Gefördert durch die

 

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. Bakhtiari, Arash ; Malhotra, Dhairya ; Raoofy, Amir ; Mehl, Miriam ; Bungartz, Hans-Joachim ; Biros, George: A parallel arbitrary-order accurate AMR algorithm for the scalar advection-diffusion equation. In: West, J. ; Pancake, C. M. ; West, J. ; Pancake, C. M. (Hrsg.) ; West, J. ; Pancake, C. M. (Hrsg.): Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis SC16, Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis SC16 : IEEE, Salt Lake City, UT, USA, 2016 — ISBN 978-1-4673-8815-3, S. 514–525
  4. 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)
  5. 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, S. 1153--1158
  6. Bauer, Gernot ; Lange, Alexander ; Gribova, Nadezhda ; Holm, Christian ; Groß, Joachim: Three-body effects in triplets of capped gold nanocrystals. In: Molecular Physics, Molecular Physics. Bd. 115 (2016), Nr. 9–12, S. 1031–1040
  7. 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, 2016a — ISBN 978-3-319-24633-8
  8. Binder, Tilman ; Copplestone, Stephen ; Fasoulas, Stefanos ; Kleinert, Johannes ; Mirza, Asim ; Nizenkov, Paul ; Pfeiffer, M. ; Reschke, Wladimir: Recent developments of DSMC within the reactive plasma flow solver PICLas. In: AIP conference proceedings, AIP conference proceedings. Bd. 1786 (2016b), Nr. 1, S. 130003
  9. Bordin, José Rafael ; Podgornik, Rudolf ; Holm, Christian: Static polarizability effects on counterion distributions near charged dielectric surfaces: A coarse-grained Molecular Dynamics study employing the Drude model. In: The European Physical Journal Special Topics, The European Physical Journal Special Topics. Bd. 225 (2016), Nr. 8–9, S. 1693--1705
  10. Breitsprecher, Konrad ; Anand, Narayanan Krishnamoorthy ; Smiatek, Jens ; Holm, Christian: Force Field Optimization for Ionic Liquids: FFOIL. 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, S. 101–117
  11. Burt, Ryan ; Breitsprecher, Konrad ; Daffos, Barbara ; Taberna, Pierre-Louis ; Simon, Patrice ; Birkett, Greg ; Zhao, X. S. ; Holm, Christian ; u. a.: Capacitance of Nanoporous Carbon-Based Supercapacitors Is a Trade-Off between the Concentration and the Separability of the Ions. In: The Journal of Physical Chemistry, The Journal of Physical Chemistry. Bd. 7 (2016), Nr. 19, S. 4015--4021
  12. Chatzopoulos, Andreas ; Beck, Philipp ; Roth, Johannes ; Trebin, Hans-Rainer: Atomistic modeling of flexoelectricity in periclase. In: Physical Review B, Physical Review B. Bd. 93, American Physical Society (2016), Nr. 24105
  13. de Oliveira, Felipe Favaro ; Momenzadeh, Seyed Ali ; Antonov, Denis ; Fedder, Helmut ; Denisenko, Andrej ; Wrachtrup, Joerg: On the efficiency of combined ion implantation for the creation of near-surface nitrogen-vacancy centers in diamond. In: Physica Status Solidi a, Physica Status Solidi a. Bd. 213 (2016), Nr. 8, S. 2044–2050
  14. 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
  15. 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
  16. 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
  17. 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
  18. Hirschler, M. ; Nieken, U.: Modelling of polymer membrane formation. Poster, Interpore 2016, 09.05.-12.05.2016, Cincinnati, Ohio, USA, 2016. — Interpore 2016, 09.05.-12.05.2016, Cincinnati, Ohio, USA
  19. 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)
  20. 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)
  21. 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
  22. 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)
  23. Huber, M. ; Keller, F. ; Säckel, W. ; Hirschler, M. ; Kunz, P. ; Hassanizadeh, S.M. ; Nieken, U.: On the physically based modeling of surface tension and moving contact lines with dynamic contact angles on the continuum scale. In: Journal of Computational Physics, Journal of Computational Physics. Bd. 310, Elsevier BV (2016), S. 459--477
  24. 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
  25. Kiselev, A. ; Roth, J. ; Trebin, H.-R.: Molecular Dynamics Simulations of Silicon: The Influence of Electron-Temperature dependent Interactions. In: Nagel, W. E. ; Kröner, D. B. ; Resch, M. M. (Hrsg.) High Performance Computing in Science and Engineering ’16, High Performance Computing in Science and Engineering ’16. (2016), S. 189–202
