Abstract

14:00-15:00 – three 20 minute presentations on a ‘computational’ theme from senior post-docs across the RIGs:

Dr Kadi Liis Sar (Physical RIG )

Dr Emma King-Smith (Synthesis RIG )

Dr Sam Niblett (Materials RIG )

15:00-15:30 – coffee break in the Cyber Café (free!)

15:30-16:30 – Inaugural Lecture by Prof Angelos Michaelides FRS (1968 Professor of Theoretical Chemistry) ‘All of chemistry on computers. Close the laboratories, the future is here’

John Lennard-Jones of the Cambridge Chemistry Department wrote down his eponymous equation for intermolecular interactions almost a century ago. Since then the field of theoretical chemistry that he helped to pioneer has advanced beyond recognition. It now plays a central role — arguably the most central and unifying role — in all of Chemistry.

This talk will discuss some of the developments that have taken us to this exciting new frontier. It will include an overview of the research activities of the ICE group (https://www.ch.cam.ac.uk/group/michaelides/) and the exciting journey we are on to understand chemistry with the help of computers. The prediction and discovery of new phases of ice, the behaviour of water at interfaces, and the role of theory in heterogenous catalysis will be discussed (Nature 609 (7927), 512 (2022); Science 379, 474 (2022); Science 372, 1444 (2021); Nature Chemistry (in press)).

16:30-18:00 – drinks reception