Research
The Tilby Lab conducts research at the intersection of synthesis, catalysis, and physical organic chemistry. Our work integrates experimental techniques, computer-assisted methods, and machine learning as a foundation to drive new discoveries. Our fundamental objective is to uncover new insights and principles that allow us to predict and discover new chemical reactivity, furthering our ability to efficiently build more intricate molecules. We organize our research into three broad, interconnected themes:
Synthesis & Catalysis
The field of synthetic methodology provides us with the opportunity to create desirable reactions for the exploration of new areas of chemical space and generate complex molecules in fewer steps. The research in the Tilby Lab is particularly focused on making more sustainable reactions by utilising photochemistry, developing organocatalytic systems, and applying high-throughput experiementation techniques. To achieve this outcome we utilise our interdisciplinary skills to accelerate reaction discovery and provide an intricate understanding of the systems under study. Therefore, a considerable emphasis is placed on designing catalytic processes at the molecular level to harness underutilised interactions and physical phenomena. By taking this approach we have the potential to control reaction outcomes including product distribution, selectivity and generality.
Selected Publications: Science 2022, 377, 1323, Angew. Chem. Int. Ed. 2021, 60, 25680
Digital Chemistry
Within our group, we apply digital chemistry in its broadest sense, from the application of computational methods to the use of machine learning algorithms. We are particularly focused on how modern data science techniques can be used to expedite the process of developing and understanding new chemical reactions. Our digital chemistry strategy primarily focuses on the parameterisation of organic molecules to deepen the comprehension of chemical space. This aspect is also enabling us to establish cooperative data science workflows for reaction optimisation and exploration. Within this research theme we require the construction of robust databases for molecules and chemical reactions, where we continuelly consider how automation can facilitate our programme of study. Furthermore, by combing experimentation and machine learning protocols we are advancing predictive models that can enhance our knowledge of the methodologies us and others have created.
Selected Publications: J. Am. Chem. Soc. 2024. (ASAP), J. Am. Chem. Soc. 2023, 145, 27810
Mechansim
At the core of developing new reactions is the fundamental principles that govern them. Therefore, we believe it is imperative to combine experimentation and computational chemistry to probe reaction mechanisms in detail. A particular focus of our groups research is based on designing and applying physical organic techniques to extract specific information on select transformations. In conjunction, we consider how taking a statistical approach can infer general rules for the reactions we have developed. The Tilby lab also routinely analyses reactions on an atomic scale, with quantum mechanical methods such as density functional theory (DFT). DFT along with advanced computational methods such as Born-Oppenheimer molecular dynamics (BOMD) and variational transition state theory (VTST) has allowed us to understand the fundamental features with govern our reactions and is aiding in the design of new catalytic systems.
Selected Publications: Nat. Synth. 2024 (ASAP), ACS Catal. 2022, 12, 6060