On both days, after the poster session at 10.15 p.m., a bus will start at Merbachstraße and take the following route through the city (cf. map) :
Merbachstraße --- Kinderklinik --- Schloßplatz --- Wallstraße --- Annaberger Straße --- Beuststraße --- Marienstraße --- A.-Günther-Straße --- Chemnitzer Straße --- Platz der Einheit --- Kaufhalle West --- Unicent/Karl-Kegel-Straße --- Ziolkowskistraße --- Käthe-Kollwitz-Straße --- Humboldtplatz --- Rossplatz --- Dresdner Straße.
The bus is free for all registered participants.
| P1 | A.B.Alekseyev, H.-P.Liebermann, R.J.Buenker (Wuppertal)
Photofragmentation of HI in the A absorption band gif ps.gz |
| P2 | D.Andrae, J.Hinze, (Bielefeld)
Selbstkonsistente numerische Kohn-Sham-Rechnungen für Atome: Referenzdaten für Dichtefunktionale im Vergleich gif ps.gz |
| P3 | A.Auer (Mainz), W.Klopper (Utrecht)
Basis set completeness profiles in two dimensions gif ps.gz |
| P4 | J.Autschbach, W.H.E.Schwarz (Siegen)
Relativistische Bindungseffekte in unterschiedlichen Darstellungen gif ps.gz |
| P5 | A.Barthel (Leipzig), J.Reinhold (Leipzig), E.Hunstock
(Leipzig, Oeiras), C.Mealli (Firenze), M.J.Calhorda (Oeiras,
Lisboa)
New theoretical Insights Concerning the Molecular Structures of M2(CO)9 and M3(CO)12 (M=Fe, Ru, Os) gif ps.gz |
| P6 | O.Beck, A.v.Kopylow, D.Kolb (Kassel)
Finite-Elemente Mehrgittermethode (FEM-MG) und ein modifiziertes Energiefunktional für vergleichende Dichtefunktionaluntersuchungen gif ps.gz |
| P7 | U.Birkenheuer (Garching)
Soft Symmetry Selection Rules: Hydrogen on Ni(110) gif ps.gz |
| P8 | A.Diefenbach, F.M.Bickelhaupt (Marburg)
Relativistic Effects on C-X Bond Activation by Palladium(0) gif ps.gz |
| P9 | W.Dietz, S.F.Fischer (München) (Cancelled)
Far-reaching insensitivity of the dilution factor of resonance fluorescencs to the coupling distribution for certain statistical state manifolds gif ps.gz |
| P10 | J.Dittmar, C.Engler, T.Chassé (Leipzig)
Molekulare Bindungsformen von Schwefel an der InP(001) - Oberfläche gif ps.gz |
| P11 | M.Elstner (Paderborn), Th.Frauenheim (Paderborn), S.Suhai
(Heidelberg), G.Seifert (Paderborn)
An approximate DFT method for simulations of large Biomolecules gif ps.gz |
| P12 | A.Yu.Ermilov (Moscow), M. Dolg (Dresden),
A.V.Nemukhin(Moscow)
Ab initio investigation of metal-ring bonding in the sandwich-like benzene complexes of group VI. gif ps.gz |
| P13 | T.Fleig (Lund), J.Olsen (Aarhus), C.M.Marian (St.Augustin)
The Generalized Active Space (GAS) Configuration Interaction Concept in Two-Component Relativistic Theory gif ps.gz |
| P14 | B.Flemmig, J.Reinhold (Leipzig)
Quantenchemische Untersuchung der Adsorption von schwefelhaltigen Heterozyklen an Cadmiumsulfid gif ps.gz |
| P15 | I.Frank (München), M.Parrinello (Stuttgart)
Simulation of radical reactions in the atmosphere gif ps.gz |
| P16 | R.Friedemann (Halle-Wittenberg), S.Naumann (Darmstadt),
J.Brickmann (Darmstadt)
MD Simulations on Fluorinated Alkanes gif ps.gz |
| P17 | F.Furche (Karlsruhe), R.Ahlrichs (Karlsruhe), J.P.Perdew
(New Orleans)
Long-range asymptotics of the correlation energy density in finite electron systems gif ps.gz |
