Research Focus
Materials Modelling
Our lab is applying existing computational methods for crystal structure prediction (CSP) to looking at complicated crystal forms such as ternary molecular ionic cocrystals and molecules that have a high propensity for hydration. In doing such fundamental work, we are pushing the boundaries of what CSP can be used for Despite the fact that zero-kelvin energy form landscapes are not representative of the true polymorphic diversity of the systems under study, our work has shown that such calculations can be complemented with property predictions that nevertheless provide a useful and sometimes accurate picture of the crystallization behaviour of the system under study.
Green Chemistry
Our lab is interested in the application of mechanochemical methods to support the chemical degradation, depolymerization or remediation of a range of organic pollutants found in the environment. These range from persistent organic pollutants such as polycyclic aromatic hydrocarbons (PAHs) found in soil to plastic waste materials. We use crystallographic, chromatographic and spectroscopic techniques to monitor our mechanochemical processes.
Functional Materials
Our group is also pioneering the use of DFT methods to support the discovery of new functional materials such as functional 2D and 3D materials. Specifically, we are collaborating with chemists and engineers to provide computational modelling data to support the discovery of mechanically compliant molecular crystals and functional 2D (graphene, MXene) materials with useful optoelectronic materials.
Collaborators
- Prof. Pancě Naumov, New York University Abu Dhabi, UAE.
- Prof. Tomislav Friščić, McGill University, Canada.
- Prof. Malla Reddy, Indian Institute of Science Education and Research Kolkata, India.
- Prof. Deepak Chopra, Indian Institute of Science Education and Research Bhopal, India.
- Dr. Felipe García, Nanyang Technological University, Singapore.
- Dr. Isaac Sugden, Imperial College London, UK.
