Schedule
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4:15 pm -- 15 min
Introduction
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4:30 pm -- 60 min
Micaela Matta
Polymers and bioinspired materials for ionic/electronic transport
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5:30 pm -- 30 min
Break
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6:00 pm -- 20 min
Thomas Rocke
Opening the Black Box: GAP and the future of Linear MLIPs
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6:20 pm -- 20 min
Connor Box
H atom scattering from Pt(111) simulated with orbital-dependent friction
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6:40 pm -- 20 min
Break
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7:00 pm
Dinner
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8:15 am -- 1 hr
Breakfast
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9:15 am -- 15 min
Session to order
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9:30 am -- 20 min
Iain Best
Uncertainty Quantification in Atomistic Simulations
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9:50 pm -- 20 min
Matt Robinson
Tuning Zeolite Catalysts using Organic Additives
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10:10 am -- 20 min
Joe Gilkes
Automated chemical reaction network discovery for the simulation of long-timescale degradation of materials
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10:30 am -- 30 min
Break
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11:00 am -- 60 min
Lucas Foppa
Identifying "catalyst genes" with artificial intelligence
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12:00 pm -- 20 min
Sascha Klawohn
Simply fitting GAP on NOMAD data
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12:20 pm -- 20 min
Kushagra Agrawal
Chemoselectivity of the hydrogenation of nitrostyrene on TiO2 and Nb2O5 supported Pt catalyst
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12:45 pm -- 4 hr 15 min
Lunch/Excursion
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5:00 pm -- 20 min
James Gardner
Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces
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5:20 pm -- 20 min
Pavel Stishenko
DFT SCF convergence acceleration by employing SchNOrb ML framework via ASI API
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5:40 pm -- 20 min
Zsuzsanna Koczor-Benda
Computational Molecular Design for Terahertz Detection and Surface-Enhanced Applications
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6:00 pm -- 20 min
James Darby
Tensor-reduced atomic density representations
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6:30 pm -- 30 min
Break
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7:00 pm
Dinner
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8:15 am -- 1 hr
Breakfast
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9:15 am -- 15 min
Session to order
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9:30 am -- 20 min
Harry Thomas
Ab Initio study of the Para-xylene Oxidation Redox Cascade
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9:50 am -- 20 min
Matthew Stoodley
Quantitative measurement and first principle prediction of the adsorption structure of graphene on Cu(111)
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10:10 am -- 20 min
Zhongwei Lu
Investigation of Cu-based alloys as catalysts for hydrogenation of CO2 to ethanol using density function theory (DFT) techniques
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10:30 am -- 30 min
Break
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11:00 am -- 60 min
Cas van der Oord
Building ACE interatomic potentials from scratch
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12:00 pm -- 20 min
Fraser Birks
Breaking new ground: Modelling the fracture of amorphous carbon with machine learned potentials
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12:20 pm -- 20 min
Wojciech Stark
Benchmarking machine-learned interatomic potentials for reactive surface dynamics at metal surfaces: accuracy vs speed
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12:45 pm -- 4 hr 15 min
Lunch/Excursion
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5:00 pm -- 20 min
Svenja M. Janke
Frenkel-Holstein Hamiltonian Applied to Absorption Spectra of 2D Hybrid Organic-Inorganic Perovskites
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5:20 pm -- 20 min
Akash Hiregange
Capturing the ground state electronic and magnetic structure of Cobalt containing metal and mixed metal oxides using density functional theory (DFT)
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5:40 pm -- 20 min
Oscar van Vuren
Developing Standardised Modelling Workflows for QM/MM Studies of Metal Oxides
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6:00 pm -- 20 min
Shayantan Chaudhuri
Stability of Single Metal Atoms on Defective and Doped Diamond Surfaces using QM/MM
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6:30 pm -- 30 min
Break
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7:00 pm
Dinner
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8:15 am -- 1 hr
Breakfast
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9:15 am -- 15 min
Session to order
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9:30 am -- 20 min
Lara Kabalan
Cluster Expansion for alloys
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9:50 am -- 20 min
Matt Nutter
Mobility of Screw Dislocations in Tungsten with Machine-Learning Interatomic Potentials
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10:10 am -- 20 min
Dylan Morgan
Scaling the Way for All-Electron XPS Simulations to Calculate Absolute Binding Energies of Surface Superstructures
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10:30 am -- 30 min
Break
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11:00 am -- 20 min
Amit Chaudhari
DFT+U parameter exploration for accurate TiO2 models
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11:20 am -- 20 min
Lakshmi Shenoy
Modelling fractures and defects in steel using machine learning interatomic potentials
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11:40 am -- 20 min
Nils Hertl
H atom scattering from tungsten surfaces
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12:00 pm -- 15 min
Closing remarks
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12:15 pm
Lunch