SFB 716 | Dynamische Simulation von Systemen mit großen Teilchenzahlen

Dynamic simulation of systems with large particle numbers

With the help of numerical simulations, questions about material properties, biochemistry processes and chemical engineering can be answered. Due to complex and comprehensive data their use is only possible by means of efficient algorithms, coarsening and acceleration mechanisms, improved hardware and special visualization techniques.

Focus of the collaborative research center (SFB 716) is the development of dynamic simulation methods for systems with large particle numbers for use in industrial research and further development in future.

Subprojects

VIS and VISUS contributes to the SFB 716 with the visualization of the highly complex simulation data. Further more public relation activities for this research topic are contribute by VISUS. The following subprojects are integrated into the colloborative project:



Publikationen

  1. Müller, Christoph ; Krone, Michael ; Huber, Markus ; Biener, Verena ; Herr, Dominik ; Koch, Steffen ; Reina, Guido ; Weiskopf, Daniel ; u. a.: Interactive Molecular Graphics for Augmented Reality Using HoloLens. In: Schreiber, F. ; Hofestädt, R. (Hrsg.) Journal of Integrative Bioinformatics, Journal of Integrative Bioinformatics. (2018)
  2. 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
  3. 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
  4. 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, 2017
  5. 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)
  6. Lahnert, Michael ; Burstedde, Carsten ; Holm, Christian ; Mehl, Miriam ; Rempfer, Georg ; Weik, Florian: Towards Lattice-Boltzmann on Dynamically Adaptive Grids - Minimally-Invasive Grid Exchange in ESPResSo. In: Papadrakakis, M. (Hrsg) ; Papadopoulos, V. (Hrsg) ; Stefanou, G. (Hrsg) ; Plevris, V. (Hrsg) ; Papadrakakis, M. (Hrsg) ; Papadopoulos, V. (Hrsg) ; Stefanou, G. (Hrsg) ; Plevris, V. (Hrsg) (Hrsg.) ; Papadrakakis, M. (Hrsg) ; Papadopoulos, V. (Hrsg) ; Stefanou, G. (Hrsg) ; Plevris, V. (Hrsg) (Hrsg.): ECCOMAS Congress 2016, VII European Congress on Computational Methods in Applied Sciences and Engineering., ECCOMAS Congress 2016, VII European Congress on Computational Methods in Applied Sciences and Engineering.. Bd. 2016, 2016
  7. Fávaro de Oliveira, Felipe ; Momenzadeh, S. Ali ; Antonov, Denis ; Scharpf, Jochen ; Osterkamp, Christian ; Naydenov, Boris ; Jelezko, Fedor ; Denisenko, Andrej ; u. a.: Toward Optimized Surface δ-Profiles of Nitrogen-Vacancy Centers Activated by Helium Irradiation in Diamond. In: Nano Lett., Nano Lett., 2016
  8. Kulschewski, Tobias ; Pleiss, Jürgen: Binding of solvent molecules to a protein surface in binary mixtures follows a competitive Langmuir model. In: Langmuir, Langmuir. (2016), Nr. 32
  9. Kuron, Michael ; Rempfer, Georg ; Schornbaum, Florian ; Bauer, Martin ; Godenschwager, Christian ; Holm, Christian ; de Graaf, Joost: Moving Charged Particles in Lattice Boltzmann-Based Electrokinetics. In: J. Chem. Phys, J. Chem. Phys. (2016)
  10. Kästner, Johannes ; Roy, Subhendu: Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations. In: Angewandte Chemie International Edition, Angewandte Chemie International Edition. Bd. 55 (2016), Nr. 3
  11. Rempfer, Georg ; Ehrhardt, Sascha ; Laohakunakorn, Nadanai ; Davies, Gary B. ; Keyser, Ulrich F. ; Holm, Christian ; de Graaf, Joost: Selective Trapping of DNA Using Glass Microcapillaries. In: Langmuir, Langmuir. Bd. 32 (2016c), Nr. 33
  12. Hirschler, Manuel ; Kunz, P. ; Huber, M. ; Hahn, F. ; Nieken, Ulrich: Open boundary conditions for ISPH and their application to micro-flow. In: Journal of Computational Physics, Journal of Computational Physics. (2016a)
