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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

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

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  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

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