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Publikationen im Jahr 2014

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Artikel

2014

Antonov, Denis; Häußermann, Timo; Aird, Andrew; Roth, Johannes; Trebin, Hans-Rainer; Müller, C.; McGuinness, L.; Jelezko, F.; Yamamoto, T.; Isoya, J.; Pezzagna, S.; Meijer, J.; Wrachtrup, Jörg: Statistical investigations on nitrogen vacancy center creation.
Appl. Phys. Lett. (2014).
Bohner, Matthias; Zeman, Johannes; Smiatek, Jens; Arnold, Axel; Kästner, Johannes: Nudged-elastic band used to find reaction coordinates based on the free energy.
J. Chem. Phys. 140 (74109) (2014).
Doster, F.; Hilfer, Rudolf: A comparison between simulation and expriment for hysteretic phenomena during two phase immiscible displacement.
Water Resources Research 50, S. 1 (2014).
Eberhard, Peter; Seifried, Robert; Ergenzinger, Christian; Stühler, Sven; Spreng, F.; Beck, Florian; Müller, A.; Fleissner, Florian: Particles - Bridging the Gap between Solids and Fluids.
IUTAM Procedia 10, S. 161-179 (2014).
Visual Analysis for Space-Time Aggregation of Biomolecular Simulations
Ertl, Thomas; Krone, Michael; Kesselheim, Stefan; Scharnowski, Katrin; Reina, Guido; Holm, Christian: Visual Analysis for Space-Time Aggregation of Biomolecular Simulations.
Faraday Discussions 169 (2014).
Grottel, Sebastian; Heinrich, Julian; Weiskopf, Daniel; Gumhold, S.: Visual Analysis of Trajectories in Multi-Dimensional State Spaces.
Computer Graphics Forum 33 (6), S. 310–321 (2014).
Visualising Intrinsic Disorder and Conformational Variation in Protein Ensembles
Heinrich, Julian; Krone, Michael; Weiskopf, Daniel; O'Donoghue, Seán: Visualising Intrinsic Disorder and Conformational Variation in Protein Ensembles.
Faraday Discussions 169 (2014).
Hirschler, Manuel; Huber, M.; Säckel, W.; Kunz, P.; Nieken, Ulrich: An Application of the Cahn-Hilliard Approach to Smoothed Particle Hydrodynamics.
Mathematical Problems in Engineering, Article-ID 694894 (2014).
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.
Applied Physics A 115, S. 679-687 (2014).
Hocker, Stephen; Schmauder, Siegfried; Bakulin, Alexander V.; Kulkova, Svetlana E.: Ab initio investigation of tensile strengths of metal(111)/-Al2O3(0001) interfaces.
Philosophical Magazine 94, S. 265-284 (2014).
Kesselheim, Stefan; Müller, Wojciech; Holm, Christian: Origin of Current Blockades in Nanopore Translocation Experiments.
Physical Review Letters 112 (1), S. 018101 (2014).
Line Integral Convolution for Real-Time Illustration of Molecular Surface Shape and Salient Regions
Lawonn, Kai; Krone, Michael; Ertl, Thomas; Preim, Bernhard: Line Integral Convolution for Real-Time Illustration of Molecular Surface Shape and Salient Regions.
Computer Graphics Forum 33 (3), S. 181-190 (2014).
Lotti, Marina; Pleiss, Jürgen; Valero, Francisco; Ferrer, Pau: Effects of methanol on lipases: molecular, kinetic and process issues in the production of biodiesel.
Biotechnol J 10, S. 22-30 (2014).
Maier, F.C.; Sivaraman, Ganesh; Fyta, Maria: The role of a diamondoid as a hydrogen donor or acceptor in probing DNA nucleobases.
European Physical Journal E 37 95 (2014).
Maier, F.C.; Fyta, Maria: Type-dependent identification of DNA nucleobases using diamondoids.
ChemPhysChem (2014).
Müller, Thomas: MPPhys – A many-particle simulations package for computational physics education.
Computer Physics Communications 185, S. 1100–1108 (2014).
Comparative Visualization of Molecular Surfaces Using Deformable Models
Scharnowski, Katrin; Krone, Michael; Reina, Guido; Kulschewski, Tobias; Pleiss, Jürgen; Ertl, Thomas: Comparative Visualization of Molecular Surfaces Using Deformable Models.
Computer Graphics Forum 33 (3), S. 191-200 (2014).
Sivaraman, Ganesh; Fyta, Maria: Derivatives of small diamondoids as biosensors for DNA nucleobases.
Nanoscale 6 (4225) (2014).
Sivaraman, Ganesh; Fyta, Maria: Diamondoids as DNA methylation and mutation probes.
Europhysics Letters 108 (17005) (2014).
Pleiss, Jürgen: Systematic analysis of large enzyme families: identification of specificity- and selectivity-determining hotspots.
ChemCatChem 6, S. 944-950 (2014).
Vlasov, I. I.; Shiryaev, A.A.; Rendler, T.; Steinert, S.; Lee, S.-Y.; Antonov, Denis; Vörös, M.; Jelezko, F.; Fisenko, A.V.; Semjonova, L. F.; Biskupek, J.; Kaiser, U.; Lebedev, O. I.; Sildos, I.; Hemmer, P. R.; Konov, V. I.; Gali, A.; Wrachtrup, Jörg: Molecular-sized fluorescent nanodiamonds.
Nat. Nano (2014).

Paper

2014

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 (2014).
Visualizing Hierarchy Changes by Dynamic Indented Plots
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, S. 91-98 (2014).
Evaluation of Visualizations for Interface Analysis of SPH
Krone, Michael; Huber, Markus; Scharnowski, Katrin; Hirschler, Manuel; Kauker, Daniel; Reina, Guido; Nieken, Ulrich; Weiskopf, Daniel; Ertl, Thomas: Evaluation of Visualizations for Interface Analysis of SPH.
In: EuroVis 2014 Short Papers 3, S. 109-113 (2014).
Visual Analysis of Dynamic Protein Cavities and Binding Sites
Krone, Michael; Kauker, Daniel; Reina, Guido; Ertl, Thomas: Visual Analysis of Dynamic Protein Cavities and Binding Sites.
In: IEEE PacificVis - Visualization Notes 1, S. 301-305 (2014).
Visualization of Molecular Structures using State-of-the-Art Techniques in WebGL
Mwalongo, Finian; Krone, Michael; Karch, Grzegorz K.; Becher, Michael; Reina, Guido; Ertl, Thomas: Visualization of Molecular Structures using State-of-the-Art Techniques in WebGL.
In: International Conference on 3D Web Technology (Web3D'14) 19, S. 133-141 (2014).

Poster (kein Review)

2014

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 (2014).

Dissertation

2014

Kesselheim, Stefan: Simulations of DNA Translocation through Nanopores. Diss., Institut für Computerphysik (2014).
Bohner, Matthias: Using umbrella integration to find minimum free energy paths. Diss., Institut für Theoretische Chemie (2014).