  13. Hocker, Stephen ; Hummel, Martin ; Binkele, Peter ; Lipp, Hansjörg ; Schmauder, Siegfried: Molecular dynamics simulations of tensile tests of Ni- Cu- Mg- and Ti-alloyed aluminium nanopolycrystals. In: Computational Materials Science, Computational Materials Science. Bd. 116 (2016)
  14. Hirschmann, Steffen ; Glass, Colin ; Pflüger, Dirk: Towards understanding optimal load balancing of heterogeneous short-range molecular dynamics, Workshop on High Performance Computing and Big Data in Molecular Engineering 2016 (HBME) : Workshop on High Performance Computing and Big Data in Molecular Engineering 2016 (HBME), 2016
  15. Rempfer, Georg ; Ehrhardt, Sascha ; Holm, Christian ; de Graaf, Joost: Nanoparticle Translocation through Conical Nanopores: A Finite Element Study of Electrokinetic Transport. In: Macromolecular Theory and Simulations, Macromolecular Theory and Simulations. Bd. 25 (2016b)
  16. Bakulin, Alexander V. ; Spiridonova, T. I. ; Kulkova, Svetlana E. ; Hocker, Stephen ; Schmauder, Siegfried: Hydrogen diffusion in doped and undoped alpha-Ti: An ab-initio investigation. In: International Journal of Hydrogen Energy, International Journal of Hydrogen Energy. Bd. 41 (2016)
  17. Schmauder, Siegfried ; Schäfer, I.: (Hrsg.): Multiscale Materials Modeling - Approaches to Full Multiscaling, Angewandte Chemie International Edition : Walter de Gruyter GmbH, 2016
  18. Hirschler, Manuel ; Säckel, W. ; Nieken, Ulrich: On Maxwell–Stefan diffusion in Smoothed Particle Hydrodynamics. In: International Journal of Heat and Mass Transfer, International Journal of Heat and Mass Transfer. Bd. 103 (2016b)
  19. Sivaraman, Ganesh ; Amorim, Rodrigo G. ; Scheicher, Ralph H. ; Fyta, Maria: Diamondoid-functionalized gold nanogaps as sensors for natural, mutated, and epigenetically modified DNA nucleotides. In: Nanoscale, Nanoscale, 2016
  20. Rempfer, Georg ; Davies, Gary B. ; Holm, Christian ; de Graaf, Joost: Reducing spurious flow in simulations of electrokinetic phenomena. In: J. Chem. Phys., J. Chem. Phys. Bd. 145 (2016a), Nr. 44901
  21. Bauer, Gernot ; Lange, Alexander ; Gribova, Nadezhda ; Holm, Christian ; Groß, Joachim: Three-body effects in triplets of capped gold nanocrystals. In: Molecular Physics, Molecular Physics. (2016)
  22. Lange, Alexander ; Danecker, Fabian ; Bauer, Gernot ; Gribova, Nadezhda ; Groß, Joachim: Different ways of looking at the force between two nanocrystals. In: The Journal of Chemical Physics, The Journal of Chemical Physics. Bd. 143 (2015), Nr. 24
  23. Fyta, Maria: Threading DNA through nanopores for biosensing applications. In: J. Phys.: Cond. Matter, J. Phys.: Cond. Matter. Bd. 27 (2015), Nr. 273101
  24. Taudt, Aaron ; Arnold, Axel ; Pleiss, Jürgen: Simulation of protein association -  Kinetic pathways towards crystal contacts. In: Phys Rev E, Phys Rev E. Bd. 2015 (2015), Nr. 91
  25. Hirschler, Manuel ; Kunz, P. ; Säckel, W. ; Huber, M. ; Nieken, Ulrich: Droplet dynamics: Comparison of Smoothed Particle Hydrodynamics and experimental results. In: Proceedings of the 7th International Berlin Workshop on Transport Phenomena with Moving Boundaries and More, 30.-31.10.2014, Fortschr.Ber. VDI Reihe 3, Proceedings of the 7th International Berlin Workshop on Transport Phenomena with Moving Boundaries and More, 30.-31.10.2014, Fortschr.Ber. VDI Reihe 3., VDI Verlag (2015b), Nr. 947
  26. Bauer, Gernot ; Lange, Alexander ; Gribova, Nadezhda ; Holm, Christian ; Groß, Joachim: Effective potentials between gold nano crystals–functional dependence on temperature. In: Molecular Simulation, Molecular Simulation. Bd. 41 (2015), Nr. 14
  27. Sasso, Francesco ; Kulschewski, Tobias ; Secundo, Francesco ; Lotti, Marina ; Pleiss, Jürgen: The effect of thermodynamic properties of solvent mixtures explains the difference between methanol and ethanol in C.antarctica lipase B catalyzed alcoholysis. In: J Biotechnol, J Biotechnol. Bd. 2015 (2015), Nr. 214
