hammer, D. Golze, Martin Brehm, D. Sebastiani, and W. Widdra. “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth.” Nanoscale 12 (2020): 3834–45. https://doi.org/10.1039/C9NR06592J.
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| DOI
2020 | Journal Article | LibreCat-ID: 44994
Dreßler, C., G. Kabbe, Martin Brehm, and D. Sebastiani. “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations.” J. Chem. Phys. 152 (11) (2020): 114114. https://doi.org/10.1063/1.5140635.
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| DOI
2020 | Journal Article | LibreCat-ID: 44999
Weiß, M., and Martin Brehm. “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence.” Molecules 25 (24) (2020): 5861. https://doi.org/10.3390/molecules25245861.
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| DOI
2020 | Journal Article | LibreCat-ID: 44996
Brehm, Martin, M. Thomas, S. Gehrke, and B. Kirchner. “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation.” J. Chem. Phys. 152 (16) (2020): 164105. https://doi.org/10.1063/5.0005078.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 24100
Engelkemeier, Katja, Jörg Lindner, Julius Bürger, Kathrin Vaupel, Marc Hartmann, Michael Tiemann, Kay-Peter Hoyer, and Mirko Schaper. “Nano-Architectural Complexity of Zinc Oxide Nanowall Hollow Microspheres and Their Structural Properties.” Nanotechnology 31 (2020): 095701. https://doi.org/10.1088/1361-6528/ab55bc.
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| DOI
2020 | Journal Article | LibreCat-ID: 16277 | 
Kühne, Thomas, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020). https://doi.org/10.1063/5.0007045.
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| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass, Michael, Robert Schade, Thomas Kühne, and Christian 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), 1127–40. Los Alamitos, CA, USA: IEEE Computer Society, 2020. https://doi.org/10.1109/SC41405.2020.00084.
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| arXiv
2020 | Preprint | LibreCat-ID: 40994
Bauer, Matthias, Jakob Steube, Ayla Päpcke, Olga Bokareva, Thomas Reuter, Serhiy Demeshko, Roland Schoch, et al. “Janus-Type Dual Emission of a Cyclometalated Iron(III) Complex.” Research Square Platform LLC, 2020.
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2020 | Journal Article | LibreCat-ID: 12878 |
Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation 8, no. 2 (2020). https://doi.org/10.3390/computation8020039.
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| arXiv
2020 | Journal Article | LibreCat-ID: 41022
Kirchhof, Manuel, Katrin Gugeler, Felix Richard Fischer, Michał Nowakowski, Alina Bauer, Sonia Alvarez-Barcia, Karina Abitaev, 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 39, no. 17 (2020): 3131–45. https://doi.org/10.1021/acs.organomet.0c00310.
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2020 | Journal Article | LibreCat-ID: 41015
Benedikter, Mathis, Janis Musso, Manoj K. Kesharwani, K. Leonard Sterz, Iris Elser, Felix Ziegler, Felix Fischer, 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 10, no. 24 (2020): 14810–23. https://doi.org/10.1021/acscatal.0c03978.
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| DOI
2020 | Journal Article | LibreCat-ID: 41020
Gregori, Bernhard J., Michał Nowakowski, Anke Schoch, Simon Pöllath, Josef Zweck, Matthias Bauer, and Axel Jacobi von Wangelin. “Stereoselective Chromium‐Catalyzed Semi‐Hydrogenation of Alkynes.” ChemCatChem 12, no. 21 (2020): 5359–63. https://doi.org/10.1002/cctc.202000994.
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| DOI
2020 | Journal Article | LibreCat-ID: 16311
Burkhardt, Lukas, Yannik Vukadinovic, Michał Nowakowski, Aleksandr Kalinko, Julian Rudolph, Per-Anders Carlsson, Christoph R. Jacob, and Matthias Bauer. “Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]− Revisited by X-Ray Emission and Absorption Spectroscopy.” Inorganic Chemistry, 2020, 3551–61. https://doi.org/10.1021/acs.inorgchem.9b02092.
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| DOI
2019 | Journal Article | LibreCat-ID: 25303
Xue, Hongyao, Haiqin Zhang, Sebastian Fricke, Marco Lüther, Zijiang Yang, Alan Meng, Wolfgang Bremser, and Zhenjiang Li. “Scalable and Energy-Efficient Synthesis of CoxP for Overall Water Splitting in Alkaline Media by High Energy Ball Milling.” Sustainable Energy & Fuels, 2019, 1723–29. https://doi.org/10.1039/c9se00607a.
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| DOI
2019 | Journal Article | LibreCat-ID: 21364
Grauke, Reni, Rahel Schepper, Jabor Rabeah, Roland Schoch, Ursula Bentrup, Matthias Bauer, and Angelika Brückner. “Impact of Al Activators on Structure and Catalytic Performance of Cr Catalysts in Homogeneous Ethylene Oligomerization – A Multitechnique in Situ/Operando Study.” ChemCatChem, 2019, 1025–35. https://doi.org/10.1002/cctc.201901441.
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| DOI
2019 | Journal Article | LibreCat-ID: 23619
Beal, Rachel E., Nanna Zhou Hagström, Julien Barrier, Aryeh Gold-Parker, Rohit Prasanna, Kevin A. Bush, Donata Passarello, et al. “Structural Origins of Light-Induced Phase Segregation in Organic-Inorganic Halide Perovskite Photovoltaic Materials.” Matter 2 (2019): 207–19. https://doi.org/10.1016/j.matt.2019.11.001.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 23620
Cao, Chuntian, Badri Shyam, Jiajun Wang, Michael F. Toney, and Hans-Georg Steinrück. “Shedding X-Ray Light on the Interfacial Electrochemistry of Silicon Anodes for Li-Ion Batteries.” Accounts of Chemical Research 52 (2019): 2673–83. https://doi.org/10.1021/acs.accounts.9b00233.
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| DOI
2019 | Journal Article | LibreCat-ID: 23621
Huang, Tzu-Yen, Felipe A. Larrain, Carlos H. Borca, Canek Fuentes-Hernandez, Hongping Yan, Sebastian Alexander Schneider, Wen-Fang Chou, et al. “Morphology of Organic Semiconductors Electrically Doped from Solution Using Phosphomolybdic Acid.” Chemistry of Materials 31 (2019): 6677–83. https://doi.org/10.1021/acs.chemmater.9b01069.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 23622
Cao, Chuntian, Iwnetim Iwnetu Abate, Eric Sivonxay, Badri Shyam, Chunjing Jia, Brian Moritz, Thomas P. Devereaux, Kristin A. Persson, Hans-Georg Steinrück, and Michael F. Toney. “Solid Electrolyte Interphase on Native Oxide-Terminated Silicon Anodes for Li-Ion Batteries.” Joule 3 (2019): 762–81. https://doi.org/10.1016/j.joule.2018.12.013.
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