QCCD Group Seminar (Wednesday, 16:30)

 

Date Name Topic
14 Mar 2006 Mario Vazdar Automerization of Cyclobutadiene and its Substituted Derivatives - An Ab Initio Study of the Barrier Height
21 Mar 2006 Mario Barbatti On the nonadiabatic deactivation of adenine:
the aminopyrimidine model
25 Apr 2006 Werner Jakubetz Dipole-driven population transfer
16 May 2006 Alejandro López Castillo Dimensionalities of Weak Solutions in Hydrogenic Systems
23 May 2006 Daniel Tunega On Hydration of Kaolinite Surfaces
07 Jun 2006 (Wednesday) Gunther Zechmann The nitty-gritty of explicitly correlated
wave functions for the calculation of
electric properties
13 Jun 2006 Matthias Ruckenbauer Photodynamics of the Pentadieniminium-Cation
29 Jun 2006 (Thursday) Adélia Aquino Interaction of the 2,4-dichlorophenoxyacetic acid herbicide with soil organic matter moieties – a theoretical study

12 Jul 2006

(Wednesday)

Ivana Antol

Rudjer Boskovic Institute Zagreb

Bond-stretch isomers of propellane

14 Jul 2006

(Friday)

Hélio A. Duarte

Federal University of Minas Gerais

Chemical Speciation from Density Functional Calculations

17 Jul 2006, 3pm

(Monday)

Ron Shepard

Argonne National Laboratory

Towards Passing the One Trillion Quadrillion Mole CSF Expansion Length in CI Calculations concerning abstract see the attachment

18 Jul 2006, 3pm

(Tuesday)

Ron Shepard

Argonne National Laboratory

The Subspace Projected Approximate Matrix (SPAM) Iterative Diagonalization Method

19 Jul 2006

(Wednesday)

Attila Tajti

Eötvös Lorand University Budapest

On the evaluation of the non-adiabatic coupling vector with Coupled-Cluster wave functions

19 Sep 2006

Christoph Marx STIRAP-like dynamics in extended Λ-systems

28 Sep 2006, 3pm

Sergio

12 Oct 2006

Jaroslaw Szymczak

16 Nov 2006

Mario Barbatti

22 Nov 2006

(Wednesday)

Gunther Zechmann Photochemistry of 6-Aminopyrimidine and Thymine

29 Nov 2006

(Wednesday)

Matthias Ruckenbauer

Gridcomputing

What the future has up its sleeve for our brave new world

7 Dec 2006

Daniel Tunega Structural, spectroscopic and magnetic properties of MeOOH minerals (Me=Al, Mn, Fe)

13 Dec 2006

(Wednesday)

Ivelina Georgieva, Bulgarian Academy of Sciences, Sofia Adsorption of NO on Cobalt-Exchanged Chabazite and Mordenite Zeolites: a DFT study

14 Dec 2006

Adélia Aquino Modeling of the surface of the mineral Goethite

20 Dec 2006

Gunther Zechmann Christmas talk: Photochemistry of Fluoroethylene

24 Jan 2007

(Wednesday)

Werner Jakubetz Pulse Trains

25 Jan 2007

 

Alejandro López Castillo

8 Mar 2007

Silvicley Figueira da Silva, Institut für Allgemeine Physik, TU Wien Charge-exchange processes in collisions of slow ions with atoms and molecules

9 Mar 2007

(Friday)

Gunther Zechmann Valediction talk

16 Apr 2007

(Monday)

Daniel Tunega Acid-base pProperties of the (110) Goethite Surface: A Theoretical Study

17 Apr 2007

(Tuesday)

Annemarie Kelterer
TU Graz
Title to be announced

23 Apr 2007

(Monday)

Hasan Pasalic Comparison of methods to compute the potential of mean force

26 Apr 2007

(Thursday)

Marion Barbatti Nonadiabatic dynamics of heterocycles: progress report

2 May 2007

(Tuesday)

Alexander F. Sax
Institut für Chemie
Karl-Franzens-Universität Graz
Theoretical description of the growth of films of amorphous silicon in CVD processes

10 May 2007

(Thursday)

Bernhard Sellner Photodynamics and Photochemistry of Pyrrole

21 May 2007

(Monday)

Matthias Ruckenbauer Talk rescheduled - new date will be announced

14 June 2007

(Thursday)

Jarek Szymczak Title to be announced

26 June 2007

(Tuesday)

Adelia Aquino Title to be announced

11 October 2007

(Thursday)

Herbert Georg Importance of solute polarization for calculating molecular properties

24 October 2007

(Wednesday)
Bernhard Sellner Photodynamics of pyrrole starting at a conical intersection

14 November 2007

(Wednesday)
Werner Jakubetz Patterns in laser driven tunneling

22 November 2007

(Thursday)

Ivelina Georgieva Theoretical Study of Metal - Ligand Interaction in Sm(III), Eu(III) and Tb(III) Complexes of Coumarin-3-Carboxylic Acid in Gas Phase and Solution

6 December 2007

(Thursday)

Hasan Pasalic What is the influence of the Ca2+ cation on hydrogen-bonded systems in water and how to calculate the association energy in solution?

13 December 2007

(Thursday)

Carol Parish

University of Richmond, USA

Molecular Studies of HIV and Anti-Cancer Warhead Drugs

10 January 2008

(Thursday)

Felix Plasser Bipyridyldiol: Recent Results

17 January 2008

(Thursday)

Jaroslaw Szymczak Title to be announced

24 January 2008

(Thursday)

Bernhard Sellner Reaction Path - An overview

30 January 2008

(Wednesday)

Matthias Ruckenbauer Title to be announced

6 March 2008

(Thursday)

Andreas Markmann

Department of Chemistry, Princeton NJ

Photoinduced processes in Chemistry, Biology and Electronics

13 March 2008

(Thursday)

Petr Slavicek

Prague Institute of Chemical Technology, Czech Republic

Dynamics of photoinduced reactions: molecules, clusters, droplets

19 March 2008

(Wednesday)

Matthias Ruckenbauer Title to be announced

26 March 2008

(Wednesday)

Adelia Aquino Title to be announced

2 April 2008

(Wednesday)

Daniel Tunega Title to be announced

9 April 2008

(Wednesday)

Kanjarat Sukrat Title to be announced

23 April 2008

(Wednesday)

Hasan Pasalic Complexation Energies of Hydrogen-bonded Systems. A Density Functional and Molecular Mechanics Study

30 April 2008

(Wednesday)

Jaroslaw Szymczak Title to be announced

7 May 2008

(Wednesday)

Bernhard Sellner Progress report about the ultrafast deactivation of ethylene

14 May 2008

(Wednesday)

Felix Plasser Title to be announced

21 May 2008

(Wednesday)

Mario Barbatti Title to be announced

28 May 2008

(Wednesday)

Matthias Ruckenbauer Title to be announced

4 June 2008

(Wednesday)

Adelia Aquino Title to be announced

11 June 2008

(Wednesday)

Daniel Tunega Title to be announced

25 June 2008

(Wednesday)

Hasan Pasalic Title to be announced

... presentation available for download

... picture of the speaker

... contains unpublished results and will be put online as soon as the paper has been accepted for publication

 

 

Tips & Tricks

 

Please note that there's an extensive documentation of the group's batch system available at http://www.univie.ac.at/columbus/shell/