  28. Grottel, Sebastian ; Krone, Michael ; Müller, Christoph ; Reina, Guido ; Ertl, Thomas: MegaMol – A Prototyping Framework for Particle-based Visualization. In: IEEE Transactions on Visualization and Computer Graphics, IEEE Transactions on Visualization and Computer Graphics. Bd. 21, IEEE (2015), Nr. 2
  29. Kulkova, Svetlana E. ; Bakulin, Alexander V. ; Kulkov, S. S. ; Hocker, Stephen ; Schmauder, Siegfried: Influence of interstitial impurities on the Griffith work in Ti-based alloys. In: Physica Scripta, Physica Scripta. Bd. 90 (2015), Nr. 94010
  30. Adhikari, Bibek ; Fyta, Maria: Towards double-functionalized small diamondoids: selective electronic band-gap tuning. In: Nanotechnology, Nanotechnology. Bd. 26 (2015), Nr. 35701
  31. Hirschler, Manuel ; Huber, M. ; Oger, G. ; Kunz, P. ; Le Touzé, D. ; Nieken, Ulrich: Modeling of quantitative droplet dynamics with coalescence-bouncing transition in a pseudo-single-phase system using ISPH and WCSPH. In: Proceedings of the 10th International SPHERIC Workshop, 16.-18.06.2015, Parma, Italy, Proceedings of the 10th International SPHERIC Workshop, 16.-18.06.2015, Parma, Italy, 2015a
  32. Lotti, Marina ; Pleiss, Jürgen ; Valero, Francisco ; Ferrer, Pau: Effects of methanol on lipases: molecular, kinetic and process issues in the production of biodiesel. In: Biotechnol J, Biotechnol J. Bd. 10 (2014)
  33. Hocker, Stephen ; Schmauder, Siegfried ; Bakulin, Alexander V. ; Kulkova, Svetlana E.: Ab initio investigation of tensile strengths of metal(111)/-Al2O3(0001) interfaces. In: Philosophical Magazine, Philosophical Magazine. Bd. 94 (2014b)
  34. Beck, F. ; Hirschler, Manuel ; Nieken, Ulrich ; Eberhard, P.: A study of truly incompressible and weakly compressible Smoothed Particle Hydrodynamics methods to model incompressible flows with free surfaces. In: Proceedings of the 85th Annual Meeting of the International Association of Applied Mathematics and Mechanics, Erlangen, Proceedings of the 85th Annual Meeting of the International Association of Applied Mathematics and Mechanics, Erlangen, 2014
  35. Grottel, Sebastian ; Heinrich, Julian ; Weiskopf, Daniel ; Gumhold, S.: Visual Analysis of Trajectories in Multi-Dimensional State Spaces. In: Computer Graphics Forum, Computer Graphics Forum. Bd. 33 (2014), Nr. 6
  36. Kulschewski, Tobias ; Sasso, Francesco ; Secundo, Francesco ; Lotti, Marina ; Pleiss, Jürgen: Effect of organic solvent and water to the catalytic activity of C.antarctica lipase B. In: Poster session during the CECAM workshop „Biological molecules under non-natural conditions“, Stuttgart, Poster session during the CECAM workshop „Biological molecules under non-natural conditions“, Stuttgart, 2014. — Unrezensiertes Poster
  37. Kesselheim, Stefan: Simulations of DNA Translocation through Nanopores, Institut für Computerphysik, PhD dissertation, 2014
  38. Bohner, Matthias ; Zeman, Johannes ; Smiatek, Jens ; Arnold, Axel ; Kästner, Johannes: Nudged-elastic band used to find reaction coordinates based on the free energy. In: J. Chem. Phys., J. Chem. Phys. Bd. 140 (2014), Nr. 74109
  39. Pleiss, Jürgen: Systematic analysis of large enzyme families:  identification of specificity- and selectivity-determining hotspots. In: ChemCatChem, ChemCatChem. Bd. 6 (2014)
  40. Sivaraman, Ganesh ; Fyta, Maria: Diamondoids as DNA methylation and mutation probes. In: Europhysics Letters, Europhysics Letters. Bd. 108 (2014b), Nr. 17005
  41. Doster, F. ; Hilfer, Rudolf: A comparison between simulation and expriment for hysteretic phenomena during two phase immiscible displacement. In: Water Resources Research, Water Resources Research. Bd. 50 (2014)
