Monday 4th September
9.00 - 9.45 Richard Saykally, Berkeley, Linnett Lecture Probing Complex Aqueous Interfaces
9.45 - 10.30 Karsten Reuter, FHI Berlin, Multiscale Modeling of Operando Energy Conversion Systems
10.30 - 11.00 coffee
11.00 - 11.45 Teresa Head-Gordon, Berkeley
11.45 - 12.30 Biman Bagchi, Indian Institute for Science, Bangalore, Multidimensional Non-Markovian Rate Theory
12:30 lunch and free time
16:45 - 17:00 coffee
16:00 - 16.45 Sotiris Xantheas, PNNL, The Many-Body Expansion in Science
16:45 - 17:30 Nisanth Nair, IITK, Exploring Rugged Energy Landscapes of Chemical Reactions
17:30 - 18:30 posters
18.30 conference barbecue dinner, Downing College
Tuesday 5th September (Roy Johnston memorial session)
9.00 - 9.45 Dwaipayan Chakrabarti, Birmingham, Colloids Get Creative: Key to Open Cystals
9.45 - 10.30 Anna Peacock, Birmingham, Coiled coils as ligands for inclusion in the inorganic chemist’s toolbox
10.30 - 11.00 coffee
11.00 - 11.45 Ilyas Yildirim, Florida Atlantic, Small molecules targeting RNA: A computational study
11.45 - 12.30 Martin Head-Gordon, Berkeley
12:30 lunch and free time
14:00 - 16:00 flash talks session - selected from Monday poster presentations
16:00 - 16.45 Bingqing Cheng, IST Austria, Thermodynamics: beyond one-component systems
16:45 - 17:30 Maria Fyta, Aachen, Molecular modelling of nanoporous structures for biological and chemical applications
Wednesday 6th September
9.00 - 9.45 Rosana Collepardo-Guevara, Cambridge
9.45 - 10.30 Jason R. Green, University of Massachusetts Boston, Speed limits on dissipation from molecular dynamics
10.30 - 11.00 coffee
11.00 - 11.45 Cecilia Clementi, FU Berlin, Coarse-graining molecular models for classical and quantum systems
11.45 - 12.30 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
12:30 lunch and free time
15:00 - 15:15 coffee
15:15 - 16:00 Christopher Sutton, University of South Carolina, Machine learning the electronic band structure of materials
16:00 - 16.45 Houlong Zhuang, Arizona State University, Materials Design in the Information Age and Beyond
16:45 - 17:30 Srabani Taraphder, Indian Institute of Technology Kharagpur, Using Computer Simulation to Study pH Sensitivity of Enzyme Dynamics
18.30 Conference dinner, Downing College
Thursday 7th September
9.00 - 9.45 Peter Wolynes, Rice University, Linnett Lecture
9.45 - 10.30 Kersti Hermansson, Uppsala
10.30 - 11.00 coffee
11.00 - 11.45 George Froudakis, University of Crete, Traditional theoretical methodologies combined with novel machine learning algorithms for addressing the gas storage problem in nanoporous materials
11.45 - 12.30 Frank Noe, FU Berlin
12:30 lunch and free time
15:45 - 16:00 coffee
16:00 - 16.45 Jerelle Joseph, Princeton, Understanding and engineering biomolecular condensates through multiscale computer simulations
16:45 - 17:30 Michele Ceriotti, EPFL
Friday 8th September
9.00 - 9.45 Dame Clare Grey, Cambridge
9.45 - 10.30 Hugh Burton, Oxford, Systematically improvable electronic wave functions for quantum computing
10.30 - 11.00 coffee
11.00 - 11.45 Debayan Chakraborty, Texas, Understanding protein aggregation from the perspective of the monomer ensemble
11.45 - 12.30 Birgit Strodel, Heinrich Heine University Dusseldorf, Exploring energy landscapes of protein aggregation and conformation switching in intrinsically disordered proteins
12:30 lunch
Various conference activities are planned. Details will be available closer to the event.
