SFB 716 | Dynamische Simulation von Systemen mit großen Teilchenzahlen

Mit Computersimulationen lassen sich vielfältige Fragen zu hochkomplexen Vorgängen aus Natur und Technik schnell und kostengünstig beantwortet werden. Teilweise werden Untersuchungen auf diese Weise überhaupt erst möglich. Um realistisch, ausreichend lange und umfangreich zu simulieren, sind enorme Datenmengen zu verarbeiten. Das stellt eine große Herausforderung für die Forschung in verschiedensten Fachbereichen dar.

Das Team des Sonderforschungsbereiches (SFB) 716 der Universität Stuttgart entwickelt Werkzeuge für Teilchensimulationen, bei denen jedes Teilchen eines Systems exakt abgebildet wird. Ihre Vision ist es, den stetig steigenden Anforderungen gerecht zu werden und das Potential dieser Methodik künftig in der industriellen Forschung und Ent­wicklung nutzbar zu machen.

Teilprojekte

VIS und VISUS trägt im SFB 716 vor allem durch die Visualisierung der komplexen Simulationsdaten bei. Darüber hinaus trägt sie die Öffentlichkeitsarbeit für dieses Forschungsthema. Die Institute sind mit folgenden Teilprojekten eingebunden:



Publikationen

  1. Smiljanic, Milena ; Kronenburg, Andreas ; Weeber, Rudolf ; Holm, Christian ; Pflüger, Dirk: Towards a coarse-grained approach of nanoparticle  agglomeration, 2018
  2. Cooper, April M. ; Hallmen, Philipp P. ; Kästner, Johannes: Potential energy surface interpolation with neural networks for instanton rate calculations. In: The Journal of Chemical Physics, The Journal of Chemical Physics. Bd. 148 (2018), Nr. 094106
  3. Sarap, C.S. ; Adhikari, B. ; Meng, S. ; Uhlig, F. ; Fyta, M.: Optical Properties of Single- and Double-Functionalized Small Diamondoids. In: The Journal of Physical Chemistry A, The Journal of Physical Chemistry A. Bd. 2018 122 (2018), Nr. 14, S. 3583–3593
  4. Oprzeska-Zingrebe, E. A. ; Smiatek, J.: Preferential binding of urea to single-stranded DNA structures: a molecular dynamics study. In: Biophysical Journal, Biophysical Journal. Bd. 10 (2018b), Nr. 114 (7), S. 1551–1562
  5. 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)
  6. Zander, C. ; Hopp-Hirschler, M. ; Nieken, U.: Mesoscopic simulation and characterization of the morphological evolution in phase separating fluid mixtures. In: Computational Material Science, Computational Material Science. (2018), Nr. 149, S. 267–281
  7. Ferrario, Valerio ; Hansen, Niels ; Pleiss, Jürgen: Interpretation of cytochrome P450 monooxygenase kinetics by modeling of thermodynamic activity. In: Journal of Inorganic Biochemistry, Journal of Inorganic Biochemistry. Bd. 183 (2018)
  8. Eisfeld, Eugen ; Roth, Johannes: Atomistic simulations of ultra-short pulse laser ablation of aluminum: validity of the Lambert-Beer law. In: Pfeffer, M. (Hrsg.) Advanced Optical Technologies, Advanced Optical Technologies. Bd. 7 (2018), Nr. 3, S. 189–196
  9. Ferrario, V. ; Pleiss, J.: Simulation of protein diffusion: a sensitive probe of protein-solvent interactions. In: Journal of Biomolecular Structure and Dynamics, Journal of Biomolecular Structure and Dynamics. (2018)
  10. Hirschmann, Steffen ; Glass, Colin W. ; Pflüger, Dirk: Load-balancing and Hybrid Parallelization for Simulations with Large Particle Numbers (Lightning Talk). In: IXPUG Middle East Conference 2018 at KAUST, Thuwal, Saudi Arabia, IXPUG Middle East Conference 2018 at KAUST, Thuwal, Saudi Arabia. (2018)
  11. Oprzeska-Zingrebe, E. A. ; Smiatek, J.: 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 (2018a), Nr. 3, S. 809–824
  12. Sadeghi, R. ; Shadloo, M. S. ; Hopp-Hirschler, M. ; Hadjadj, A. ; Nieken, U.: Three-dimensional lattice Boltzmann simulations of high density ratio two-phase flows in porous media. In: Computers and Mathematics with Applications, Computers and Mathematics with Applications. (2018)