  42. Sivaraman, Ganesh ; Fyta, Maria: Derivatives of small diamondoids as biosensors for DNA nucleobases. In: Nanoscale, Nanoscale. Bd. 6 (2014a), Nr. 4225
  43. Kesselheim, Stefan ; Müller, Wojciech ; Holm, Christian: Origin of Current Blockades in Nanopore Translocation Experiments. In: Physical Review Letters, Physical Review Letters. Bd. 112 (2014), Nr. 1
  44. Maier, F.C. ; Sivaraman, Ganesh ; Fyta, Maria: The role of a diamondoid as a hydrogen donor or acceptor in probing DNA nucleobases. In: European Physical Journal E 37, European Physical Journal E 37. Bd. 95 (2014)
  45. Hocker, Stephen ; Binkele, Peter ; Schmauder, Siegfried: Precipitation in α -Fe based Fe-Cu-Ni-Mn-alloys: behaviour of Ni and Mn modelled by ab initio and kinetic Monte Carlo simulations. In: Applied Physics A, Applied Physics A. Bd. 115 (2014a)
  46. Burch, Michael ; Blascheck, Tanja ; Louka, Christine ; Weiskopf, Daniel: Visualizing Hierarchy Changes by Dynamic Indented Plots. In: Proceedings of the International Joint Proceedings of the 5th International Conference on Information Visualization Theory and Applications, IVAPP ’14, Proceedings of the International Joint Proceedings of the 5th International Conference on Information Visualization Theory and Applications, IVAPP ’14, 2014
  47. Hirschler, Manuel ; Huber, M. ; Säckel, W. ; Kunz, P. ; Nieken, Ulrich: An Application of the Cahn-Hilliard Approach to Smoothed Particle Hydrodynamics. In: Mathematical Problems in Engineering, Article-ID 694894, Mathematical Problems in Engineering, Article-ID 694894. (2014)
  48. Hilfer, Rudolf ; Lemmer, Andreas: Differential volumetry for random porous media. In: Transport in Porous Media, Transport in Porous Media. (2014)
  49. Bohner, Matthias: Using umbrella integration to find minimum free energy paths, Institut für Theoretische Chemie, PhD dissertation, 2014
  50. Antonov, Denis ; Häußermann, Timo ; Aird, Andrew ; Roth, Johannes ; Trebin, Hans-Rainer ; Müller, C. ; McGuinness, L. ; Jelezko, F. ; u. a.: Statistical investigations on nitrogen vacancy center creation. In: Appl. Phys. Lett., Appl. Phys. Lett. (2014)
  51. Maier, F.C. ; Fyta, Maria: Type-dependent identification of DNA nucleobases using diamondoids. In: ChemPhysChem, ChemPhysChem. (2014)
  52. Vlasov, I. I. ; Shiryaev, A.A. ; Rendler, T. ; Steinert, S. ; Lee, S.-Y. ; Antonov, Denis ; Vörös, M. ; Jelezko, F. ; u. a.: Molecular-sized fluorescent nanodiamonds. In: Nat. Nano, Nat. Nano. (2014)
  53. Kurzhals, Kuno ; Höferlin, Markus ; Weiskopf, Daniel: Evaluation of Attention-Guiding Video Visualization. In: Computer Graphics Forum, Computer Graphics Forum. Bd. 32 (2013), Nr. 3
  54. Kesselheim, Stefan ; Holm, Christian: Modeling DNA in Nanopores. In: Podgornik, R. ; Dean, D. S. ; Naji, A. ; Dobnikar, J. ; Podgornik, R. ; Dean, D. S. ; Naji, A. ; Dobnikar, J. (Hrsg.) ; Podgornik, R. ; Dean, D. S. ; Naji, A. ; Dobnikar, J. (Hrsg.): Electrostatics of Soft and Disordered Media, Electrostatics of Soft and Disordered Media : Pan Stanford, 2013
  55. Barthelmes, Tina: How new substances form. In: alphagalileo.org, 19.9.2013, alphagalileo.org, 19.9.2013. (2013c)
  56. Božić, Željko ; Schmauder, Siegfried ; Mlikota, Marijo ; Hummel, Martin: Fatigue Crack Growth Modelling in Welded Stiffened Panels under Cyclic Tension (ID: M15-018). In: ICF13 Bejing, ICF13 Bejing, 2013
  57. Bachthaler, Sven: Interactive Visual Analysis of Vector Fields, Visualisierungsinstitut der Universität Stuttgart, PhD dissertation, 2013
  58. Kulschewski, Tobias ; Sasso, Francesco ; Secundo, Francesco ; Lotti, Marina ; Pleiss, Jürgen: Molecular mechanism of deactivation of C. antarctica lipase B by methanol. In: Journal of Biotechnology, Journal of Biotechnology. Bd. 168 (2013a), Nr. 4
