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2016

  1. 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 (2016b), Nr. 48
  2. Adhikari, Bibek ; Meng, Sheng ; Fyta, Maria: Carbene-mediated self-assembly of diamondoids on metal surfaces. In: Nanoscale, Nanoscale. Bd. 8 (2016a), S. 8966--8975
  3. 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)
  4. 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)
  5. 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, 2016 — ISBN 978-3-319-24633-8
  6. Falk, Martin ; Grottel, Sebastian ; Krone, Michael ; Reina, Guido: Interactive GPU-based Visualization of Large Dynamic Particle Data. In: Synthesis Lectures on Visualization, Synthesis Lectures on Visualization. Bd. 4, Morgan & Claypool Publishers (2016), Nr. 3, S. 1--121
  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. Grottel, Sebastian ; Reina, Guido ; Krone, Michael ; Müller, Christoph ; Ertl, Thomas: MegaMol - for Fun and Profit. In: Workshop on Visualization in Practice, Workshop on Visualization in Practice, 2016
  9. 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
  10. 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)
  11. 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)
  12. 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
  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. Kauker, Daniel ; Falk, Martin ; Reina, Guido ; Ynnerman, Anders ; Ertl, Thomas: VoxLink - Combining sparse volumetric data and geometry for efficient rendering. In: Computational Visual Media, Computational Visual Media. Bd. 2 (2016), Nr. 1, S. 45–56
  15. Kozlíková, Barbora ; Krone, Michael ; Falk, Martin ; Lindow, Norbert ; Baaden, Marc ; Baum, Daniel ; Viola, Ivan ; Parulek, Julius ; u. a.: Visualization of Molecular Structure: State of the Art Revisited. In: Computer Graphics Forum, Computer Graphics Forum. Bd. 36 (2016), Nr. 8, S. 178–204
  16. Krone, Michael ; Kozlíková, Barbora ; Lindow, Norbert ; Baaden, Marc ; Baum, Daniel ; Parulek, Julius ; Hege, Hans-Christian ; Viola, Ivan: Visual Analysis of Biomolecular Cavities: State of the Art. In: Computer Graphics Forum, Computer Graphics Forum. Bd. 35, Whiley (2016), Nr. 3
  17. 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
  18. 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)
  19. 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
  20. Lahnert, M. ; Aoki, T. ; Burstedde, C. ; Mehl, M.: Minimally-Invasive Integration of p4est in ESPResSo for Adaptive Lattice-Boltzmann. In: The 30th Computational Fluid Dynamics Symposium, Japan Society of Fluid Mechanics, The 30th Computational Fluid Dynamics Symposium, Japan Society of Fluid Mechanics. (2016a)
  21. 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, 2016b
  22. 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. 62410
  23. Mwalongo, Finian ; Krone, Michael ; Reina, Guido ; Ertl, Thomas: State-of-the-Art Report in Web-based Visualization. In: Computer Graphics Forum, Computer Graphics Forum. Bd. 35, Whiley (2016b), Nr. 3
  24. Mwalongo, Finian ; Krone, Michael ; Becher, Michael ; Reina, Guido ; Ertl, Thomas: GPU-based Remote Visualization of Dynamic Molecular Data on the Web. In: Graphical Models, Graphical Models. Bd. 88, Elsevier (2016a)
  25. Müller, Christoph ; Krone, Michael ; Scharnowski, Katrin ; Reina, Guido ; Ertl, Thomas: An Evaluation of the Utility of Large High-Resolution Displays for Comparative Scientific Visualisation. In: International Journal of Software and Informatics (IJSI), International Journal of Software and Informatics (IJSI). Bd. 9 (2016), Nr. 3, S. 355–370
  26. 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
  27. 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
  28. 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
  29. 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)
  30. 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
  31. Schatz, Karsten ; Müller, Christoph ; Krone, Michael ; Schneider, Jens ; Reina, Guido ; Ertl, Thomas: Interactive Visual Exploration of a Trillion Particles. In: IEEE ; IEEE (Hrsg.) ; IEEE (Hrsg.): Symposium on Large Data Analysis and Visualization (LDAV), Symposium on Large Data Analysis and Visualization (LDAV), 2016
  32. Schmauder, Siegfried ; Schäfer, I.: (Hrsg.): Multiscale Materials Modeling - Approaches to Full Multiscaling, Angewandte Chemie International Edition : Walter de Gruyter GmbH, 2016
  33. Sivaraman, Ganesh ; de Souza, Fabio A. L. ; Amorim, Rodrigo G. ; Scopela, Wanderla L. ; Fyta, Maria ; Scheicher, Ralph H.: Electronic Transport along Hybrid MoS2 Monolayers. In: The Journal of Physical Chemistry C, The Journal of Physical Chemistry C. Bd. 120 (2016c), Nr. 41, S. 23389--3396
  34. 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
  35. 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
  36. 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
  37. 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
  38. Zhou, Liang ; Hansen, Charles D.: A Survey of Colormaps in Visualization. In: IEEE Transactions on Visualization and Computer Graphics, IEEE Transactions on Visualization and Computer Graphics. Bd. 22 (2016), Nr. 8, S. 2051–2069