Views Navigation

Event Views Navigation


TYC Symposium: Modelling Phonons in Materials

XLG1 Lecture Theatre, Christopher Ingold Building 20 Gordon Street, London

The (other) big bang theory: understanding impact sensitivities of energetic materials - Carole Morrison, University of Edinburgh

A dynamical view of mechanochemical reactions - Adam Michalchuk, University of Birmingham

Understanding and controlling the heat transport in thermoelectric materials - Jonathan Skelton, University of Manchester

TYC Symposium: The large system limit: How big can we go in our simulations…? 

Large-scale and linear scaling DFT: why we need it, and how we do it - David Bowler, UCL

Atomistic simulations of materials with billions of atomic orbitals - Aires Ferreira, York 

Simulating Thousands of Atoms using Linear Scaling BigDFT - Laura Ratcliff, Bristol

Venue: River Room, King's College London, Strand, London WC2R 2LS

Data Driven Materials Design

Data driven materials design is a series of seminars showcasing the latest in machine learning an informatics techniques applied to materials simulation.

Volker Deringer – Oxford

Xia Liang – Imperial

Philipp Schienbein - UCL

Venue: DERI - Digital Environment Research Institute, 67 New Road, London, E1 1HH


MMM Hub Software Spotlight: Chemshell

To coincide with Thomas Keal’s Inagural Lecture on 27th April 2023, You Lu from STFC has been invited to showcase the capabilities of the ChemShell package from a research perspective, as well as spending time looking at exactly how the code can be efficiently run in practice – in particular multinode jobs on Young.


Passcode: TYCSWS

TYC Inaugural Lecture: Thomas Keal – Scaling up computational chemistry: from small molecules to complex systems

Michael Buehl, St Andrews - Enzymology in silico

Kakali Sen, STFC - Modelling enzyme reactivity with QM/MM simulations

Xingfan Zhang, UCL - