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Dresden 2011 – scientific programme

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MO: Fachverband Molekülphysik

MO 2: Theory: Quantum Chemistry and Molecular Dynamics

Monday, March 14, 2011, 10:30–13:00, MER 02

10:30 MO 2.1 Range-separated density functional theory: a 4-component relativistic study of the rare gas dimers He2, Ne2, Ar2, Kr2, Xe2, Rn2, Uuo2 — •Ossama Kullie and Trond Saue
10:45 MO 2.2 Screening of possible reactants to isolate a stable titantiumimidospecies — •Christian Lasar, Ruediger Beckhaus, and Thorsten Klüner
11:00 MO 2.3 Pt26+ dumbbells: Calculated Structure and properties of Gd2[Pt2(SO4)4(HSO4)2](HSO4)2 — •Wilke Dononelli, Thorsten Klüner, and Mathias S. Wickleder
11:15 MO 2.4 Ab initio and DFT Calculations of the structure, properties and aromaticity of HATN derivates — •Florian Habecker and Thorsten Klüner
11:30 MO 2.5 First-principles GW calculations for the DNA/RNA nucleobases and for molecules of interest for organic photovoltaics — •Carina Faber, Claudio Attaccalite, Valerio Olevano, Erich Runge, and Xavier Blase
11:45 MO 2.6 Theoretical investigation of the X-ray adsorption spectra (XAS) of the charged chromium dimer using DFT. — •Rolf Würdemann and Michael Walter
12:00 MO 2.7 Kinetic-energy density dependent functionals within the relativistic DFT — •Josef Anton and Timo Jacob
12:15 MO 2.8 Theory corroborates experiment: a relativistic study of the isotopic field shift in rotational spectra — •Stefan Knecht and Trond Saue
12:30 MO 2.9 Multilayer multi-configuration time-dependent Hartree method: implementation and applications to a Henon-Heiles Hamiltonian and to pyrazine. — •Oriol Vendrell and Hans-Dieter Meyer
12:45 MO 2.10 An accurate representation of the ab initio potential-energy surface of the water dimer by neural networks — •Tobias Morawietz, Vikas Sharma, and Jörg Behler
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