Monday 4th September
08:45 - 09:10: Registration and coffee
9:10 - 9.15 Welcome to the Inaugural Lennard-Jones Centre Meeting
9.15 - 9.50 Richard Saykally, Berkeley, Linnett Lecture Probing Complex Aqueous Interfaces
9.50 - 10.25 Karsten Reuter, FHI Berlin, Multiscale Modeling of Operando Energy Conversion Systems
10.25 - 11:00 Sotiris Xantheas, PNNL, The Many-Body Expansion in Science
11.00 - 11:20 coffee
11.20 - 11:55 Biman Bagchi, Indian Institute for Science, Bangalore, Multidimensional Non-Markovian Rate Theory
11:55 - 12:30 Rosana Collepardo-Guevara, Cambridge, Multiscale modelling of biomolecular phase separation
12:30 lunch and free time
Poster set up in the Grace Howard Room before afternoon session
16:00 - 16:20 coffee
16:20 - 16.55 Jerelle Joseph, Princeton, Understanding and engineering biomolecular condensates through multiscale computer simulations
16:55 - 17:30 Nisanth Nair, IITK, Exploring Rugged Energy Landscapes of Chemical Reactions
17:30 - 18:30 posters. Grace Howard Room.
18.30 conference barbecue dinner, Downing College. Fellows' Garden (Hall in the event of rain.)
Tuesday 5th September (Roy Johnston memorial session)
08:45 - 09:10: coffee
9:10 - 9:15 Christian Schoen, MPI Stuttgart, Introduction to the session
9.15 - 9.50 Dwaipayan Chakrabarti, Birmingham, Colloids Get Creative: Key to Open Cystals
9.50 - 10.25 Anna Peacock, Birmingham, Coiled coils as ligands for inclusion in the inorganic chemist’s toolbox
10:25 - 10:45 coffee
10.45 - 11:20 Ilyas Yildirim, Florida Atlantic, Small molecules targeting RNA: A computational study
11.20 - 11:55 Martin Head-Gordon, Berkeley, Density functional theory for simulating core spectroscopy: Problems, solutions and applications
11:55 - 12:30 Michele Ceriotti, EPFL, (Why) do we need symmetry in atomic-scale machine learning?
12:30 lunch and free time
15:40 - 16:00 coffee
16:00 - 17:00 flash talks session: Michelle Anderson, Angela Harper, Hyunwook Jung, Yair Litman and Jeet Majumdar
17:00 - 18:00 mixer session in the Grace Howard room - refreshments will be provided
Wednesday 6th September
08:45 - 09:15: coffee
9.15 - 9.50 Teresa Head-Gordon, Berkeley, Importance of Electrostatics and the Role of Interfaces for Chemical Transformations
9.50 - 10.25 Jason R. Green, University of Massachusetts Boston, Speed limits on dissipation from molecular dynamics
10:25 - 11:00 Frank Noe, FU Berlin, Rare event sampling with generative machine learning
11.00 - 11:20 coffee
11.20 - 11:55 Bora Karasulu, Warwick, Understanding the Solid-Solid Interfaces within All-Solid-State Batteries using Atomistic Simulations: A case study of Lithium Thiophosphide (Li-P-S) Electrolytes
11:55 - 12:30 Maria Fyta, Aachen, Molecular modelling of nanoporous structures for biological and chemical applications
12:30 lunch and free time
16:00 - 16:20 coffee
16:20 - 16.55 Houlong Zhuang, Arizona State University, Materials Design in the Information Age and Beyond
16:55 - 17:30 Srabani Taraphder, Indian Institute of Technology Kharagpur, Using Computer Simulation to Study pH Sensitivity of Enzyme Dynamics
18.30 Conference dinner, Dining Hall, Downing College
Thursday 7th September
08:45 - 09:15: coffee
9.15 - 9.50 Peter Wolynes, Rice University, Linnett Lecture Learning (from) Energy Landscapes
9.50 - 10.25 Kersti Hermansson, Uppsala, Descriptors for aqueous interfaces – a balance between Prediction and Insight
10:25 - 11.00 George Froudakis, University of Crete, Traditional theoretical methodologies combined with novel machine learning algorithms for addressing the gas storage problem in nanoporous materials
11.00 - 11:20 coffee
11.20 - 11:55 Cecilia Clementi, FU Berlin, Coarse-graining molecular models for classical and quantum systems
11:55 - 12:30 Bingqing Cheng, IST Austria, Thermodynamics: beyond one-component systems
12:30 lunch and free time
14:30: chauffeured punting trip or guided architectural walking tour of Cambridge
17:00 - 18:00 mixer session in the Grace Howard room - refreshments will be provided
Friday 8th September
08:45 - 09:15: coffee
9.15 - 9.50 Dame Clare Grey, Cambridge, Theory and experiment as applied to batteries - from DFT to continuum level studies
9.50 - 10.25 Hugh Burton, Oxford, Systematically improvable electronic wave functions for quantum computing
10:25 - 11.00 Edward Pyzer-Knapp, IBM, Materials Discovery in the Age of AI and Quantum Computing
11.00 - 11:20 coffee
11:20 - 11:55 Christopher Sutton, University of South Carolina, Machine learning the electronic band structure of materials
11.55 - 12.30 Birgit Strodel, Heinrich Heine University Dusseldorf, Exploring energy landscapes of protein aggregation and conformation switching in intrinsically disordered proteins
12:30 final conference lunch
14:00: walk to Grantchester Orchard
18.00 survivors' event. Drawing Room (ground floor of the Howard Building), Downing College.
