Gefördert durch die

 

2017

  1. Alharbi, Naif ; Alharbi, Mohammad ; Martinez, Xavier ; Krone, Michael ; Rose, Alexander ; Baaden, Marc ; Laramee, Robert S. ; Chavent, Matthieu: Molecular Visualization of Computational Biology Data: A Survey of Surveys. In: EuroVis 2017 Short Papers, EuroVis 2017 Short Papers, 2017
  2. Alvarez-Barcia, Sonia ; Kästner, Johannes: Atom Tunneling in the Hydroxylation Process of Taurine/alpha-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations. In: JOURNAL OF PHYSICAL CHEMISTRY B, JOURNAL OF PHYSICAL CHEMISTRY B. Bd. 121, AMER CHEMICAL SOC (2017), Nr. 21, S. 5347–5354
  3. Breitsprecher, Konrad ; Abele, Manuel ; Kondrat, Svyatoslav ; Holm, Christian: The effect of finite pore length on ion structure and charging. In: The Journal of Chemical Physics, The Journal of Chemical Physics. Bd. 147 (2017), Nr. 104708
  4. Brunn, Malte ; Glass, Colin W. ; Lahnert, Michael ; Mehl, Miriam ; Pflüger, Dirk: Load balancing with p4est for Short-Range Molecular Dynamics with ESPResSo. In: Bassini, S. ; Danelutto, M. ; Dazzi, P. ; Joubert, G. R. ; Peters, F. ; Bassini, S. ; Danelutto, M. ; Dazzi, P. ; Joubert, G. R. ; Peters, F. (Hrsg.) ; Bassini, S. ; Danelutto, M. ; Dazzi, P. ; Joubert, G. R. ; Peters, F. (Hrsg.): Advances in Parallel Computing, Advances in Parallel Computing. Bd. Volume 32: Parallel Computing is Everywhere : IOS Press, 2017, S. 455–464
  5. Copplestone, S. M. ; Ortwein, P. ; Munz, C.-D. ; Avramidis, K. A. ; Jelonnek, J.: Simulation of gyrotrons using the high-order particle-in-cell code PICLas. In: European Physical Journal (Web of Conferences), European Physical Journal (Web of Conferences). Bd. 149 (2017a), Nr. 04019
  6. Copplestone, Stephen M. ; Ortwein, Philip ; Munz, Claus-Dieter: Complex-Frequency Shifted PMLs for Maxwell’s Equations With Hyperbolic Divergence Cleaning and Their Application in Particle-in-Cell Codes. In: IEEE Transactions on Plasma Science, IEEE Transactions on Plasma Science. Bd. 45 (2017b), Nr. 1, S. 2–14
  7. Datar, Adwait V. ; Fyta, Maria ; Marconi, Umberto Marini Bettolo ; Melchionna, Simone: Electrokinetic Lattice Boltzmann Solver Coupled to Molecular Dynamics:    Application to Polymer Translocation. In: Langmuir, Langmuir. Bd. 33 (2017), Nr. 42, S. 11635–11645
  8. de Oliveira, Felipe Favaro ; Antonov, Denis ; Wang, Ya ; Neumann, Philipp ; Momenzadeh, Seyed Ali ; Haeussermann, Timo ; Pasquarelli, Alberto ; Denisenko, Andrej ; u. a.: Tailoring spin defects in diamond by lattice charging. In: Nature Communications, Nature Communications. Bd. 8, Nature Publishing Group (2017), Nr. 15409
  9. Diddens, Diddo ; Lesch, Volker ; Heuer, Andreas ; Smiatek, Jens: Aqueous ionic liquids and their influence on peptide conformations: denaturation and dehydration mechanisms. In: Physical Chemistry Chemical Physics, Physical Chemistry Chemical Physics. Bd. 19 (2017), Nr. 31, S. 20430–20440
  10. Gralka, Patrick ; Grottel, Sebastian ; Staib, Joachim ; Schatz, Karsten ; Karch, Grzegorz Karol ; Hirschler, M. ; Krone, Michael ; Reina, Guido ; u. a.: 2016 IEEE Scientific Visualization Contest Winner: Visual and Structural Analysis of Point-based Simulation Ensembles. In: IEEE Computer Graphics & Applications, IEEE Computer Graphics & Applications. (2017a)
