Recently added articles from Canadian Journal of Chemistry:
Combined tight-binding/DFT investigation of the electronic structure of triimine-platinum(II)/TCNQ extended stacks.(Report)
Jul 01, 2009; ... Les complexes [Pt(tbtrpy)(X)][TCNQ], {tbtrpy = 4,4',4"-tert-[Bu.sub.3]-2, 2':6',2"-terpyridine; X = OH, SH; TCNQ = 7,7,8,8-tetracyanoquinodimethane} forment des empilements sandwiches avec des accepteurs nitriles qui conduisent a la formation d'assemblages supramoleculaires a chaines ...
Structure and stability of aquotetrafluorouranyl(VI) in the solid state--density functional study of [U[O.sub.2][F.sub.4]([H.sub.2]O)][[NMe.sub.4]].sub.2] x 2[H.sub.2]O.(Report)
Jul 01, 2009; ... Introduction Approximate density functional theory (DFT) has fertilized computational transition-metal chemistry tremendously, (3) especially since relativistic methods have been implemented that allow the proper treatment of heavy metals. (4) Complexes of the heaviest metals, ...
Moshinsky atom and density functional theory--a phase space view.(Report)
Jul 01, 2009; ... 1. Introduction Tom Ziegler's first article, from 1970, was written while he was a student under Professor Carl J. Ballhausen in the Department of Physical Chemistry at the University of Copenhagen. The department was an international center in theoretical chemistry, with many ...
An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package--Part II. COSMO for real solvents.(Report)
Jul 01, 2009; ... Introduction The modelling of solvent effects in complex systems of technological, geochemical, and biological significance is an important field of study. In the past several years, the conductor-like screening model by K1amt (2) has emerged as a promising tool for efficiently ...
Bond activation by group-11 transition-metal cations.(Report)
Jul 01, 2009; ... Introduction Oxidative addition and reductive elimination are ubiquitous as elementary reaction steps in homogeneous catalysis (2-4) (Scheme 1) and have been intensively investigated both experimentally (4-6) and theoretically. (6-12) A well-known class of processes involving ...