Local vibrational mode analysis in solids

University of Birmingham & Southern Methodist University • Dr Adam A. L. Michalchuk & Prof. Elfi Kraka

I developed a theoretical framework bringing chemically-intuitive insight into the phonon dynamics of crystals. This included the development of a Python package implementing these methods, LModeA-k. This package will be released open-source in the near future.

Time- and mode-resolved simulation of kinetic energy redistribution in solids

University of Birmingham • Dr Adam A. L. Michalchuk

I developed methods to understand the shock-driven reactivity of solids by modelling the localisaton of kinetic energy in reactive distortions via anharmonic phonon scattering.

Rationalising ligand action in selective metal recovery through solid-state computational modelling

University of Edinburgh • Prof. Carole A. Morrison & Prof. Jason B. Love

I explored the thermodynamic drivers of selective precipitation of gold by a novel recyclable diamide by means of computational modelling of ligand-ion interactions using density functional theory and topological analysis.

High pressure synthesis and characterisation of novel cation-ordered perovskites

Centre for Science at Extreme Conditions, University of Edinburgh • Prof. J. Paul Attfield

As an undegraduate student funded by the RSC Undergraduate Research Bursary, I synthesised new double double perovskites of the RMnMnReO6 family (R = La, Nd, Sm, Pr and Eu) and characterised their structures and physical properties.

Heterogeneous Catalysis for Photocatalytic Water Purification

University of Edinburgh • Prof. Neil Robertson

I was the leader of an undergraduate group research project involving the design, synthesis and testing of a floating foam-supported visible-light photocatalyst system for small-batch water purification.