| P18 | F.Grossmann (Dresden)
Semiclassical wavepacket propagation on potential surfaces coupled by ultrashort laser pulses gif ps.gz |
| P19 | H.Heinze, A.Görling, N.Rösch (München)
TDDFT excitation energies, polarizabilities and hyperpolarizabilities of polyacenes and dyes gif ps.gz |
| P20 | H.Hermann, G.Boche (Marburg)
Metallophilic interactions between two closed-shell copper(I) molecules gif ps.gz |
| P21 | O.Heun, J.Gauss (Mainz), P.G.Szalay (Budapest)
Spin-Restricted MBPT and CC theory gif ps.gz |
| P22 | A.Hofmann, C.Engler (Leipzig)
Aspekte der Wasserstoffentwicklungsreaktion an Galliumarsenidelektroden. Quantenchmische Untersuchungen. gif ps.gz |
| P23 | O.Hübner, J.Sauer (Berlin)
Electronic States of Fe2S2+ arising from spin coupling gif ps.gz |
| P24 | M.Ilias (Bratislava)
A variational inclusion of the spin-orbit interaction: all-electron two-component SCF method gif ps.gz |
| P25 | R.Jaquet (Siegen)
Wave Packet calculations for ion-molecule reactions gif ps.gz |
| P26 | A.Jenichen (Leipzig)
The Different Reaction Behaviour of Halogen Molecules at the GaAs(100) Surface: DFT Calculations on the Mechanisms gif ps.gz |
| P27 | J.-O.Joswig, M.Springborg (Konstanz), G.Seifert (Paderborn)
Surface Effects of CdS Nanoparticles gif ps.gz |
| P28 | J.Kalcher, A.F.Sax (Graz)
Dipolarly bound anion states of X-Y- (X=C, Si; Y=Li, Na, Mg) diatomics gif ps.gz |
| P29 | G.Katzer, A.F.Sax, J.Kalcher (Graz)
Bond Strengthening by Deformation of Bond Angles gif ps.gz |
| P30 | D.Kilin, U.Kleinekathöfer, M.Schreiber (Chemnitz)
Comparison of two models for bridge-assisted charge transfer gif ps.gz |
| P31 | C.Kind, M.Reiher, J.Röder, B.A.Heß (Erlangen)
Quantumchemical studies on the first allenophanes gif ps.gz |
| P32 | U.Kleinekathöfer (Chemnitz), M.Nest (Berlin), P.Saalfrank
(London), M.Schreiber (Chemnitz)
Application of the mapped Fourier method to the ionization of alkali atoms and to atom-surface scattering problems gif ps.gz |
| P33 | M.Kleinschmidt (Bonn), C.M.Marian (St.Augustin)
Relativistic All-Electron ab initio Calculations on the PbH Molecule gif ps.gz |
| P34 | W.Klopper, J.G.C.M.v.Duijneveldt-v.d.Rijdt, F.B.v.Duijneveldt
(Utrecht)
Computational determination of equilibrium geometry and dissociation energy of the water dimer gif ps.gz |
| P35 | A.Köhn, F.Furche, R.Ahlrichs (Karlsruhe)
An extension of TDDFT to spin-unrestricted systems gif ps.gz |
| P36 | I.Kondov, U.Kleinekathöfer, M.Schreiber (Chemnitz)
Dissipative quantum dynamics of photo-induced electron transfer gif ps.gz |
| P37 | R.Krawczyk, K.Malsch, G.Hohlneicher (Köln), R.Gillen,
W.Domcke (Düsseldorf)
Ultrafast Photodynamics of cyclohexadiene and trans-butadiene gif ps.gz |
| P38 | Th.Krüger (Graz)
Proposal of an EPR-type experiment with molecules gif ps.gz |
| P39 | Th.Krüger, A.F.Sax (Graz)
Local defect structures in amorphous Si:H gif ps.gz |
| P40 | W.Liu, W.Kutzelnigg, Ch.v.Wüllen (Bochum)
Relativistic MCSCF by means of quasidegenrate direct perturbation theory: theory and preliminary applications gif ps.gz |
| P41 | I.Yu.Magnko, W.P.Barabanov (Kazan)
