Research Topics
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We develop theoretical models and their numerical realisations which provide insight into fundamental processes involved in chemical and physical phenomena. Fundamental theoretical analysis is universally relevant to problems with different physical origins, and it represents one of the essential tools of science. |
Modelling Electrostatic Interactions
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We study electrostatic interactions between charged polarisable particles which underpin a great variety of applications - from tribocharging of pharmaceutical powders, to charge scavenging in the Solar System, to guided and 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
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High-resolution transmission electron microscopy correlated with quantum chemical modelling aids our understanding of the effects of the electron beam on properties, chemical functionality, and dynamics of nanomaterials. |
Modelling (Nano)materials Properties
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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. |
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We investigate the reactivity and selectivity of single metal atoms and metal nanocatalysts for applications in heterogeneous catalysis. |
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We study new generations of multi-functional porous materials suitable for gas storage, selectivity and purification, decarbonisation, and chemical reactivity. |