The Computational Molecular Science (CMS) 2024 conference, which took place at the University of Warwick on 11-13 September 2024, was a great success.

CMS 2024 was the 7th edition of the biennial CMS series that commenced in 2008, organised by various hosts, with the previous three gatherings (2015, 2017 and 2019) held at the University of Warwick. Following the pandemic break, the CMS series resumed once again at Warwick, offering a premier platform for the UK computational modelling community to come together. This three-day event brought together a diverse group of computational chemists across the UK and overseas, covering topics ranging from machine learning to simulations of soft and biological matter, from quantum chemistry methods to energy materials and interfaces. The conference featured 5 keynote, 12 invited and 24 contributed talks run in two parallel sessions, providing a well-rounded perspective on the latest developments in different fields of computational chemistry.

The distinguished line up of speakers included Sarah Anne Harris (University of Leeds, UK), Noa Marom (Carnegie Mellon University, USA), Marjolein Dijkstra (Utrecht University, the Netherlands), Michele Ceriotti (EPFL, Switzerland) and Karsten Reuter (Fritz Haber Institute of the Max Planck Society, Germany).

CMS 2024 also offered several events for early-career researchers. The poster session showcased around 55 posters, contributing to the vibrant exchange of ideas among the participants, and offering an important opportunity for emerging researchers to discuss their work. The Royal Society of Chemistry (RSC) recognised the presenters of the top two posters with certificates and book vouchers. CMS 2024 also featured a discussion panel where earlycareer researchers heard about the diverse career paths in academia and industry from the experts and asked their questions. The panellists included Mark Storr (AWE), Antonia Mey(University of Edinburgh), Karen Johnston (Durham University), Hatem Helal (Valence Labs Inc. UK), and Svenja M. Janke (University of Warwick), and were moderated by Gabriele Sosso (Warwick Chemistry). CMS 2024 also co-hosted the Royal Society of Chemistry (RSC) Theoretical Chemistry Group's Graduate Student Meeting (13th September).The event was attended by over 130 individuals from various UK universities, companies, and international organisations, with 36% coming from different Warwick departments, highlighting the broad and vibrant computational research community at Warwick. Notably, the conference had 40 different affiliations, with 70% of attendees from the UK, while 40% of the talks were given by women. The conference not only highlighted the cutting-edge research and innovations in the field of computational and theoretical chemistry but also fostered new collaborations and networking among the brightest minds in the sector.

CMS 2024 was made possible thanks to the generous support of sponsors such as Royal Society of Chemistry (Theoretical Chemistry Group, Soft Matter and Molecular Systems Design & Engineering Journals), CCP5, CCP9, CCPBioSim, University of Warwick Institute of Advanced Study, and University of Warwick EPSRC HetSys2-CDT programme. CMS 2024 was organised by the Warwick Chemistry CaTCh Research CentreLink opens in a new window members, Livia Bartok-Partay, Svenja Janke, and Bora Karasulu and with valuable help from other CaTCh members and postgraduate students. Further information can be found on the CMS 2024 webpageLink opens in a new window.