  11. Gralka, Patrick ; Schulz, Christoph ; Reina, Guido ; Weiskopf, Daniel ; Ertl, Thomas: Visual Exploration of Memory Traces and Call Stacks. In: 2017 IEEE Working Conference on Software Visualization (VISSOFT), 2017 IEEE Working Conference on Software Visualization (VISSOFT) : IEEE, 2017b, S. 54–63
  12. Han, Peng ; Antonov, Denis ; Wrachtrup, Jörg ; Bester, Gabriel: Surface-bound states in nanodiamonds. In: Physical Review B, Physical Review B. Bd. 95, American Physical Society (2017), Nr. 195428
  13. Hansen, Niels ; Markthaler, Daniel ; Gebhardt, Julia ; Jakobtorweihen, Sven: Molecular Simulations of Thermodynamic Properties for the System α‐Cyclodextrin/Alcohol in Aqueous Solution*. In: Chemie Ingenieur Technik, Chemie Ingenieur Technik. Bd. 89 (2017), Nr. 10, S. 1306–1314
  14. Hermosilla, Pedro ; Krone, Michael ; Guallar, Victor ; Vázquez, Pere-Pau ; Vinacua, Àlvar ; Ropinski, Timo: Interactive GPU-based Generation of Solvent Excluded Surfaces. In: The Visual Computer (Proceedings of CGI’2017), The Visual Computer (Proceedings of CGI’2017). Bd. 33, Springer (2017), Nr. 6, S. 869–881
  15. Hirschler, M. ; Nieken, U.: Modelling of pore formation in porous polymer membranes during phase inversion process. In: . INTERPORE - 9th International Conference on Porous Media, 08.05.-11.05.2017, Rotterdam, The Netherlands, 2017a. — Vortrag, INTERPORE - 9th International Conference on Porous Media, 08.05.-11.05.2017, Rotterdam, The Netherlands
  16. Hirschler, Manuel ; Nieken, Ulrich: Study of implicit time-integration in truly incompressible SPH. In: Proceedings of the 12th International SPHERIC Workshop, 13.-15.06.2017, Ourense, Spain, Proceedings of the 12th International SPHERIC Workshop, 13.-15.06.2017, Ourense, Spain, 2017b
  17. Hirschler, Manuel ; Oger, G. ; Nieken, Ulrich ; Le Touzé, D.: Modeling of droplet collisions using Smoothed Particle Hydrodynamics. In: International Journal of Multiphase Flow, International Journal of Multiphase Flow. Bd. 95 (2017)
  18. Hocker, Stephen ; Rapp, D. ; Schmauder, Siegfried: Molecular dynamics simulations of strengthening due to silver precipitates in copper matrix. In: Physica Status Solidi B, Physica Status Solidi B. Bd. 254 (2017), Nr. 5
  19. Hopp-Hirschler, Manuel: Modeling of porous polymer membrane formation, 2017
  20. Inci, G ; Kronenburg, A ; Weeber, R ; Pflüger, D: Langevin Dynamics Simulation of Transport and Aggregation of Soot Nano-particles in Turbulent Flows. In: Flow, Turbulence and Combustion, Flow, Turbulence and Combustion., Springer (2017), S. 1--21
  21. Kobayashi, Takeshi ; Reid, Joshua E. S. J. ; Shimizu, Seishi ; Fyta, Maria ; Smiatek, Jens: The properties of residual water molecules in ionic liquids: a comparison between direct and inverse Kirkwood-Buff approaches. In: Physical Chemistry Chemical Physics, Physical Chemistry Chemical Physics. Bd. 19 (2017), Nr. 29, S. 18924–18937
  22. Krishnamoorthy, A. N. ; Holm, C. ; Smiatek, J.: Specific ion effects for polyelectrolytes in aqueous and non-aqueous media: the importance of the ion solvation behavior. In: Soft Matter, Soft Matter. Bd. 14 (2017), Nr. 30, S. 6243–6255
