Research Topics

Click on the title (or image) of each section to see a list of selected publications.


Theory Development

image Theoretical models provide insight into fundamental processes involved in chemical and physical phenomena. Analytical theories and numerical models with universal relevance to a variety of problems with different physical origins are essential tools of theoretical chemistry.


Modelling Electrostatic Interactions

image Electrostatic interactions between charged polarisable particles underpin a great variety of diverse physical phenomena - from tribocharging of pharmaceutical powders, to charge scavenging in the Solar System, to self-assembly of particles in the gas phase, in solvents and on surfaces.


Transformation of Nanostructure under the Electron Beam: Atomic Imaging and Computational Modelling

image High-resolution transmission electron microscopy correlated with quantum chemical modelling demonstrate that a variety of structure transformations take place under the electron beam irradiation. Understanding the dynamics and the effect of the electron beam on properties of nanostructures is the key to control of chemical functionality and practical applications of nanomaterials.


Modelling (Nano)materials Properties

image Behaviour and properties of nanomaterials are rarely similar to their bulk structure. Computational modelling plays an important role in determining these changes at the nanometer scale. It guides experimental efforts towards economical and feasible design of new materials.


Gas Storage, Separation, and Selectivity in Porous Solids

image We study new generations of multi-functional porous materials suitable for gas storage, selectivity and purification, decarbonisation, and chemical reactivity.