1 / 76

Prof. Tom Ziegler - Department of Chemistry University of Calgary-Calgary,Alberta,Canada T2N 1N4

Thursday Februar 22, 2007 19.00 - 21.00 pm. Prof. Tom Ziegler - Department of Chemistry University of Calgary-Calgary,Alberta,Canada T2N 1N4. Density Functional Theory. Approaching Chemistry from First Principle. Early Atomic Theory. QUANTUM

layne
Télécharger la présentation

Prof. Tom Ziegler - Department of Chemistry University of Calgary-Calgary,Alberta,Canada T2N 1N4

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Thursday Februar 22, 2007 19.00 - 21.00 pm. Prof. Tom Ziegler - Department of Chemistry University of Calgary-Calgary,Alberta,Canada T2N 1N4 Density Functional Theory. Approaching Chemistry from First Principle

  2. Early Atomic Theory

  3. QUANTUM MECHANICAL HEAVEN Rung 5 Rung 4 Hyper-GGA Meta-GGA Rung 3 GGA Rung 2 Rung 1 LDA JACOBS LADDER OF DFT

  4. Biological Molecules Metal Surfaces Solids

  5. Electronic Spectrum of Permanganate Exp Calc Baerends et al. J.C.P 2005

  6. Results I : scalar ZORA W(CO)6 W(CO)5PF3W(CO)5PCl3W(CO)5WI3cp-W(CO)3HWF6 Tungsten compounds J.Autschbach , T. Ziegler, JCP (2000), 113.9410

More Related