This virtual conference brings together researchers working in all aspects of theory and simulation of materials and molecular systems and is jointly organised by the UK’s Materials and Molecular Modelling Hub, the Thomas Young Centre, CCP9, CCP5, CCPBioSim, the Materials Chemistry Consortium and the UK Car-Parrinello Consortium. The conference will cover topics including, but not […]

Virtual Edition (New Users) Discovering quantum-mechanical simulations with CRYSTAL Directors: S. Casassa - A. Erba - N.M. Harrison - G. Mallia https://www.imperial.ac.uk/mssc/mssc2021/ The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Theoretical Chemistry Group of the University of Torino, in collaboration with the Computational Materials Science Group of the […]

The TYC is looking forward to welcoming new PhD students to our centre, from across the four London colleges.  It is a brilliant opportunity to meet your peers (virtually), and to hear about the fantastic benefits of being affiliated to this active and exciting institute.  We will hear from our Interest Group Leaders about the […]

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"