In memoriam Chava Lifshitz (1936 -- 2005)

The theoretical/computational chemistry group (est. 1996) is engaged in methodological and applied research in the area of molecular quantum chemistry. Our main areas of interest are (a) the development and validation of accurate theoretical thermochemistry methods (such as W1 and W2 theory) on the one hand, and (b) the exploration of reaction mechanisms by means of ab initio and density functional methods, with particular reference to homogenous catalysis by late transition metal complexes. Subsidiary research interests include (but are not limited to) basis set development and theoretical vibrational spectroscopy beyond the harmonic approximation.


Jan M.L. Martin
Department of Organic Chemistry
Weizmann Institute of Science
76100 Rehovot, Israel
Phone: +972 (8) 934-2533
FAX: +972 (8) 934-4142
GSM: +972 (54) 631-676
Contour plot of the B3LYP/LANL2DZ electron density in the Cipso-Hipso-Rh plane. [From: A. Vigalok, O. Uzan, L. J. W. Shimon, Y. Ben-David, J. M. L. Martin, and D. Milstein, "Formation of eta-2 C-H agostic rhodium arene complexes and their relevance to electrophilic bond activation" J. Am. Chem. Soc.120, 12539-12544 (1998).] [Figure 3]