  23. Krone, Michael ; Frieß, Florian ; Scharnowski, Katrin ; Reina, Guido ; Fademrecht, Silvia ; Kulschewski, Tobias ; Pleiss, Jürgen ; Ertl, Thomas: Molecular Surface Maps. In: IEEE Transactions on Visualization and Computer Graphics (Proceedings of the Scientific Visualization 2016), IEEE Transactions on Visualization and Computer Graphics (Proceedings of the Scientific Visualization 2016). Bd. 23 (2017a), Nr. 1
  24. Krone, Michael ; Reina, Guido ; Zahn, Sebastian ; Tremel, Tina ; Bahnmüller, Carsten ; Ertl, Thomas: Implicit Sphere Shadow Maps. In: IEEE PacificVis - Visualization Notes, IEEE PacificVis - Visualization Notes. Bd. 4, 2017b
  25. Krone, Michael ; Schatz, Karsten ; Hieronymus, Nora ; Müller, Christoph ; Becher, Michael ; Barthelmes, Tina ; Cooper, April ; Currle, Steffen ; u. a.: From Visualization Research to Public Presentation - Design and Realization of a Scientific Exhibition. In: Proceedings of SIGRAD 2017, Proceedings of SIGRAD 2017, 2017c
  26. Landsgesell, Jonas ; Holm, Christian ; Smiatek, Jens: Wang-Landau Reaction Ensemble Method: Simulation of Weak Polyelectrolytes and General Acid-Base Reactions. In: Journal of Chemical Theory and Computation, Journal of Chemical Theory and Computation. Bd. 13 (2017), Nr. 2, S. 852–862
  27. Markthaler, Daniel ; Zeman, Johannes ; Baz, Jörg ; Smiatek, Jens ; Hansen, Niels: Validation of Trimethylamine-N-oxide (TMAO) Force Fields Based on Thermophysical Properties of Aqueous TMAO Solutions. In: Journal of Physical Chemistry B, Journal of Physical Chemistry B. Bd. 121 (2017), Nr. 47, S. 10674--10688
  28. Michalowsky, Julian ; Schäfer, Lars V. ; Holm, Christian ; Smiatek, Jens: A refined polarizable water model for the coarse-grained MARTINI force field with long range electrostatic interactions. In: The Journal of Chemical Physics, The Journal of Chemical Physics. Bd. 146 (2017), Nr. 5
  29. Mihalkovic, Marek ; Roth, Johannes ; Trebin, Hans-Rainer: Atomic structure of a decagonal Al-Pd-Mn phase. In: Physical Review B, Physical Review B. Bd. 96, American Physical Society (2017), Nr. 214103
  30. Ortwein, P. ; Copplestone, S. M. ; Munz, C.-D. ; Marek, A. ; Jelonnek, J.: Benchmarking a high-order particle-in-cell code for the simulation of a gyrotron travelingwave tube. In: European Physical Journal (Web of Conferences), European Physical Journal (Web of Conferences). Bd. 149 (2017), Nr. 04020
  31. Pfender, Matthias ; Aslam, Nabeel ; Simon, Patrick ; Antonov, Denis ; Thiering, Gergo ; Burk, Sina ; de Oliveira, Felipe Favaro ; Denisenko, Andrej ; u. a.: Protecting a Diamond Quantum Memory by Charge State Control. In: Nano Letters, Nano Letters. Bd. 17, American Physical Society (2017), Nr. 10, S. 5931–5937
  32. Pleiss, J.: Thermodynamic activity-based interpretation of enzyme kinetics. In: Trends in Biotechnology, Trends in Biotechnology. Bd. 35 (2017a), S. 379–382
  33. Pleiss, Jürgen: Thermodynamic Activity-Based Progress Curve Analysis in Enzyme Kinetics. In: Trends in Biotechnology, Trends in Biotechnology. Bd. 36 (2017b), Nr. 3, S. 234–238
