Understanding molecular catalysis through computation and experiment Faraday Discussion

Join us in St Andrews in June 2027 for this edition of the Faraday Discussion series.

The Faraday Discussions are unique international discussion meetings that address current and emerging topics at the forefront of the physical sciences.

This meeting is for established and early-career scientists, postgraduate students and industrial researchers working on various aspects of Molecular Catalysis. It will provide an ideal forum for cross-fertilisation of ideas and understanding between the distinct but adjacent communities working in this exciting field. On behalf of the organising committee, we look forward to welcoming you to St Andrews.

Stuart Macgregor (Chair)

Why attend?

Find out more about Faraday Discussions in the video and FAQs see Useful links on the right.

At a Faraday Discussion, the primary research papers written by the speakers are distributed to all participants before the meeting ensuring that most of the meeting is devoted to discussing the latest research.

This provides a genuinely collaborative environment, where discussion and debate are at the foreground. All delegates, not just speakers, are invited to make comments, ask questions, or present complementary or contradictory measurements and calculations.

An exciting programme of talks and more

Take part in a well-balanced mix of talks, discussion, poster sessions and informal networking, delivered by our expert events team. You can explore the full programme in the downloadable files on the right whether youre attending in-person or online, every minute provides an opportunity.

The conference dinner, included in the registration fee, contains the Marlow Cup ceremony: a unique commemoration of past Faraday Discussion organisers that is sure to encourage further discussions over dinner.

In-depth discussion with leaders in the field

World-leading and established researchers connect with each other and early-career scientists and postgraduate students to discuss the latest research and drive science forwards. Its a unique atmosphere and challenging others to get to the heart of the problem is encouraged!

Your contributions, published and citable

A citable record of the discussion is published in the Faraday Discussions journal, alongside the research papers. Questions, comments and remarks become a valuable part of the published scientific conversation, and every delegate can make a major contribution.

Discover Scotland

The Discussion will take place in St Andrews. Step out to explore the town while you're here or stay a few extra days to explore the surrounding area.

Themes

Four themes will showcase the diverse strategies deployed to understand catalysis at the molecular level. Each theme will have contributions from both experiment and computation, emphasizing the complementarity of these approaches and promoting the sharing of ideas. Cutting-edge developments will be highlighted, as well as current challenges in each field. Ultimately, is it such multi-disciplinary insights that will provide the basis for developing sustainable catalysis operating with optimal efficiency, selectivity, recyclability, resource security and at scale.

Transition metal catalysis

Textbook transition metal catalytic cycles mask a more complex, dynamic reality in which reactants, intermediates and products all mix in solution, often with additives and counterions. Off-cycle processes may add side-products and catalyst decomposition, while 1st row transition metal and photo(redox) catalysis bring one-electron, open shell and excited state chemistries. This session will discuss the latest developments in spectroscopic characterisation, kinetic studies and micro-kinetic modelling, as well as the use of clustering and micro-solvation algorithms in sophisticated computational studies. It will explore the extent to which these approaches can bring quantitative insights to bear on the challenge of refining catalyst performance.

Main group and heterometallic catalysis

Advances in bond activation chemistry at s- and p-block elements, as well as heterometallic systems, signal the potential for integrating these steps into catalytic systems that could in turn provide attractive alternatives to transition metal catalysis. This session will discuss the state of this field, highlighting specific and global solvation effects and the complex equilibria that are particularly challenging feature of this area. Molecular dynamics simulations have proved particularly impactful here, providing a means to model speciation in solution and its impact on reactivity.

The role of data science

Ideally, computational models reflect the true complexity of molecular catalysis; in reality, this exceeds current capabilities, especially when using quantum mechanical techniques. Machine learning presents an attractive way forward, by defining atom-atom potentials that promise orders of magnitude in computational speed-up. Building on data-driven discovery techniques, machine learning can simultaneously optimise the many variables that feed into the design of catalytic processes and thus predict new catalysts. This theme will showcase the latest developments and current challenges, for example, data availability, transferability across systems and how to enable non-experts to use these new tools appropriately in their research.

Homogeneous catalysis at interfaces

Various current approaches tackle the key issues of catalyst separation and recyclability: grafting molecular catalysts onto supported surfaces; incorporation into metal organic frameworks; use of nanoparticles; single-site catalysts; chemistry without solvent via mechanochemistry or single-crystal to single-crystal transformations. These methods introduce complex interfacial chemistries and transport phenomena that challenge experimental characterisation and modelling. They also present opportunities: control of selectivity through confinement effects; exploiting different reactivities as a function of nanoparticle size and morphology. This session will discuss these approaches, contrast them with solution-phase catalysis and showcase the latest experimental and computational strategies.