The Thomas Young Centre (TYC) is a dynamic and interdisciplinary alliance of London researchers operating at the forefront of science to address the challenges of society and industry through the theory and simulation of materials and molecules, or materials and molecular modelling. The TYC is made up of around 100 research groups from four London […]

A description of the electronic excitations in materials and molecules is central to understanding the key optical, transport and reactive properties. While density functional theory often describes ground state energetics to reasonable accuracy, it will often more qualitatively fail in its description of these excitations, and therefore methodological development which can go beyond DFT is […]

Atomic Espionage: Understanding the structure of materials using Computational and Experimental NMR

Photoionization and vibronic properties of isolated colour centres in diamond from first principles-calculations - Audrius Alkauskas, FTMC Lithuania ~

Deterministically implanted defects in semiconductors for quantum gates and quantum simulation - Andrew Fisher, UCL ~

Theoretical magneto-optical spectroscopy for solid state defect quantum bits - Adam Gali, Budapest

A (virtual) presentation on CP2K, its functionality, and how it is tied to real research.

Atomistic simulations of ion-association, surface adsorption and mineral dissolution processes; pitfalls and successes - Paolo Raiter - Curtin

How minerals grow and dissolve: insights from simulations and experiments - Mariette Wolthers - Utrecht

Kresten Lindorff-Larsen - University of Copenhagen

Professor Joachim Sauer - Humboldt University of BerlinNext Generation Quantum Chemistry of Water in Acidic Zeolites
Professor Adrian Mulholland - University of Bristol
Multiscale modelling of biocatalysts for enzyme design, evolution and engineering
Thomas Keal - Science and Technology Facilities Council (STFC)
Recent developments in QM/MM modelling with ChemShell
Dr Edina Rosta - University College London
Dynamics, function and mechanism of phosphate processing enzymes

"Tools and techniques to port codes on GPU" & "Experience from popular GPU-accelerated material science codes"

Christopher Bradley
Department of Physics, ICL

Online

Submit your abstract by 9am on Tuesday 3rd May 2022

Christopher Bradley
Department of Physics, ICL

Online