  59. Arnold, Axel ; Breitsprecher, K. ; Fahrenberger, Florian ; Kesselheim, Stefan ; Lenz, Olaf ; Holm, Christian: Efficient algorithms for electrostatic interactions including dielectric contrasts. In: Entropy, Entropy. Bd. 15 (2013a)
  60. Barthelmes, Tina: Stuttgart researchers simulate processes in bubble column. In: cosmeticsdesign-europe.com, 24.9.2013, cosmeticsdesign-europe.com, 24.9.2013. (2013e)
  61. Barthelmes, Tina: Simulation: Wie neue Stoffe entstehen. In: materialica.de, 9.9.2013, materialica.de, 9.9.2013. (2013d)
  62. Kulschewski, Tobias ; Sasso, Francesco ; Secundo, Francesco ; Lotti, Marina ; Pleiss, Jürgen: The Effect of organic solvent and water to the catalytic acticity of C.antarctica lipase B. In: Poster session during the Protein Engineering conference, Chester, Poster session during the Protein Engineering conference, Chester, 2013b. — Unrezensiertes Poster
  63. Lemmer, Andreas ; Hilfer, Rudolf: Parallel domain decomposition method with non-blocking communication for flow in porous media. In: Journal of Computational Physics, Journal of Computational Physics. (2013)
  64. Siyushev, P. ; Pinto, H. ; Vörös, M. ; Gali, A. ; Jelezko, F. ; Wrachtrup, Jörg: Optically Controlled Switching of the Charge State of a Single Nitrogen-Vacancy Center in Diamond at Cryogenic Temperatures. In: Phys. Rev. Lett., Phys. Rev. Lett. (2013)
  65. Bohner, Matthias ; Meisner, Jan ; Kästner, Johannes: A Quadratically-Converging Nudged Elastic Band Optimizer. In: Journal of Chemical Theory and Computation, Journal of Chemical Theory and Computation. (2013)
  66. Barthelmes, Tina: Stuttgarter Forscher simulieren Prozesse in Blasensäulen. In: idw-online.de, 5.9.2013, idw-online.de, 5.9.2013. (2013f)
  67. Heinrich, Julian ; Weiskopf, Daniel: Parallel-Coordinates Art. In: Proceedings of the IEEE VIS Arts Program (VISAP), Proceedings of the IEEE VIS Arts Program (VISAP), 2013a
  68. Barthelmes, Tina: How New Substances Form: Learning to Control and Optimize Processes. In: sciencedaily.com, 19.9.2013, sciencedaily.com, 19.9.2013. (2013b)
  69. Fyta, Maria: Nitrogen-Vacancy Centers and Dopants in Ultrathin Diamond Films: Electronic Structure. In: J. Phys. Chem. C, J. Phys. Chem. C. Bd. 117 (2013), Nr. 2376
  70. Havlik, J. ; Petrakova, V. ; Rehor, I. ; Petrak, V. ; Gulka, M. ; Stursa, J. ; Kucka, J. ; Ralis, J. ; u. a.: Boosting nanodiamond fluorescence: towards development of brighter probes. In: Nanoscale, Nanoscale. (2013)
  71. Arnold, Axel ; Lenz, Olaf ; Kesselheim, Stefan ; Weeber, Rudolf ; Fahrenberger, Florian ; Röhm, Dominic ; Kosovan, P. ; Holm, Christian: ESPResSo 3.1 - Molecular Dynamics Software for Coarse-Grained Models. In: Griebel, M. ; Schweitzer, M. A. ; Griebel, M. ; Schweitzer, M. A. (Hrsg.) ; Griebel, M. ; Schweitzer, M. A. (Hrsg.): Meshfree Methods for Partial Differential Equations VI, Lecture Notes in Computational Science and Engineering, Meshfree Methods for Partial Differential Equations VI, Lecture Notes in Computational Science and Engineering. 89. Aufl. : Springer, 2013b
  72. Kulkova, Svetlana E. ; Bakulin, Alexander V. ; Hocker, Stephen ; Schmauder, Siegfried ; Chulkov, E.: Theoretical Study of Adhesion at the Metal–Zirconium Dioxide Interfaces. In: Technical Physics, Technical Physics. Bd. 58 (2013), Nr. 3
  73. Kulschewski, Tobias ; Pleiss, Jürgen: A molecular dynamics study of liquid aliphatic alcohols: simulation of density and self-diffusion coefficient using a modified OPLS force field. In: Molecular Simulation, Molecular Simulation. Bd. 39 (2013), Nr. 9
  74. Hirschler, Manuel ; Huber, M. ; Säckel, W. ; Nieken, Ulrich: A Fourth-Order Derivation for Smoothed Particle Hydrodynamics to Model Thermodynamically-based Phase Decomposition. In: Proceedings of the 3th International Conference on Particle-Based Methods, Particles 2013, 18.-20.09.2013, Stuttgart, Germany, Proceedings of the 3th International Conference on Particle-Based Methods, Particles 2013, 18.-20.09.2013, Stuttgart, Germany, 2013a
