Theoretical chemistry groups

Price category production, departmental, institutional Platforms PC (Linux, Windows-98, Windows-NT), UNIX Contact information Theoretical Chemistry Group Dipartimento di Chimica IFM Via Giuria 5-1-10125 Torino, Italy crystal ch.unito.it... 

INDPROP, The molecular properties calculation package developed at the Theoretical Chemistry Group, Department of Chemistry, University of Pune, Pune, India. See also Bapat, S. V., Shirsat, R. N., and Gadre, S. R. Chem. Phys. Lett. 1992, 200, 373. See also Balanarayan, P. and Gadre, S. R. J. Chem. Phys. 2003, 115, 5037. 

Theoretical Chemistry Group, Debye Institute, Utrecht University, P. O. Box 80052, NL-3508 TB Utrecht, The Netherlands... 

The University of Western Ontario built up a strong theoretical chemistry group in the short span of four years with the appointments of Bill Meath and Patrick Jacobs in 1965, Colin Baird in 1968, and Alan Allnatt the following year. 

Theoretical Chemistry Group, Debye Institute, Utrecht University,... 

J. Verbeek, J.H. Langenberg, C.P. Byrman, J.H. van Lenthe, TURTLE-An ab initioVB/VBSCF/VBCI program Theoretical Chemistry Group, Debye Institute, University of Utrecht, 1993. 

International cooperation had become the rule in universities and research institutions. Computers became cheaper so that it became possible to purchase minicomputers such as VAX 11/780 (Digital Equipment Corporation), Perkin-Elmer 8/32, or Convex C220 for dedicated purposes. For a number of theoretical chemistry groups, this helped them to become independent of the long queue of users at their university central computer. In addition, access over a network to machines at a remote site became realistic, even if it was only via a 1200-baud special telephone line. For these reasons the... 

Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, IL 60439, USA... 

Annual Report of the Theoretical Chemistry Group, October 1984 to September 1985, Argonne National Laboratory, 1985. 

D. R. Salahub, Department de Chimie, Universite de Montreal, CP 6128, Succ. A, Montreal, Quebec H3C 3J7, Canada R. Shepard, Theoretical Chemistry Group, CHM, Argonne National Laboratory, Argonne, Illinois 60439, USA... 

Alberto Vela was born in Mexico City. He received his B.E. in the Faculty of Chemistry-UNAM. He obtained his Ph.D. in science in 1988 in the Department of Chemistry at UAM-lztapalapa under the supervision of J.L. Gazquez. In 1993 he was a Visiting Researcher, for almost 2 years, in Professor Dennis R. Salahub s group where he started his journey with the program deMon. From 1983 to 1997 he was Full Professor of the Department of Chemistry at UAM-I where he participated in the creation of the Theoretical Physical Chemistry group. After 14 years in UAM he moved to Cinvestav where he started the Theoretical Chemistry group in 1997. In this later institution he is Full Professor of the Department of Chemistry. 

Among the early theoretical chemistry groups is the laboratory in Bordeaux, where Jean-Claude Rayez introduced reaction dynamics and kinetics studies in connection with experimentalists working on molecular beams. The group in Pau, under the direction of Alain Dargelos, is concerned with the computation of spectroscopic properties. 

Dovesi, R., Saunders, V. R., and Roetti, C. (1992) CRYSTAL 92, an ab-initio Hartree-Fock LCAOprogram for periodic systems. Theoretical Chemistry Group, University of Turin and SERC Daresbury Laboratory. 

Theoretical Chemistry Group, Physical and Theoretictd Chemistry Laboratory,... 

Stephen Wilson Theoretical Chemistry Group, Physical and Theoretical Chemistry Laboratory, University of Oxford, Oxford, 0X1 3QZ, UK... 

Long-term positions ensued. In 1962, he accepted a faculty position at Technion, where he established his research program and worked with several graduate students. Then in 1967 he accepted a position as Research Leader in the newly formed theoretical chemistry group at Battelle Memorial Institute in Columbus, Ohio, adding an adjunct professor position in the Chemistry Department at Ohio State University a year later. After several years in Columbus, Shi and Vera became US citizens. In 1981, he left Battelle and became full time on the Ohio State University faculty. He retired at the end of 1994. 

A very instructive collection of introductory lectures to many different topics in quantum chemistry (including all those mentioned in this chapter) has been provided by the Lund group. A first collection of these lecture notes has been published by Springer-Verlag [599,600], but the latest version of these continuously developed notes can only be obtained from the theoretical chemistry group at Limd University (http //www.teokem.lu.se). 

The AUiant FX at UNLC, the national conqiuter center in Denmark, is available to the theoretical chemistry group through grants fk>m the Danish Natural Sciences Research Council and the College of NatuM Sciences at Aarhus University. 

Nowadays, Belgimn counts around 200 theoretical chemists, spread over 10 universities (Fig. 1). This special issue includes contributions from flie different theoretical chemistry groups, illustrating the diversity and richness of the field whereas this Editorial is the occasion to sketch some aspects of the evolution of quantum chemistry and theoretical chemistry in our country. 

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