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Dresden 2003 – scientific programme

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SYCN: Computational nanoscience - from materials to biology

SYCN 102: Computational Nanoscience: From Materials to Biology (Poster, gemeinsam mit SYSE)

Tuesday, March 25, 2003, 19:00–21:00, ZEU/160

19:00 SYCN 102.1 Self-assembled structures in binary polymer brushes — •Marcus Müller
19:00 SYCN 102.2 Electronic structure and magnetic interactions in ideal and defective transition-metal oxides — •Diemo Ködderitzsch, Wolfram Hergert, Zdsilawa Szotek, and Walter M. Temmerman
19:00 SYCN 102.3 Coherent transport through a molecular wire: DFT calculations — •M. Koentopp, F. Weigend, and F. Evers
19:00 SYCN 102.4 Mechanical response of the alpha-helix secondary structure under tensile and compressive load: DFT study — •Joel Ireta, Joerg Neugebauer, and Matthias Scheffler
19:00 SYCN 102.5 Ab initio molecular dynamics simulations of liquid and supercritical ammonia — •Amalendu Chandra and Dominik Marx
19:00 SYCN 102.6 Nonequilibrium-transport through single-molecule junctions — •F. Pauly, J. Heurich, J.C. Cuevas, W. Wenzel, and Gerd Schön
19:00 SYCN 102.7 New adapted method for solving systems of differential equations - The Magnus method — •Markus Däne, Jörg Wensch, Arthur Ernst, Wolfram Hergert, and Rüdiger Weiner
19:00 SYCN 102.8 The Structure of Magnesium Alanate — •Oliver Rubner, Andreas Glöß, and Reinhart Ahlrichs
19:00 SYCN 102.9 Hydrogen bonded systems: A comparative DFT study — •L. Ismer, J. Ireta, and J Neugebauer
19:00 SYCN 102.10 Metallic MX2 tubes — •Sibylle Gemming and Gotthard Seifert
19:00 SYCN 102.11 Tuning and contacting metallic nanowires — •Sibylle Gemming, Michael Weldon, and Michael Schreiber
19:00 SYCN 102.12 Simulation of Supra-molecular Nanowires — •Thomas Markert, Ferdinand Jamitzky, Frank Trixler, Axel Gross, and Wolfgang Heckl
19:00 SYCN 102.13 Effect of Dynamic Disorder on the Excitonic States of LH2 Antenna Complexes — •Ulrich Kleinekathöfer, Ana Damjanović, Ioan Kosztin, and Klaus Schulten
19:00 SYCN 102.14 Nonadiabatic tight-binding study of ion-C60 collisions — •David Heringer, Thomas Niehaus, Marcus Elstner, and Thomas Frauenheim
19:00 SYCN 102.15 Calculating the mechanical strength of a covalent bond — •Martin Beyer
19:00 SYCN 102.16 First-principles study of Cu nanoclusters adorbed on nonpolar ZnO (1010) surfaces — •Bernd Meyer and Dominik Marx
19:00 SYCN 102.17 AC-response of a carbon nanotube Y-junction — •Miriam del Valle, Nitesh Ranjan, and Gianaurelio Cuniberti
19:00 SYCN 102.18 Finding global energy minima of silicon nanoclusters — •Indira Chaudhuri, Stefan Sertl, Zoltan Hajnal, Michael Dellnitz, and Thomas Frauenheim
19:00 SYCN 102.19 A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water — •Gerald Mathias, Bernhard Egwolf, Marco Nonella und Paul Tavan
19:00 SYCN 102.20 Conformational Dynamics of Photoswitchable Cyclic Peptides and its Data Driven Analysis — •Heiko Carstens and Paul Tavan
19:00 SYCN 102.21 Continuum description of solvent dielectrics in molecular dynamics simulations — •Bernhard Egwolf and Paul Tavan
19:00 SYCN 102.22 Copper(II) Binding to Prion Protein Octapeptide Studied by Density Functional Methods — •Andreas Weiss and Paul Tavan
19:00 SYCN 102.23 β-helices as putative structural motifs in neurodegenerative diseases involving amyloid plaques: Structural stability studied by MD-simulations — •Martina Stork and Paul Tavan
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