  75. Hirschler, Manuel ; Huber, M. ; Säckel, W. ; Nieken, Ulrich: Modeling of Phase Decomposition Using a Fourth-Order Derivation for SPH. In: Proceedings of the 8th International SPHERIC Workshop, 04.-06.06.2013, Sintef, Trondheim, Norway, Proceedings of the 8th International SPHERIC Workshop, 04.-06.06.2013, Sintef, Trondheim, Norway, 2013b
  76. Heinrich, Julian ; Weiskopf, Daniel: State of the Art of Parallel Coordinates. In: Association, E. ; Association, E. (Hrsg.) ; Association, E. (Hrsg.): STAR Proceedings of Eurographics 2013, STAR Proceedings of Eurographics 2013, 2013b
  77. Barthelmes, Tina: Blasensäulen - Wie neue Stoffe entstehen. In: chemie.de, 13.9.2013, chemie.de, 13.9.2013. (2013a)
  78. Barthelmes, Tina: Wie neue Stoffe entstehen. In: analytik-news.de, 6.9.2013, analytik-news.de, 6.9.2013. (2013h)
  79. Barthelmes, Tina: Vorgänge in Blasensäulen besser analysieren. In: Process online, 05.09.2013, Process online, 05.09.2013. (2013g)
  80. Chakrabarti, Rajarshi ; Kesselheim, Stefan ; Kosovan, P. ; Holm, Christian: Tracer diffusion in a crowded cylindrical channel. In: Phys Rev E, Phys Rev E. Bd. 87 (2013)
  81. Hirschler, Manuel ; Keller, F. ; Huber, M. ; Säckel, W. ; Nieken, Ulrich: Ein gitterfreies Berechnungsverfahren zur Simulation von Koaleszenz in Mehrphasensystemen. In: Chemie Ingenieur Technik, Chemie Ingenieur Technik. (2013c)
  82. Kurzhals, Kuno ; Weiskopf, Daniel: Space-Time Visual Analytics of Eye-Tracking Data for Dynamic Stimuli. In: IEEE Transactions on Visualization and Computer Graphics (TVCG), IEEE Transactions on Visualization and Computer Graphics (TVCG). Bd. 12 (2013), Nr. 19
  83. Rempfer, Georg: A Lattice Model for Electrokinetics, Master’s Thesis, Institute for Computational Physics, University of Stuttgart, Master thesis, 2013
  84. Vehlow, Corinna ; Reinhardt, Thomas ; Weiskopf, Daniel: Visualizing Fuzzy Overlapping Communities in Networks. In: IEEE (Hrsg.) IEEE Transactions on Visualization and Computer Graphics, IEEE Transactions on Visualization and Computer Graphics. Bd. 19 (2013), Nr. 12
  85. Ergenzinger, Christian ; Seifried, Robert ; Eberhard, Peter: A Discrete Element Model for Degradation of Ballast Tracks. In: PAMM Proceedings in Applied Mathematics and Mechanics, PAMM Proceedings in Applied Mathematics and Mechanics. Bd. 12 (2012), Nr. 1
  86. Kulkova, Svetlana E. ; Hocker, Stephen ; Schmauder, Siegfried ; Bakulin, Alexander V. ; Kulkov, S. S.: Hydrogen Sorption in Titanium Alloys with a Symmetric Σ5(310) Tilt Grain Boundary and a (310) Surface. In: Journal of Experimental and Theoretical Physics, Journal of Experimental and Theoretical Physics. Bd. 115 (2012b), Nr. 3
  87. Heinrich, Julian ; Luo, Yuan ; Kirkpatrick, Arthur E. ; Weiskopf, Daniel: Evaluation of a Bundling Technique for Parallel Coordinates. In: Proceedings of International Conference on Information Visualization Theory and Applications, Proceedings of International Conference on Information Visualization Theory and Applications. (2012)
  88. Bohner, Matthias ; Kästner, Johannes: An algorithm to find minimum free-energy paths using umbrella integration. In: Journal of Chemical Physics, Journal of Chemical Physics. Bd. 137 (2012)
  89. Molnar, David ; Binkele, Peter ; Hocker, Stephen ; Schmauder, Siegfried: Atomistic multiscale simulations on the anisotropic tensile behaviour of copper-alloyed α-iron at different states of thermal ageing. In: Philosophical Magazine, Philosophical Magazine. Bd. 92 (2012)
  90. Röhm, Dominic ; Arnold, Axel: Lattice Boltzmann simulations on GPUs with ESPResSo. In: The European Physical Journal-Special Topics, The European Physical Journal-Special Topics. Bd. 210, Springer (2012), Nr. 1