  34. Rau, Tobias ; Krone, Michael ; Reina, Guido ; Ertl, Thomas: Challenges and Opportunities using Software-defined Visualization in MegaMol. In: 7th Workshop on Visual Analytics, Information Visualization and Scientific Visualization, 7th Workshop on Visual Analytics, Information Visualization and Scientific Visualization, 2017a
  35. Rau, Tobias ; Weik, Florian ; Holm, Christian: A dsDNA model optimized for electrokinetic applications. In: Soft Matter, Soft Matter. Bd. 13 (2017b), Nr. 21, S. 3918–3926
  36. Reinhardt, Stefan ; Huber, Markus ; Dumitrescu, Otilia ; Krone, Michael ; Eberhardt, Bernhard ; Weiskopf, Daniel: Visual Debugging of SPH Simulations. In: International Conference on Information Visualisation (IV), International Conference on Information Visualisation (IV). Bd. 21, 2017, S. 117–126
  37. Roy, Subhendu ; Kästner, Johannes: Catalytic mechanism of salicylate dioxygenase : QM/MM simulations reveal the origin of unexpected regioselectivity of the ring cleavage. In: Chemistry - a European journal, Chemistry - a European journal. Bd. 23 (2017), Nr. 37, S. 8949--8962
  38. Sajadi, S. ; Hocker, Stephen ; Mora, A. ; Binkele, Peter ; Seeger, J. ; Schmauder, Siegfried: Precipitation in a copper matrix modeled by ab initio calculations and atomistic kinetic Monte Carlo simulations. In: Physica Status Solidi B, Physica Status Solidi B. Bd. 254 (2017), Nr. 4
  39. Schatz, Karsten ; Krone, Michael ; Müller, Christoph ; Schneider, Jens ; Reina, Guido ; Ertl, Thomas: Visualization of Halo Topologies in Dark Matter Simulations. In: Proceedings of TopoInVis, Proceedings of TopoInVis, 2017. — Rezensiertes Abstract
  40. Sean, David ; Landsgesell, Jonas ; Holm, Christian: Computer Simulations of Static and Dynamical Properties of Weak Polyelectrolyte Nanogels in Salty Solutions. In: Gels, Gels. Bd. 4 (2017), Nr. 1, S. 2
  41. Sivaraman, Ganesh ; Amorim, Rodrigo G. ; Scheicherb, Ralph H. ; Fyta, Maria: Insights into the detection of mutations and epigenetic markers using diamondoidfunctionalized sensors. In: RSC Advances, RSC Advances. Bd. 7 (2017), Nr. 68, S. 43064–43072
  42. Smiatek, Jens: Aqueous ionic liquids and their effects on protein structures: an overview on recent theoretical and experimental results. In: Journal of Physics: Condensed Matter, Journal of Physics: Condensed Matter. Bd. 29 (2017), Nr. 233001
  43. Smiatek, Jens ; Hansen, Niels ; Kastner, Johannes: Free Energy Calculation Methods and Rare Event Sampling Techniques for Biomolecular Simulations. In: Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis, Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis : The Royal Society of Chemistry, 2017 — ISBN 978-1-78262-429-5, S. 185--214
  44. Zeman, Johannes ; Uhlig, Frank ; Smiatek, Jens ; Holm, Christian: A coarse-grained polarizable force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate. In: Journal of Physics: Condensed Matter, Journal of Physics: Condensed Matter. Bd. 29 (2017)
  45. Zhou, Liang ; Weiskopf, Daniel: Indexed-Points Parallel Coordinates Visualization of Multivariate Correlations. In: IEEE Transactions on Visualization and Computer Graphics, IEEE Transactions on Visualization and Computer Graphics. (2017)