We make use of quantum chemical
methods, primarily Density Functional Theory (DFT), to explore the
molecular structure, bonding and energetics of inorganic, bioinorganic
and organometallic compounds, particularly those involving transition
metal ions.
With the development of very fast desktop computers and highly
efficient computer algorithms in recent years, DFT has become an
extremely powerful and reliable theoretical technique, not only for
rationalizing the structures and properties of known chemical systems
but also for exploring new or unknown chemistry. In particular, it is
ideally suited to the study of transition metal systems, including
their magnetic and spectroscopic properties.
Transition metal ions also play a crucial role in a number of important
industrial and biological processes, and increasingly DFT is becoming
an indispensable theoretical tool to probe the mechanistic and
energetic aspects underlying these processes.
Group Leaders
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