Wilson - Computational chemistry and quantum chemistry

Our group carries out research with the use of state-of-the-art computational quantum chemistry methods; using computers to solve chemical and biochemical problems. We are involved in a Nobel Prize winning field of research – computational chemistry.

Computer calculations are carried out to model molecular structures, properties and spectroscopies, as well as energetics of reactions. We collaborate with a number of international and national research groups. We have a particular focus on understanding fundamental properties of chemical bonding and electronic structure, which we use in the design of new chemistry and new materials.

The ultimate goals of this research are:

  • the understanding of molecular properties as they relate to the electronic structure of molecule and atoms
  • the application of computational quantum chemical methods to chemical and biochemical problems.

Research areas

Computational quantum chemistry – development and benchmarking

The development and benchmarking of new theoretical methods is an area of interest. Our group has contributed to the DALTON quantum chemistry program. Benchmarking quantum chemistry methods is a central component of this work. As an example, DFT analytical geometrical and magnetic second derivatives have been implemented within Dalton. The first allows the efficient calculations of molecular hessians and harmonic vibrational frequencies, while the second allows the calculation of magnetic susceptibilies (magnetizabilities) and molecular g-tensors. The implemented analytical magnetic second derivatives magnetic include the use of London orbitals (i.e., the GIAO method) for the calculation of magnetizabilities and rotational g-sensors. Along with the implementation of these methods we have been involved in carrying out benchmark calculations and applications of DFT magnetic properties.

Benchmarking is an integral component of our research, due to the need to accurately and reliably predict molecular properties.

Probing new and novel chemistry

Our group makes fundamental contributions to understanding the bonding, reactivity and properties of main group and metal containing molecules. This work has a predictive component, in that we aim to predict and develop new chemistry. We are particularly interested in chemistry with unusual and novel bonding environments.

For example, we have recently proposed the first ligand stabilized C2 diatomic molecule, with ligands of N-heterocyclic carbenes or phosphines (which has subsequently been synthesized). One aspect of this work is to predict stable forms of 'unstable' molecules, such as the cyclopentadiene cation. We are also interested in exploring beryllium chemistry, which is difficult to carry out experimentally due to the toxicity of beryllium. We also explore reactivity to understand mechanisms, which will enable future predictions of reactivity (and products of reactions).

Metal chemistry and luminescent materials

Metal-containing molecules are a challenge for computational methods, yet such molecules are the essence of modern materials. We are interested in modeling main group and metal chemistry for both fundamental understanding and the development of applications.

We use computational chemistry to model important optical properties of light-emitting substances (e.g. iridium complexes). We are interested in both absorption (fluorescence) and emission (phosphorescence) properties in the development of LEDs and sensors (materials science). We are focused on the electrochemical and photophysical properties of metal-containing species, and have published a significant number of papers utilizing Ru and Ir complexes. We are also exploring gold chemistry in collaboration with experimental colleagues.

We are interested in the application of computational quantum chemistry to transition metal chemistry; for molecular structures, properties, spectroscopies and chemical reactions. Transition metal chemistry impacts on organometallic chemistry and biochemistry. One area of interest in the magnetic, electric and optical properties of metallocene type molecules, such as ferrocene and ruthenocene (and derivatives). These molecules may be considered prototypes of many organometallic compounds. Derivative metallocenes show promise as non-linear optical materials. We are interested in the accurate modelling of optical properties of metallocenes with the goal of discovering new, optically active materials.

Molecular modeling and computer-aided drug design

Work in understanding biochemical process is directed in two areas: gas-phase studies of biologically important molecules, and modelling of inhibitor-protein interactions. That is, computational drug design.

In the area of medicinal chemistry we are looking at kinases – a group of proteins that are involved in the signalling pathways of a whole bunch of different diseases, including cancer and Alzheimer's. If we could stop these kinases working, we could target those disease states. Our group uses molecular modelling programs to design small molecules that block the kinases' active sites. We collaborate with medicinal chemists and biologists in the design, synthesis and testing of new compounds. We are also interested in benchmarking molecular modelling methods, with the aim of better understanding the performance (accuracy and reproducibility) of such statistical-based methods.

In the area of gas-phase chemistry we probe the structures and reactions of gas-phase ions. That is, we are modelling mass spectrometry and spectroscopy. One particular interest are gas-phase basicities, acidities and proton affinities (PA) of molecules of biochemical interest, such as amino acids. We collaborate with experimental colleagues in unravelling the complex spectra obtained from conformationally flexible molecules.

Meet the team

Group members

Wilson GroupGroup leader

Dr David Wilson

PhD students

Khalidah Al-Furaiji
Terri Field-Theodore
Johnny Agugiaro
Andrew Molino
Patrick Robertson

Masters students

Ishara Peiris
Aishvaryadeep Kaur


See a full list of publications on Google Scholar [external link], ResearchGate [external link], ResearcherID [external link] or view Dr David Wilson's profile.