Funded by

 

2018

  1. Bergel, A. ; Bhatale, A. ; Boehme, D. ; Gralka, P. ; Griffin, K. ; Hermanns, M.-A. ; Okanović, D. ; Pearce, O. ; u. a.: Visual Analytics Challenges in Analyzing Calling Context Trees. In: 5th International Workshop on Visual Performance Analysis, 5th International Workshop on Visual Performance Analysis. (2018)
  2. Binder, T. ; Copplestone, S. ; Mirza, A. ; Nizenkov, P. ; Ortwein, P. ; Pfeiffer, M. ; Reschke, W. ; Munz, C. D.: Load balancing strategies for the DSMC simulation of hypersonic flows using HPC. (2018)
  3. Breitsprecher, Konrad ; Holm, Christian ; Kondrat, Svyatoslav: Charge Me Slowly, I Am in a Hurry: Optimizing Charge-Discharge Cycles in Nanoporous Supercapacitors. In: ACS Nano, ACS Nano. Bd. 12 (2018), Nr. 10, S. 9733–9741
  4. Cruz-Leon, Sergio ; Vazquez-Mayagoitia, Alvaro ; Melchionna, Simone ; Schwierz, Nadine ; Fyta, Maria: Coarse-Grained Double-Stranded RNA Model from Quantum-Mechanical Calculations. In: The Journal of Physical Chemistry B, The Journal of Physical Chemistry B. Bd. 122 (2018), Nr. 32, S. 7915--7928
  5. Hirschmann, S. ; Lahnert, M. ; Schober, C. ; Brunn, M. ; Mehl, M. ; Pflüger, D.: Load-Balancing and Spatial Adaptivity for Coarse-Grained Molecular Dynamics Applications. In: High Performance Computing in Science and Engineering, High Performance Computing in Science and Engineering. Bd. 18, Springer (2018)
  6. Kirshnamoorthy, A. N. ; Oldiges, K. ; Winter, M. ; Heuer, A. ; Cekic-Laskovic, I. ; Holm, C. ; Smiatek, J.: Electrolyte solvents for high voltage lithium ion batteries: ion correlation and specific anion effects in adiponitrile. In: Physical Chemistry Chemical Physics, Physical Chemistry Chemical Physics. Bd. 20 (2018), Nr. 40, S. 25701–25715
  7. Krishnamoorthy, A. N. ; Holm, C. ; Smiatek, J.: Influence of Cosolutes on Chemical Equilibrium: a Kirkwood-Buff Theory for Ion Pair Association-Dissociation Processes in Ternary Electrolyte Solutions. In: The Journal of Physical Chemistry C, The Journal of Physical Chemistry C. Bd. 122 (2018), Nr. 19, S. 10293–10302
  8. Krone, Michael ; Grottel, Sebastian ; Reina, Guido ; Müller, Christoph ; Ertl, Thomas: 10 Years of MegaMol: The Pain and Gain of Creating Your Own Visualization Framework. In: IEEE Computer Graphics and Applications, IEEE Computer Graphics and Applications. Bd. 38 (2018), Nr. 1, S. 109--114
  9. Liu, D. ; Fyta, M.: Hybrids made of defective nanodiamonds interacting with DNA nucleobases. In: Nanotechnology, Nanotechnology. Bd. 30 (2018), Nr. 6
  10. Lotti, M. ; Pleiss, J. ; Valero, F. ; Ferrer, P.: Enzymatic production of biodiesel: strategies to overcome methanol inactivation. In: Biotechnology Journal; Special Issue: Synthetic Biology: Reports from CSHA, Biotechnology Journal; Special Issue: Synthetic Biology: Reports from CSHA. Bd. 13 (2018), Nr. 5
  11. Michalowsky, J. ; Zeman, J. ; Holm, C. ; Smiatek, J.: A polarizable MARTINI model for monovalent ions in aqueous solution. In: The Journal of Chemical Physics, The Journal of Chemical Physics. Bd. 149 (2018), Nr. 16
  12. Mwalongo, Finian ; Krone, Michael ; Reina, Guido ; Ertl, Thomas: Web-based Volume Rendering using Progressive Importance-based Data Transfer. In: Proceedings of Vision, Modeling, and Visualization (VMV), Proceedings of Vision, Modeling, and Visualization (VMV), 2018
  13. Oprzeska-Zingrebe, E. A. ; Meyer, S. ; Roloff, A. ; Kunte, H.-J. ; Smiatek, J.: Influence of compatible solute ectoine on distinct DNA structures: thermodynamic insights into molecular binding mechanisms and destabilization effects. In: Physical Chemistry Chemical Physics, Physical Chemistry Chemical Physics. Bd. 20 (2018), Nr. 40, S. 25861–25874
  14. Oprzeska-Zingrebe, Ewa Anna ; Smiatek, Jens: Aqueous ionic liquids in comparison with standard co-solutes - differences and common principles in their interaction with protein and DNA structures. In: Biophysical Reviews, Biophysical Reviews. Bd. 10 (2018), Nr. 3, S. 809–824
  15. Ortwein, P. ; Binder, T. ; Copplestone, S. ; Mirza, A. ; Nizenkov, P. ; Pfeiffer, M. ; Munz, C.-D.: A Load Balance Strategy for Hybrid Particle-Mesh Methods. (2018)
  16. Sarap, C. S. ; Partov-Azar, P. ; Fyta, M.: Optoelectronic properties of diamondoid-DNA complexes. In: ACS Applied Bio Materials, ACS Applied Bio Materials. Bd. 1 (2018), Nr. 1, S. 59–69
  17. Smiatek, J. ; Holm, C.: From the Atomistic to the Macromolecular Scale: Distinct Simulation Approaches for Polyelectrolyte Solutions. In: Handbook of Materials Modeling: Methods: Theory and Modeling, Handbook of Materials Modeling: Methods: Theory and Modeling. (2018), S. 1–15
  18. Uhlig, Frank ; Zeman, Johannes ; Smiatek, Jens ; Holm, Christian: First-Principles Parametrization of Polarizable Coarse-Grained Force Fields for Ionic Liquids. In: Journal of Chemical Theory and Computation, Journal of Chemical Theory and Computation. Bd. 14 (2018), Nr. 3, S. 1471–1486
  19. Weeber, Rudolf ; Nestler, Franziska ; Weik, Florian ; Pippig, Michael ; Potts, Daniel ; Holm, Christian: Accelerating the calculation of dipolar interactions in particle based simulations with open boundary conditions by means of the P2NFFT method. (2018)
  20. Álvarez-Barcia, S ; Russ, P ; Kästner, J ; Lamberts, T: Hydrogen transfer reactions of interstellar complex organic molecules. In: Monthly Notices of the Royal Astronomical Society, Monthly Notices of the Royal Astronomical Society. Bd. 479 (2018), Nr. 2, S. 2007--2015