  91. Kästner, Johannes: Umbrella Integration with Higher-Order Correction Terms. In: Journal of Chemical Physics, Journal of Chemical Physics. Bd. 136 (2012)
  92. Kulkova, Svetlana E. ; Bakulin, Alexander V. ; Chulkov, E. ; Hocker, Stephen ; Schmauder, Siegfried: First-principles study of the hydrogen absorption at Σ5 symmetrical tilt grain boundary in B2-TiFe alloy. In: International Journal of Hydrogen Energy, International Journal of Hydrogen Energy. Bd. 37 (2012a)
  93. Kulschewski, Tobias ; Pleiss, Jürgen: Simulation of enzymes in organic solvents. In: S, L. ; UT, B. ; S, L. ; UT, B. (Hrsg.) ; S, L. ; UT, B. (Hrsg.): Protein Engineering Handbook, Protein Engineering Handbook. 3. Aufl. : Wiley-VCH., 2012
  94. Grotz, B. ; Hauf, M. V. ; Dankerl, M. ; Naydenov, B. ; Pezzagna, S. ; Meijer, J. ; Jelezko, F. ; Wrachtrup, Jörg ; u. a.: Charge state manipulation of qubits in diamond. In: Nat. Commun., Nat. Commun. (2012)
  95. Hutt, Meike ; Kulschewski, Tobias ; Pleiss, Jürgen: Molecular modelling of the mass density of single proteins. In: Journal of Biomolecular Structure and Dynamics, Journal of Biomolecular Structure and Dynamics. Bd. 30 (2012), Nr. 3
  96. Pleiss, Jürgen: Rational design of enzymes. In: K, D. ; H, G. ; O, M. ; K, D. ; H, G. ; O, M. (Hrsg.) ; K, D. ; H, G. ; O, M. (Hrsg.): Enzyme catalysis in organic synthesis, Enzyme catalysis in organic synthesis : Wiley-VCH, 2012
  97. Wafai, Amer ; Glass, Colin ; Niethammer, Christoph: Portable Codes on Many-Core Architectures. In: Keller, R. ; Kramer, D. ; Weiß, J.-P. (Hrsg.) Lecture Notes in Computer Science (LNCS) - Facing the Multicore-Challenge III, Lecture Notes in Computer Science (LNCS) - Facing the Multicore-Challenge III. Bd. 7686, Springer (2012)
  98. Arnold, Axel ; Lenz, Olaf ; Kesselheim, Stefan ; Weeber, Rudolf ; Fahrenberger, Florian ; Röhm, Dominic ; Kosovan, P. ; Holm, Christian: ESPResSo 3.1 - Molecular Dynamics Software for Coarse-Grained Models. In: Griebel, M. ; Schweitzer, M. A. ; Griebel, M. ; Schweitzer, M. A. (Hrsg.) ; Griebel, M. ; Schweitzer, M. A. (Hrsg.): Lecture Notes in Computational Science and Engineering, Lecture Notes in Computational Science and Engineering. 89. Aufl. : Springer, 2012
  99. Weik, Florian: Implementation of an improved P3M algorithm, University of Stuttgart, Institute for Computational Physics, Master thesis, 2011
  100. Gribova, Nadezhda ; Holm, Christian ; Groß, Joachim: Interactions between capped gold nanocrystals: three-body effects. In: Poster session during Jülich Soft Matter Days 2011 in Gustav-Stresemann-Institut, Bonn, Germany, Poster session during Jülich Soft Matter Days 2011 in Gustav-Stresemann-Institut, Bonn, Germany, 2011. — Nicht rezensiert
  101. Doster, F. ; Hilfer, Rudolf: Generalized Buckley-Leverett theory for two phase flow in porous media. In: New Journal of Physics, New Journal of Physics. Bd. 13 (2011)
  102. Horsch, Martin ; Lin, Z. ; Windmann, T. ; Hasse, Hans ; Vrabec, Jadran: The air pressure effect on the homogeneous nucleation of carbon dioxide by molecular simulation. In: Atmospheric Research 101, Atmospheric Research 101. (2011)
  103. Pleiss, Jürgen: Protein design in metabolic engineering and synthetic biology. In: Curr.Opin.Biotech., Curr.Opin.Biotech. Bd. 22 (2011)
  104. Hilfer, Rudolf ; Zauner, Thomas: High precision synthetic computed tomography of reconstructed porous media. In: Phys.Rev.E, Phys.Rev.E. Bd. 84 (2011)
  105. Shenderova, O. A. ; Vlasov, I. I. ; Turner, S. ; Van Tendeloo, G. ; Orlinskii, S. B. ; Shiryaev, A.A. ; Khomich, A. A. ; Sulyanov, S. N. ; u. a.: Nitrogen Control in Nanodiamond Produced by Detonation Shock-Wave-Assisted Synthesis (2011)
