High-Performance Computing

Wissenschaftliches Rechnen an der Freien Universität Berlin
Übersicht

Die ZEDAT bietet allen Mitgliedern der Freien Universität HPC-Ressourcen an. Das Angebot umfasst folgende Bereiche:
  • Bereitstellung von Rechenkapazitäten
  • Beratung
  • Beschaffung und Wartung wissenschaftlicher Software

Dieser Dienst wird von verschiedenen Arbeitsgruppen in Anspruch genommen, unter anderem aus den Fachgebieten Chemie, Physik, Meteorologie, Neurowissenschaften, Medizin, Biologie und Wirtschaftswissenschaften.

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17.10.2017 17:01
Es gibt aktuell einer Störung des Queueing-Systems, so dass im Moment, keine Jobs angenommen werden.

17.10.2017 14:50
Soroban steht wieder zur Verfügung.

16.10.2017 16:33
Wegen einer Störung im Netzwerk ist das Einloggen aktuell nicht möglich.


Aktuelle Forschungsergebnisse

Isovalent AgIII/AgIII, AgII/AgII, Mixed-Valent AgII/AgIII, and Corrolato-Based Mixed-Valency in β,β′-Linked [Bis{corrolato-silver}]n Complexes
B. Patra, S. Sobottka, W. Sinha, B. Sarkar, S. Kar
Chem. Eur. J. 2017 DOI
Ruthenium Complexes with Strongly Electron-Donating Terpyridine Ligands: Effect of the Working Electrode on Electrochemical and Spectroelectrochemical Properties
J. Klein, A. Stuckmann, S. Sobottka, L. Suntrup, M. van der Meer, P. Hommes, H.-U. Reißig and B. Sarkar
Chem. Eur. J. 2017, 23, 12314 DOI
The Power of Ferrocene, Mesoionic Carbenes and Gold: Redox-Switchable Catalysis
S. Klenk, S. Rupf, L. Suntrup, M. van der Meer and B. Sarkar
Organometallics 2017, 36, 2026 DOI
A Divalent Pentastable Redox-Switchable Donor-Acceptor Rotaxane
H. V. Schröder, H. Hupatz, A. Achazi, S. Sobottka, B. Sarkar, B. Paulus and C. A. Schalley
Chem. Eur. J. 2017, 23, 2960 DOI
Ruthenium-Ruthenium Bonded [Bis{corrolato-ruthenium(III)}]n (n = 0, +1, -1) Complexes: Model Compounds for the Photosynthetic Special Pair
W. Sinha, M. G. Sommer, L. Hettmanczyk, B. Patra, V. Filippou, B. Sarkar and S. Kar
Chem. Eur. J. 2017, 23, 2396 DOI
Heteromultimetallic Complexes with Redox-Active Mesoionic Carbenes: Control of Donor Properties and Redox-Induced Catalysis
L. Hettmanczyk, L. Suntrup, S. Klenk, C. Hoyer and B. Sarkar
Chem. Eur. J. 2017, 23, 576 DOI
Control of Complex Formation through Peripheral Substituents in Click-Tripodal Ligands: Structural Diversity in Homo- and Heterodinuclear Cobalt-Azido Complexes
M. G. Sommer, R. Marx, D. Schweinfurth, Y. Rechkemmer, P. Neugebauer, M. van der Meer, S. Hohloch, S. Demeshko, F. Meyer, J. van Slageren and B. Sarkar
Inorg. Chem. 2017, 56, 402 DOI
Plastid genome structure and phylogenomics of Nymphaeales: conserved gene order and new insights into relationships
Michael Gruenstaeudl, Lars Nauheimer, Thomas Borsch
Plant Systematics and Evolution, 2017 DOI
Protonation/ Reduction Dynamics at the [4Fe-4S] Subsite of the Hydrogen-forming Cofactor in [FeFe]-Hydrogenases
Moritz Senger , Stefan Mebs , Jifu Duan , Olga Shulenina , Konstantin Laun , Leonie Kertess , Florian Wittkamp , Ulf-Peter Apfel , Thomas Happe , Martin Winkler , Michael Haumann, Sven Timo Stripp
Phys. Chem. Chem. Phys., 2017 DOI
Bridging Hydride at Reduced H‑Cluster Species in [FeFe]-Hydrogenases Revealed by Infrared Spectroscopy, Isotope Editing, and Quantum Chemistry
Stefan Mebs, Moritz Senger, Jifu Duan, Florian Wittkamp, Ulf-Peter Apfel, Thomas Happe, Martin Winkler, Sven T. Stripp, and Michael Haumann
J. Am. Chem. Soc. 2017, 139, 12157–12160
Effective Intermediate-Spin Iron in O2-Transporting Heme Proteins
Nils Schuth, Stefan Mebs, Dennis Huwald, Pierre Wrzolek, Matthias Schwalbe, Anja Hemschemeier, Michael Haumann
PNAS, 2017, 114, 8556-8561
Spontaneous Si-C Bond Cleavage in (TriphosSi)-Nickel Complexes
Anette Petuker, Stefan Mebs, Nils Schuth, Philipp Gerschel, Manuel Seidel, Bert Mallick, Maurice van Gastel, Michael Haumann, Ulf-Peter Apfel
Dalton Trans. 2017, 46, 907-917
Protonation and sulfido versus oxo ligation changes at the molybdenum cofactor in xanthine dehydrogenase (XDH) variants studied by X-ray absorption spectroscopy
Stefan Reschke, Stefan Mebs, Peer Schrapers, Kajsa G. V. Sigfridsson-Clauss, Ramona Kositzki, Silke Leimkühler, Michael Haumann
Inorg. Chem. 2017, 56, 2165-2176
Charge Effects on the Efflorescence in Single Levitated Droplets
Gunter Hermann, Yan Zhang, Bernhard Wassermann, Henry Fischer, Marcel Quennet, and Eckart Rühl
J. Phys. Chem. A, Article ASAP, August 16, 2017 DOI
Body Temperature Cycles Control Rhythmic Alternative Splicing in Mammals
Marco Preußner, Gesine Goldammer, Alexander Neumann, Tom Haltenhof, Pia Rautenstrauch, Michaela Müller-McNicoll, Florian Heyd
Mol Cell. 2017 Jun 22. pii: S1097-2765(17)30408-2 DOI
Sub-Paratethyan origin and Middle to Late Miocene principal diversification of the Lactucinae (Compositae: Cichorieae) inferred from molecular phylogenetics, divergence-dating and biogeographic analysis
Kilian, Norbert; Sennikov, Alexander; Wang, Ze-Huan; Gemeinholzer, Birgit; Zhang, Jian-Wen
Taxon, 66, 675–703, 23 June 2017
Ligand-Specific Restriction of Extracellular Conformational Dynamics Constrains Signaling of the M2 Muscarinic Receptor
Marcel Bermudez, Andreas Bock, Fabian Krebs, Ulrike Holzgrabe, Klaus Mohr, Martin J. Lohse and Gerhard Wolber
ACS Chem. Biol. (2017) DOI
Assimilation of pseudo-tree-ring-width observations into an atmospheric general circulation model
Walter Acevedo, Bijan Fallah, Sebastian Reich, and Ulrich Cubasch
Clim. Past, 13, 545–557, 2017 DOI
Assessing causality and delay within a frequency band
J. Breitung, S. Schreiber
Econometrics and Statistics (2017) DOI