RESEARCH | Structural Chemistry and Theory
Discovering Molecular Structure, Bonding and Reactivity with
Computational Quantum Chemistry
Chemical Bond Theory and the Foundations of Chemistry
Our research in chemical bonding tackles foundational questions that lie at the core of chemistry. We aim to uncover what truly holds atoms together, how electronic structure governs molecular behaviour, and how these phenomena can be rigorously described using both established and emerging theoretical frameworks. A central focus is the further development of interference energy analysis, which reveals how quantum interference underpins different types of chemical bonds within a unified conceptual framework. We are also interested in the role of quasi-classical effects in dictating structural and isomeric preferences. In this context, we design and apply advanced methodologies that offer a deeper, more nuanced understanding of bonding—particularly in exotic or borderline cases where conventional models break down. This work provides the microscopic foundation for all other areas of our research, enabling more accurate interpretations of reactivity, stability, and molecular transformations.
Astrochemistry, Astrobiology, and the Origin of Life
Our group is deeply engaged in the field of astrochemistry, modelling the formation, stability, and spectroscopic properties of molecules in space—from diffuse interstellar clouds and circumstellar envelopes to icy grains in protoplanetary disks and comets. We simulate radiation-driven chemistry under extreme astrophysical conditions and investigate the emergence of molecular complexity in prebiotic environments, contributing to broader questions in astrobiology and the chemical origins of life. Our research extends to the prediction and identification of potential biosignatures, providing theoretical support for telescopic and space mission observations. We also explore the behaviour of materials relevant to space science, including the effects of irradiation and low-temperature environments on molecular systems, with implications for planetary surfaces, spacecraft materials, and astrochemical reactivity. Working in close collaboration with international partners, we help interpret astronomical spectra and model interstellar ices, reaction networks, and energetic processing in environments where experimental data are limited or inaccessible. This is our "macroscopic frontier"—unravelling how the chemistry we understand on Earth manifests across the Universe.
Design and Characterisation of Functional Molecules
In parallel, we apply our theoretical and computational expertise to the rational design and characterisation of functional molecules and materials with applications across energy, health, sustainability, and advanced molecular technologies. We investigate how structure, reactivity, and function intertwine, using quantum chemical and multiscale modelling tools to predict properties, guide synthetic targets, and support experimental collaborations. A significant portion of our work focuses on main-group chemistry, particularly boron-based systems, whose unique electronic structure enables diverse reactivity and bonding motifs. We study N-heterocyclic carbenes (NHCs) and related ligands as stabilising platforms for low-valent main-group species, enabling access to compounds with unusual oxidation states, non-classical bonding configurations, and novel reactivities. These species open up possibilities for metal-free catalysis, small molecule activation, and bond activation processes that mimic or rival transition-metal behaviour. Our group also contributes to the computational development of bioactive molecules, with a particular focus on compounds designed to address neglected tropical diseases. These efforts include evaluating structure–activity relationships, predicting photophysical properties for bioimaging agents, and optimising molecular systems for improved efficacy and biocompatibility, in close alignment with the UN Sustainable Development Goals. Through these efforts, we bridge fundamental theory and real-world application, ensuring that our insights into bonding and reactivity contribute directly to the design of next-generation molecules and materials.
