CATCO Presentations

Seminar Series of CATCO, 2013

Feb. 1, 2013

Marek Freindorf: Mechanism of Rearrangement Reactions described with Coupled Cluster theory

Feb. 8, 2013

Thomas Sexton: Investigation of Lewis-Acid Catalyzed Diels Alder Reactions with URVA – Experiences how to use charge distribution, second derivatives of internal coordinates and reaction path videos

Feb. 15, 2013

Elfi Kraka: Consideration of the BSSE for highly-correlated methods: Inter- and intramolecular BSSE and the basis set completeness problem

Feb. 22, 2013

Dieter Cremer: The Electron Localization Function of Becke and Edgecombe: Method and application possibilities

Feb. 29, 2013

Rob Kalescky: H-bonding in the formic acid dimer – Analysis of the experimental vibrational spectrum in terms of local vibrational modes

March 8, 2013

Dieter Cremer: Spin-orbit coupling

March 22, 2013

Alan Humanson: Pancake bonds

April 5, 2013

Dieter Cremer: Use and misuse of BS-UDFT for the description of singlet biradicals

April 12, 2013

Elfi Kraka: Chemistry of the Enediynes

April 19, 2013

Thomas Sexton: Description of Catalytic Cycles by the Energetic Span Model

April 26, 2013

Dani Setiawan: Stability analysis of Hartree-Fock Wavefunctions

May 15, 2013

Thomas Sexton: The 4-phase mechanism of 1,3-dipolar cycloadditions

Specific CATCO-Presentation:

Dieter Cremer and Wenli Zou, Local Vibrational Modes: A new Tool to Describe the Electronic Structure of Molecules, SWTCC, Texas A&M, Friday, October 26, 2012. Click here to view the presentation.