The CaTCaN group uses a broad range of computational techniques to study systems ranging in size from a few atoms, through nano-scale materials and devices to biologically relevant species such as enzymes and proteins. This requires the use of an extensive pallet of techniques from state-of-the-art quantum mechanical electronic structure methods to large scale molecular modelling and statistical approaches. The group is actively involved in finding new and innovative approaches to make methods appropriate to problems on different scales work effectively in concert to deliver new insight into chemical and biological systems.
Electronic Structure Method Development
At the finest level of detail the quantum mechanical interactions of electrons must be described accurately to allow for quantitative chemical predictions. The development of new higher accuracy approaches to electronic structure theory, whilst striving for computational efficiency, is a key research area in the CaTCaN group. Our efforts include extensions of density-functional theory, the most widely applied electronic structure method in chemistry, physics and materials science. These extensions deal with: the treatment of complex electronic structures, such as those found in systems containing d- and f-block elements; the treatment of systems in the presence of arbitrary strength electromagnetic fields, ranging from those found in the lab through to those found on stellar objects; the treatment of molecular systems and the properties of molecules in excited states. We also perform research into the interface between density-functional methods and ultra high accuracy ab initio wave function based methodologies, aiming to deliver the best of both worlds - high accuracy at low computational cost.
The area of nano-technology is rapidly evolving and provides an exciting arena for the application of computational approaches. The CaTCaN group studies a range of nano-scale systems and devices, providing computational insight into their properties and behaviour. Modern computational nano-science is able to provide chemical predictions of a a quality capable of guiding experimental efforts. The technological applications of nano-science are far reaching in the the fields of medicine and health, physics, engineering and chemistry.
Molecular Systems in Complex Environments
Molecular systems are rarely found in isolation. In general effects of the molecular environment and inter-molecular interactions can be decisive in determining chemical properties. Such environments can range from mixtures of gas phase molecules to molecule-solvent interactions to molecules in biological systems such as enzymes. Each of these environments may be subject to external perturbations such as temperature, pressure or external electric and magnetic fields. The CaTCaN group investigates theoretical models designed to capture the effects of these environments on molecular species and their properties.
Spectroscopy is central to experimental chemistry. Experimental spectroscopic studies can be used to determine molecular properties, elucidate molecular structure and dynamics and understand the electronic, vibrational and rotational states of molecules. Experimental spectra are often complex and computational approaches can help clarify assignments and interpretation. A wide range of spectroscopic techniques and parameters are studied computationally by the CaTCaN group including: Infra-red spectroscopy, Raman spectroscopy, electronic spectroscopy, nuclear-magnetic resonance spectroscopy.