ProfessorSarah Masters

Professor Sarah Masters is a computational and experimental chemist specialising in advanced materials modelling and molecular-scale structural analysis. Her research integrates high-precision gas-phase experimental techniques with advanced quantum chemical modelling to reveal structure-property-reactivity relationships in molecules and functional materials. She uses experimental data to calibrate and validate theoretical models, ensuring predictive accuracy and chemical reliability. In parallel, her computational investigations provide insight into electronic structure, energetics and reaction mechanisms that cannot be accessed experimentally. This synergistic modelling-experiment framework enables development of robust, transferable models for complex chemical systems.

Sarah has also established advanced computational infrastructure and multimodal data analysis pipelines that integrate diverse experimental and theoretical datasets to deliver highly accurate, fully resolved molecular structures. Her contributions to materials modelling and structural chemistry have been recognised through journal front covers and featured hot article selections.

Current research areas include:

• Materials and Energy Related Modelling — Computational studies of materials relevant to clean energy, including hydrogen storage materials, MXenes, perovskites and sodium solid-state batteries, supporting innovation in clean energy, energy storage, and low-carbon technologies (UNSDG 7, 13).
• Sustainable Reaction Mechanisms — Quantum chemical exploration of mechanistic pathways such as surface-mediated nitrogen-reduction reactions, with applications in sustainable fertiliser production, natural systems chemistry, and renewable-energy technologies (UNSDG 2, 7, 13).
• Integration of Theory and Experiment – Combining high-precision experimental gas-phase data with computational chemistry to interpret molecular behaviour and provide fundamental support to validate theoretical models.