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2018

  1. Baz, J. ; Hansen, N.: Thermodynamic Characterization of the Dimerization of an Anionic Perylene Bisimide Dye Using Molecular Simulation. In: Journal of Physical Chemistry C, Journal of Physical Chemistry C. (2018)
  2. Baz, Jörg ; Gebhardt, Julia ; Kraus, Hamzeh ; Markthaler, Daniel ; Hansen, Niels: Insights into Noncovalent Binding Obtained from Molecular Dynamics Simulations. In: CHEMIE INGENIEUR TECHNIK, CHEMIE INGENIEUR TECHNIK. Bd. 90, WILEY-V C H VERLAG GMBH (2018), Nr. 11, SI, S. 1864–1875
  3. 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)
  4. 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)
  5. 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
  6. 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
  7. 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
  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. 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)
  11. 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 (2018a)
  12. 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. (2018b)
  13. Hocker, S. ; Bakulin, A. ; Lipp, H. ; Schmauder, S. ; Kulkova, S.: Atomistic Simulations of Metal – Al2O3 Interfaces. In: Hsueh, C. ; et al. (Hrsg.) Handbook of Mechanics of Materials, Handbook of Mechanics of Materials., Springer, Singapore (2018a), S. 1–40
  14. Hocker, S. ; Lipp, H. ; Eisfeld, E. ; Schmauder, S. ; Roth, J.: Precipitation strengthening in Cu-Ni-Si alloys modeled with ab inito based interatomic potentials. In: The Journal of Chemical Physics, The Journal of Chemical Physics. Bd. 149 (2018b), Nr. 24701
  15. Hopp-Hirschler, Manuel ; Shadloo, Mostafa Safdari ; Nieken, Ulrich: A Smoothed Particle Hydrodynamics approach for thermo-capillary flows. In: Computers & Fluids, Computers & Fluids. Bd. 176, Elsevier BV (2018), S. 1--19
  16. Hopp-Hirschler, Manuel ; Nieken, Ulrich: Modeling of pore formation in phase inversion processes: Model and numerical results. In: Journal of Membrane Science, Journal of Membrane Science. Bd. 564, Elsevier BV (2018), S. 820--831
  17. Ibrahim, Mohamed ; Wickenhäuser, Patrick ; Rautek, Peter ; Reina, Guido ; Hadwiger, Markus: Screen-Space Normal Distribution Function Caching for Consistent Multi-Resolution Rendering of Large Particle Data. In: IEEE Transactions on Visualization and Computer Graphics, IEEE Transactions on Visualization and Computer Graphics. Bd. 24 (2018), Nr. 1, S. 944–953
  18. 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
  19. 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
  20. 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
  21. Liu, D. ; Fyta, M.: Hybrids made of defective nanodiamonds interacting with DNA nucleobases. In: Nanotechnology, Nanotechnology. Bd. 30 (2018), Nr. 6
  22. 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
  23. Miao, Haichao ; Klein, Tobias ; Kouřil, David ; Mindek, Peter ; Schatz, Karsten ; Gröller, M. Eduard ; Kozlíková, Barbora ; Isenberg, Tobias ; u. a.: Multiscale Molecular Visualization. In: Wright, P. (Hrsg.) Journal of Molecular Biology, Journal of Molecular Biology. Bd. 431 (2019), Nr. 6, S. 1049–1070
  24. 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
  25. 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
  26. 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. Bd. 15 (2018), Nr. 2
  27. 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
  28. 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 (2018a), Nr. 114 (7), S. 1551–1562
  29. 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 (2018b), Nr. 3, S. 809–824
  30. 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)
  31. 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)
  32. 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 (2018a), Nr. 1, S. 59–69
  33. 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 (2018b), Nr. 14, S. 3583–3593
  34. Scharring, S. ; Patrizio, M. ; Eckel, H.-A. ; Roth, J. ; Povarnitsyn, M.: Dynamic Material Parameters in Molecular Dynamics and Hydrodynamic Simulations on Ultrashort-Pulse Laser Ablation of Aluminum. In: Nagel, W. E. ; Kröner, D. ; Resch, M. (Hrsg.) High Performance Computing in Science and Engineering, hrsg. v. W. E. Nagel, D. B. Kröner, M. M. Resch, High Performance Computing in Science and Engineering, hrsg. v. W. E. Nagel, D. B. Kröner, M. M. Resch. Bd. 17, Springer (2018), S. 169
  35. Schulz, Christoph ; Schatz, Karsten ; Krone, Michael ; Braun, Matthias ; Ertl, Thomas ; Weiskopf, Daniel: Uncertainty Visualization for Secondary Structures of Proteins. In: IEEE Pacific Visualization Symposium, IEEE Pacific Visualization Symposium, 2018, S. 96–105
  36. 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
  37. Smiljanic, Milena ; Kronenburg, Andreas ; Weeber, Rudolf ; Holm, Christian ; Pflüger, Dirk: Towards a coarse-grained approach of nanoparticle agglomeration. In: Proceedings of the 6th International Conference on Population Balance Modelling, Ghent, Belgium, Proceedings of the 6th International Conference on Population Balance Modelling, Ghent, Belgium. (2018)
  38. 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
  39. 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)
  40. 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
  41. Zhou, Liang ; Weiskopf, Daniel: Contrast Enhancement Based on Viewing Distance. In: Proceedings of the 11th International Symposium on Visual Information Communication and Interaction (VINCI 18, Best Paper Award), Proceedings of the 11th International Symposium on Visual Information Communication and Interaction (VINCI 18, Best Paper Award). Sweden : ACM, 2018 — ISBN 978-1-4503-6501-7, S. 25--32
  42. 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