  106. Hecht, Martin ; Harting, Jens: Implementation of on-site velocity boundary conditions for D3Q19 lattice Boltzmann simulations. In: J. Stat. Mech: Theor. Exp., J. Stat. Mech: Theor. Exp. (2010)
  107. Horsch, Martin ; Heitzig, M. ; Dan, Calin ; Harting, Jens ; Hasse, Hans ; Vrabec, Jadran: Contact angle dependence on the fluid-wall dispersive energy. In: Langmuir, Langmuir. (2010), Nr. 26
  108. Harting, Jens ; Kunert, Christian ; Hyväluoma, Jari: Lattice Boltzmann simulations in microfluidics: probing the no-slip boundary condition in hydrophobic, rough, and surface nanobubble laden microchannels. In: Microfluidics and Nanofluidics, Microfluidics and Nanofluidics. Bd. 8 (2010), Nr. 1
  109. Lehmann, G. C. ; Dubberke, F. ; Horsch, Martin ; Huang, Yow-Lin ; Miroshnichenko, S. ; Pflock, R. ; Sonnenrein, G. ; Vrabec, Jadran: Research on the behavior of liquid fluids atop superhydrophobic gas-bubbled surfaces. In: (Ed.):, A. K. (Hrsg.) Sixth International Conference on Computational Fluid Dynamics, Sixth International Conference on Computational Fluid Dynamics., VVM Publishing Co. (2010)
  110. Rempfer, Georg: Lattice-Boltzmann Simulations in Complex Geometries, Bachelor Thesis, Institute for Computational Physics, University of Stuttgart, Master thesis, 2010
  111. Horsch, Martin ; Vrabec, Jadran: Grand canonical steady-state simulation of nucleation. In: The Journal of Chemical Physics, The Journal of Chemical Physics. (2009a), Nr. 131
  112. Horsch, Martin ; Miroshnichenko, S. ; Vrabec, Jadran: Steady-state molecular dynamics simulation of vapour to liquid nucleation with McDonald’s dæmon. In: Journal of Physical Studies (L’viv), Journal of Physical Studies (L’viv). (2009), Nr. 13
  113. Hecht, Martin ; Harting, Jens: Computational Steering of Cluster Formation in Brownian Suspensions. In: Computers & Mathematics with Applications, Computers & Mathematics with Applications. Bd. 58 (2009a), Nr. 995
  114. Grottel, Sebastian ; Reina, Guido ; Ertl, Thomas: Optimized Data Transfer for Time-dependent, GPU-based Glyphs. In: Proceedings of IEEE Pacific Visualization Symposium 2009, Proceedings of IEEE Pacific Visualization Symposium 2009, 2009
  115. Horsch, Martin ; Vrabec, Jadran: Steady-state simulation of homogeneous vapor to liquid nucleation in the grand canonical ensemble “by the intervention of intelligent beings”. In: Poster session at Foundations of Molecular Modeling and Simulation (FOMMS) 2009, Blaine, WA, USA, 14. Juli 2009, Poster session at Foundations of Molecular Modeling and Simulation (FOMMS) 2009, Blaine, WA, USA, 14. Juli 2009, 2009b. — Nicht rezensiert
  116. Hecht, Martin ; Harting, Jens: Using computational steering to explore the parameter space of stability in a suspension. In: Nagel, W. ; und M. Resch, D. K. ; Nagel, W. ; und M. Resch, D. K. (Hrsg.) ; Nagel, W. ; und M. Resch, D. K. (Hrsg.): High Performance Computing in Science and Engineering ’09, High Performance Computing in Science and Engineering ’09 : Springer, 2009b
  117. Gali, A. ; Fyta, Maria ; Kaxiras, E.: Ab initio supercell calculations on nitrogen-vacancy center in  diamond: Electronic structure and hyperfine tensors. In: Phys. Rev. B, Phys. Rev. B. (2008)
  118. Horsch, Martin ; Vrabec, Jadran: Steady-state molecular dynamics simulation of supersaturated vapour near the spinodal line. In: Poster session during Nonequilibrium Statistical Mechanics and Nonlinear Physics (MEDYFINOL’08), Punta del Este, Uruguay, 1. Dezember 2008, Poster session during Nonequilibrium Statistical Mechanics and Nonlinear Physics (MEDYFINOL’08), Punta del Este, Uruguay, 1. Dezember 2008, 2008. — Nicht rezensiert
  119. Harting, Jens: Mesoscopic simulations of multiphase flows (Habilitation), Department of Physics, University of Stuttgart, PhD dissertation, 2008