Quantum Inorganic Chemistry

Venue: University of York

Location: York,

Event Date/Time: Apr 14, 2003 End Date/Time: Apr 16, 2003
Abstract Submission Date: Mar 15, 2002
Paper Submission Date: Mar 15, 2002
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Advances in hardware and computational methods have opened up to the computational chemist areas of the periodic table which were largely inaccessible only a few years ago. This is reflected in the ever increasing number of computational papers in areas which have traditionally been classified as inorganic chemistry, with sophisticated electronic structure methods (including both ab initio and density functional approaches) being applied to complex inorganic systems. Therefore, a joint Faraday and Dalton Discussion in this expanding and exciting field is both important and timely, and will help to cement the growing links between computational and inorganic chemistry. The Discussion will focus on recent developments in all aspects of this field, including:

Structure and bonding
Mechanism, especially of catalytic processes
Bioinorganic chemistry
Transition metal chemistry
Main group chemistry
Spectroscopy, in particular the calculation of open shell systems and ligand field effects in d and f element compounds
Methodological advances
Heavy element complexes, especially relativistic effects