Physical & Theoretical Chemistry Group study molecular structure, surface chemistry, computational chemistry,
as well as kinetics and reaction mechanisms. Our research thrust is to promote the understanding of electronic
structure calculations and mesoscale modelling in chemical systems and related phenomena towards problem solving.
Our research focuses on:
- Theoretical electronic structure methods and related methods for finding reaction mechanisms.
This encompasses both new theoretical concepts of first-principles quantum chemistry methods,
and their practical implementation in high-performance computational chemistry program packages
(Softwares)
- Interpretative methods for analyzing and interpreting chemical reaction mechanisms and reactive species,
obtaining information about the reaction rates and the overall energetics of the processes as well as about
the properties of the molecules involved in the reaction, including catalysts themselves, which helps
their identification in experiments.
- Predicting general reaction mechanisms, by combining first-principles derived predictors of chemical
reactivity (based on our intrinsic atomic orbital methodology) with high performance density functional methods.
- Computational modeling of heterogeneous chemistry relevant to climate and the environment, corrosion
inhibition, electronic structure calculations of organic, inorganic and organometallic complexes,
and magnetic and transport properties of metal-organic frameworks.
- Theoretical and computational approaches for biomolecular simulations and modelling, identification and
quantitative-structure-activity relationships (QSAR), drug discovery (anti-cancer drugs, anti-convulsion drugs)
protein-protein interaction networks, carbon capture and hydrogen storage in porous materials.