  13. 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
  14. 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
  15. 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
  16. 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, IEEE Transactions on Visualization and Computer Graphics. Bd. 23 (2017), S. 701–710
  17. 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
  18. 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)
  19. 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
  20. Pleiss, J.: Thermodynamic activity-based interpretation of enzyme kinetics. In: Trends in Biotechnology, Trends in Biotechnology. Bd. 35 (2017a), S. 379–382
  21. 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
  22. 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
  23. Rau, Tobias ; Weik, Florian ; Holm, Christian: A dsDNA model optimized for electrokinetic applications. In: Soft Matter, Soft Matter. (2017), Nr. 13, S. 3918–3926
  24. 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
  25. 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
  26. 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
  27. Hopp-Hirschler, Manuel: Modeling of porous polymer membrane formation, PhD dissertation, 2017
  28. 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)
  29. 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
  30. 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
  31. Hahn, Marc Benjamin ; Uhlig, Frank ; Solomun, Tihomir ; Smiatek, Jens ; Sturm, Heinz: Combined influence of ectoine and salt: spectroscopic and numerical evidence for compensating effects on aqueous solutions. In: Physical Chemistry Chemical Physics, Physical Chemistry Chemical Physics. Bd. 18, The Royal Society of Chemistry (2016), Nr. 41, S. 28398--28402
  32. 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
  33. Kulschewski, Tobias ; Pleiss, Jürgen: Binding of solvent molecules to a protein surface in binary mixtures follows a competitive Langmuir model. In: Langmuir, Langmuir. Bd. 32 (2016), S. 8960–8968
  34. Natterer, Andreas ; Adhikari, Bibek ; Fyta, Maria: Complexes of carbene-functionalized diamondoids and metal atoms: Electronic properties. In: Journal of Organometallic Chemistry, Journal of Organometallic Chemistry. Bd. 815–816 (2016), S. 8–15
  35. 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)
  36. Pfeiffer, M. ; Copplestone, S. ; Binder, T. ; Fasoulas, S. ; Munz, C.-D.: Comparison of plasma plume expansion simulations using fully kinetic electron treatment and electron fluid models Proceeding. In: AIP Conference Proceedings, AIP Conference Proceedings. Bd. 1786 (2016), Nr. 130005
  37. 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
  38. Pleiss, Jürgen ; Zeil, Catharina: Reply to „The Curious Case of TEM-116“. In: ANTIMICROBIAL AGENTS AND CHEMOTHERAPY, ANTIMICROBIAL AGENTS AND CHEMOTHERAPY. Bd. 60 (2016), S. 7001–7001
  39. 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
  40. Sivaraman, Ganesh ; Amorim, Rodrigo G. ; Scheicher, Ralph H. ; Fyta, Maria: Benchmark investigation of diamondoid-functionalized electrodes for nanopore DNA sequencing. In: NANOTECHNOLOGY, NANOTECHNOLOGY. Bd. 27, IOP PUBLISHING LTD (2016a), Nr. 41
  41. Adhikari, Bibek ; Sivaraman, Ganesh ; Fyta, Maria: Diamondoid-based molecular junctions: a computational study. In: NANOTECHNOLOGY, NANOTECHNOLOGY. Bd. 27. TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND, IOP PUBLISHING LTD (2016), Nr. 48
  42. 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)
