MO 2: Theory: Quantum Chemistry and Molecular Dynamics
Monday, March 14, 2011, 10:30–13:00, MER 02
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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
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10:45 |
MO 2.2 |
Screening of possible reactants to isolate a stable titantiumimidospecies — •Christian Lasar, Ruediger Beckhaus, and Thorsten Klüner
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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
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11:15 |
MO 2.4 |
Ab initio and DFT Calculations of the structure, properties and aromaticity of HATN derivates — •Florian Habecker and Thorsten Klüner
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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
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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
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12:00 |
MO 2.7 |
Kinetic-energy density dependent functionals within the relativistic DFT — •Josef Anton and Timo Jacob
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12:15 |
MO 2.8 |
Theory corroborates experiment: a relativistic study of the isotopic field shift in rotational spectra — •Stefan Knecht and Trond Saue
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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
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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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