  26. 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
  27. Krishnamoorthy, Anand Narayanan ; Zeman, Johannes ; Holm, Christian ; Smiatek, Jens: Preferential solvation and ion association properties in aqueous dimethyl sulfoxide solutions. In: Physical Chemistry Chemical Physics, Physical Chemistry Chemical Physics. Bd. 18 (2016), Nr. 45, S. 31312–31322
  28. 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
  29. 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
  30. Kunz, P. ; Hirschler, M. ; Huber, M. ; Nieken, U.: Inflow/outflow with Dirichlet boundary conditions for pressure in ISPH. In: Journal of Computational Physics, Journal of Computational Physics. Bd. 326, Elsevier BV (2016), S. 171--187
  31. 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)
  32. 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
  33. 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)
  34. 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. ; Papadopoulos, V. ; Stefanou, G. ; Plevris, V. ; Papadrakakis, M. ; Papadopoulos, V. ; Stefanou, G. ; Plevris, V. (Hrsg.) ; Papadrakakis, M. ; Papadopoulos, V. ; Stefanou, G. ; Plevris, V. (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. 6, 2016b, S. 1–25
  35. 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
  36. Micciulla, Samantha ; Michalowsky, Julian ; Schroer, Martin A. ; Holm, Christian ; von Klitzing, Regine ; Smiatek, Jens: Concentration dependent effects of urea binding to poly(N-isopropylacrylamide) brushes: a combined experimental and numerical study. In: Physical Chemistry Chemical Physics, Physical Chemistry Chemical Physics. Bd. 18 (2016), Nr. 7, S. 5324–5335
  37. 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
  38. 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)
  39. 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
  40. 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
  41. 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
  42. Pleiss, Jürgen ; Zeil, Catharina: Reply to The Curious Case of TEM-116. In: Antimicrob Agents Chemother, Antimicrob Agents Chemother. Bd. 60 (2016), S. 7001
  43. 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
  44. 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)
  45. 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
  46. Roth, J. ; Kiselev, A. ; Trebin, H.-R.: Studying laser ablation with molecular dynamics simulations: From metals to covalent materials. In: 2016 Progress in Electromagnetic Research Symposium (PIERS), 2016 Progress in Electromagnetic Research Symposium (PIERS). (2016a), S. 2420–2424
  47. Roth, Johannes ; Trebin, Hans-Rainer ; Kiselev, Alexander ; Rapp, Dennis-Michael: Laser ablation of Al-Ni alloys and multilayers. In: Applied Physics A, Applied Physics A. Bd. 122, Springer (2016b), Nr. 500
  48. 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
  49. Schmauder, Siegfried ; Schäfer, I.: (Hrsg.): Multiscale Materials Modeling - Approaches to Full Multiscaling, Angewandte Chemie International Edition : Walter de Gruyter GmbH, 2016
  50. Schroer, Martin A. ; Michalowsky, Julian ; Fischer, Birgit ; Smiatek, Jens ; Grübel, Gerhard: Stabilizing Effect of TMAO on Globular PNIPAM States: Preferential Attraction Induces Preferential Hydration. In: Physical Chemistry Chemical Physics, Physical Chemistry Chemical Physics. Bd. 18 (2016), Nr. 46, S. 31459–31470
  51. 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
  52. 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
  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. Sánchez, Pedro A. ; Smiatek, Jens ; Baofu, Qiao ; Sega, Marcello ; Holm, Christian: Atomistic Simulation of Oligoelectrolyte Multilayers Growth. In: Nagel, E. W. ; Kröner, H. D. ; Resch, M. M. ; Nagel, E. W. ; Kröner, H. D. ; Resch, M. M. (Hrsg.) ; Nagel, E. W. ; Kröner, H. D. ; 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, S. 215--228
  55. 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
  56. 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
  57. 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