  43. León, Sergio Cruz ; Prentiss, Mara ; Fyta, Maria: Binding energies of nucleobase complexes: Relevance to homology recognition of DNA. In: Physical Review E, Physical Review E. Bd. 93 (2016), Nr. 6, S. 062410
  44. Binder, T. ; Copplestone, S. ; Fasoulas, S. ; Kleinert, J. ; Mirza, A. ; Nizenkov, P. ; Pfeiffer, M. ; Reschke, W.: Recent developments of DSMC within the reactive plasma flow solver PICLas. In: AIP Conference Proceedings, AIP Conference Proceedings. Bd. 1786 (2016a), Nr. 130003
  45. 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)
  46. 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
  47. 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)
  48. 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)
  49. Schmauder, Siegfried ; Schäfer, I.: (Hrsg.): Multiscale Materials Modeling - Approaches to Full Multiscaling, Angewandte Chemie International Edition : Walter de Gruyter GmbH, 2016
  50. 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)
  51. Zeil, Catharina ; Widmann, Michael ; Fademrecht, Silvia ; Vogel, Constantin ; Pleiss, Jürgen: Microdiversity of TEM β-lactamases: a network analysis of sequence-function relationships and exploration of sequence space. In: Antimicrob Agents Ch, Antimicrob Agents Ch. Bd. 60 (2016), S. 2709–2717
  52. Weik, Florian ; Kesselheim, Stefan ; Holm, Christian: A coarse-grained DNA model for the prediction of current signals in DNA translocation experiments. In: The Journal of Chemical Physics, The Journal of Chemical Physics. Bd. 145, AIP Publishing (2016), Nr. 19, S. 194106
  53. 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, 2016b
  54. 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
  55. 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)
  56. Binder, T. ; Copplestone, S. ; Fasoulas, S. ; Mirza, A. ; Munz, C.-D. ; Nizenkov, P. ; Ortwein, P. ; Pfeiffer, M.: Coupled PIC-DSMC Simulations of a Laser-Driven Plasma Expansion Incollection. In: Nagel, W. E. ; Kröner, D. H. ; Resch, M. M. ; Nagel, W. E. ; Kröner, D. H. ; Resch, M. M. (Hrsg.) ; Nagel, W. E. ; Kröner, D. H. ; Resch, M. M. (Hrsg.): High Performance Computing in Science and Engineering, High Performance Computing in Science and Engineering. Bd. 15 : Springer, 2016b — ISBN 978-3-319-24633-8
  57. 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
  58. Fyta, Maria: Threading DNA through nanopores for biosensing applications. In: JOURNAL OF PHYSICS-CONDENSED MATTER, JOURNAL OF PHYSICS-CONDENSED MATTER. Bd. 27, IOP PUBLISHING LTD (2015), Nr. 27
  59. Taudt, Aaron ; Arnold, Axel ; Pleiss, Jürgen: Simulation of protein association -  Kinetic pathways towards crystal contacts. In: Phys Rev E, Phys Rev E. Bd. 91 (2015), Nr. 91, S. 033311
  60. 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
  61. Hahn, Marc Benjamin ; Solomun, Tihomir ; Wellhausen, Robert ; Hermann, Sabrina ; Seitz, Harald ; Meyer, Susann ; Kunte, Hans-Jörg ; Zeman, Johannes ; u. a.: Influence of the Compatible Solute Ectoine on the Local Water Structure: Implications for the Binding of the Protein G5P to DNA. In: Journal of Physical Chemistry B, Journal of Physical Chemistry B. Bd. 119 (2015), Nr. 49, S. 15212--15220
  62. Binder, T. ; Copplestone, S. ; Fasoulas, S. ; Mirza, A. ; Munz, C.-D. ; Nizenkov, P. ; Ortwein, P. ; Pfeiffer, M. ; u. a.: Parallel Performance of a Discontinuous Galerkin Spectral Element Method Based PIC-DSMC Solver Incollection. In: Nagel, W. E. ; Kröner, D. H. ; Resch, M. M. ; Nagel, W. E. ; Kröner, D. H. ; Resch, M. M. (Hrsg.) ; Nagel, W. E. ; Kröner, D. H. ; Resch, M. M. (Hrsg.): High Performance Computing in Science and Engineering, High Performance Computing in Science and Engineering. Bd. 14 : Springer, 2015 — ISBN 978-3-319-10810-0