A quantum chemical investigation of the pyridine interaction with a mercury electrode gif ps.gz |
| P42 | M.Mann (Dresden)
Linux-Systeme für quantenchemische Rechnungen gif ps.gz |
| P43 | B.Metz, H.Stoll (Stuttgart), M.Dolg (Dresden)
MCDHF adjustment of relativistic pseudopotentials gif ps.gz |
| P44 | Ch.Morari, R.Jaquet (Siegen)
Time-dependent investigations of scattering processes gif ps.gz |
| P45 | M.-A.Mroginski, K.Németh, F.Mark, P.Hildebrandt, K.Schaffner
(Mülheim)
Resonance Raman intensities by means of the transport theory gif ps.gz |
| P46 | Ch.W.Müller (Konstanz)
Fast Fourier Transformation and Spin Projection gif ps.gz |
| P47 | Th.Müller, M.Dallos, H.Lischka (Wien)
Simultaneous Treatment of Rydberg and Valence States in Ethylene and Formaldehyde gif ps.gz |
| P48 | B.Nestmann, T.Beyer, S.D.Peyerimhoff (Bonn)
Resonance-background separation in electron-molecule scattering gif ps.gz |
| P49 | T.Niehaus (Heidelberg), B.Torralva (Texas), R.E.Allen
(Texas), Th.Frauenheim (Paderborn), S.Suhai (Heidelberg)
Interaction of molecules with ultra-short intense laserpulses: A non-adiabatic quantum molecular dynamics approach gif ps.gz |
| P50 | Ch.Ochsenfeld, J.Gauss (Mainz)
Structure determination of solid states by coupling theory and experiment: 1H-NMR studies on columnar hexabenzocoronenes gif ps.gz |
| P51 | M.Pernpointner (Groningen), P.Schwerdtfeger (Auckland)
Picture-change-error-free Electric Field Gradients for Elements by the PCNQM-Method gif ps.gz |
| P52 | M.Petiau, J.Fabian (Dresden)
Application of TD-DFT in Calculating UV/Vis Spectral Absorption Data of Sulfur Organic Compounds gif ps.gz |
| P53 | R.Polly, P.R.Taylor (San Diego)
Study of reliability of aluminium cluster models for the description of chemisorption gif ps.gz |
| P54 | M.Pykavy, V.Staemmler (Bochum)
Ab initio studies of the adsorption of CO on the Cr2O3(0001) surface gif ps.gz |
| P55 | F.Rakowitz (Bonn), C.M.Marian (St.Augustin)
On the performance of the no-pair Douglas-Kroll ab initio model potential method and approximate spin-orbit Hamiltonians gif ps.gz |
| P56 | P.Reinhardt (Dresden)
CEPA-based Correlation Treatments for Periodic Systems gif ps.gz |
| P57 | S.Reinhardt (Bonn), M.Gastreich (Bonn), C.M.Marian
(St.Augustin)
On the Reaction of Boron Trichloride with Ammonia gif ps.gz |
| P58 | K.Rosciszewski, B.Paulus, P.Fulde (Dresden), H.Stoll
(Stuttgart)
Ab-initio calculation of ground-state properties of rare-gas crystals gif ps.gz |
| P59 | R.Rousseau (Ontario), D.Marx (Stuttgart)
Strukturaufklärung von Clustern mit Sensormolekülen: Methanol auf Goldclustern gif ps.gz |
| P60 | B.Schimmelpfennig, M.Kaupp (Stuttgart), O.L.Malkina, V.C.Malkin
(Bratislava)
Relativistic calculation of NMR and EPR parameters gif ps.gz |
| P61 | S.Schmatz (Göttingen), D.C.Clary (London)
Quantum dynamics of Gas Phase SN2 Reactions gif ps.gz |
| P62 | R.Scholz (Chemnitz), G.Jungnickel, M.Elstner, Th.Frauenheim
(Paderborn), A.Yu.Kobitski, T.U.Kampen, M.Schreiber, D.R.T.Zahn
(Chemnitz)
Density functional analysis of resonant Raman spectroscopy of PTCDA epitaxial films gif ps.gz |