  63. 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
  64. 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: Journal of biotechnology, Journal of biotechnology. Bd. 2015 (2015), Nr. 214, S. 1–8
  65. 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
  66. 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
  67. Adhikari, Bibek ; Fyta, Maria: Towards double-functionalized small diamondoids: selective electronic band-gap tuning. In: Nanotechnology, Nanotechnology. Bd. 26 (2015), Nr. 35701
  68. 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
  69. Lotti, Marina ; Pleiss, Jürgen ; Valero, Francisco ; Ferrer, Pau: Effects of methanol on lipases: molecular, kinetic and process issues in the production of biodiesel. In: Biotechnology Journal, Biotechnology Journal. Bd. 10 (2014), S. 22–30
  70. 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)
  71. 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
  72. 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
  73. 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
  74. Scharnowski, Katrin ; Krone, Michael ; Reina, Guido ; Kulschewski, Tobias ; Pleiss, Jürgen ; Ertl, Thomas: Comparative Visualization of Molecular Surfaces Using Deformable Models. In: Comput. Graph. Forum, Comput. Graph. Forum. Bd. 3 (2014), S. 191–200
  75. Kesselheim, Stefan: Simulations of DNA Translocation through Nanopores, Institut für Computerphysik, PhD dissertation, 2014
  76. 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
  77. Pleiss, Jürgen: Systematic analysis of large enzyme families: identification of specificity- and selectivity-determining hotspots. In: ChemCatChem, ChemCatChem. Bd. 6 (2014), S. 944–950
  78. Sivaraman, Ganesh ; Fyta, Maria: Diamondoids as DNA methylation and mutation probes. In: Europhysics Letters, Europhysics Letters. Bd. 108 (2014b), Nr. 17005
  79. 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)
  80. Maier, Frank C. ; Fyta, Dr. Maria: Type-Dependent Identification of DNA Nucleobases by Using Diamondoids. In: ChemPhysChem, ChemPhysChem. Bd. 15 (2014b), S. 3466–3475
  81. Sivaraman, Ganesh ; Fyta, Maria: Derivatives of small diamondoids as biosensors for DNA nucleobases. In: Nanoscale, Nanoscale. Bd. 6 (2014a), Nr. 4225
  82. 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
  83. Inci, Gizem ; Arnold, Axel ; Kronenburg, Andreas ; Weeber, Rudolf: Modelling nano-particle agglomeration using local interactions. In: Aerosol Science and Technology, Aerosol Science and Technology. Bd. 48 (2014), Nr. 8, S. 842–852
  84. Keller, Franz: Simulation of the morphogenesis of open-porous materials. Logos Verlag Berlin, 2015, PhD dissertation, 2014
  85. 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)
  86. 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)
  87. 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
  88. 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)
  89. Hilfer, Rudolf ; Lemmer, Andreas: Differential volumetry for random porous media. In: Transport in Porous Media, Transport in Porous Media. (2014)
  90. Bohner, Matthias: Using umbrella integration to find minimum free energy paths, Institut für Theoretische Chemie, PhD dissertation, 2014
  91. 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)
  92. Maier, F.C. ; Fyta, Maria: Type-dependent identification of DNA nucleobases using diamondoids. In: ChemPhysChem, ChemPhysChem. (2014a)
  93. 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)
  94. Kurzhals, Kuno ; Höferlin, Markus ; Weiskopf, Daniel: Evaluation of Attention-Guiding Video Visualization. In: Computer Graphics Forum, Computer Graphics Forum. Bd. 32 (2013), Nr. 3
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