| P63 | D.Schuch (Frankfurt/M., Molise)
Comparison between different formalisms for the effective description of interacting dissipative systems gif ps.gz |
| P64 | M.Schütz, G.Hetzer, H.-J.Werner (Stuttgart) (Cancelled)
Local treatment of electron correlation: Low-order scaling ab-inito methods gif ps.gz |
| P65 | G.Seifert (Paderborn), T.Heine, P.W.Fowler (Exeter)
A tight-binding treatment for calculations of NMR chemical shifts gif ps.gz |
| P66 | Th.Sommerfeld (Perugia), A.Dreuw, L.S.Cederbaum (Heidelberg)
Electron Attachment to Triple Bonds - Long-lived states of N2-, CO-, and HCCH- gif ps.gz |
| P67 | M.Springborg (Konstanz)
Exact and approximate descriptions of exchange energies gif ps.gz |
| P68 | J.Tatchen (Bonn), C.M.Marian (St.Augustin)
Performance of approximate spin-orbit Hamiltonians: fine-structure splitting of HC6H+, HC5N+, and NC4N+ gif ps.gz |
| P69 | G.Taubmann, G.Mayr, T.Welsch (Ulm)
Effects of viscous heat dissipation in high speed HPLC gif ps.gz |
| P70 | A.Thiel, J.Gronki, H.Köppel (Heidelberg)
Simple and efficient construction scheme for quasidiabatic electronic states gif ps.gz |
| P71 | S.Thiel, T.Klüner, H.-J.Freund (Berlin)
Theoretical Investigation of the Laserinduced Desorption of CO from Chromiumoxide gif ps.gz |
| P72 | Th.Nowak, S.Tobisch, H.Bögel (Halle)
DFT-Investigation of Relativistic Effects in Simple Transition Metal-Olefin Complexes of the Nickel-Triad gif ps.gz |
| P73 | S.Tobisch, Th.Nowak, H.Bögel (Halle)
DFT-Investigation of Relativistic Effects in Simple Transition Metal-Olefin Complexes of the Titanium-Triad gif ps.gz |
| P74 | M.Torheyden G.Jansen (Düsseldorf)
An accurate water dimer interaction potential from symmetry-adapted perturbation theory calculations gif ps.gz |
| P75 | J.Urban, P.Mach, J.Masik (Bratislava), V.Staemmler (Bochum)
Ground and Excited States of the Ne4+ Molecule gif ps.gz |
| P76 | K.Vietze (Dresden), G.Seifert (Paderborn), M.Richter
(Dresden)
Considerations of heavy Elements in DFTB - a scalar relativistic approach gif ps.gz |
| P77 | S.F.Vyboishchikov, J.Sauer (Berlin)
DFT Calculations on (V2O5)n Clusters with n=1-8 gif ps.gz |
| P78 | J.Weber, K.Malsch, G.Hohlneicher (Köln)
Excited Electronic States of p-Benzoquinone gif ps.gz |
| P79 | K.Wichmann, G.Frenking (Marburg)
A DFT study of the Electronic Structure of the Metal-Phosphine Bond in the group 6 Complexes M(CO)5PR3 (M=Cr, Mo, W; R= H, F, Cl, Me) gif ps.gz |
| P80 | Ch.v.Wüllen, J.Aust, K.Merz, M.Drieß (Bochum)
Planar tetracoordinated main-group elements gif ps.gz |
| P81 | P.Ziesche (Dresden)
Non-idempotency and particle number fluctuations as quantum-kinematical measures of the correlation strength gif ps.gz |
| P82 | J.Uddin, G. Frenking (Marburg)
The Nature of the Fe-E (E=B-Tl) Bond in Fe(CO)4-EAr* and Fe(CO)4-ECp* Complexes. A Theoretical Study. gif ps.gz |
Additional Posters |
| P9 | U. Böhme (Freiberg), R. Beckhaus (Oldenburg)
DFT Calculations on m-Vinylidene Titanium-Gold Complexes gif ps.gz |
| P64 | Yigui Wang, M. Dolg (Dresden)
Theoretical Confirmation of the Reverse Brook Rearrangement gif ps.gz |
E-Mail:
stc99@mpipks-dresden.mpg.de
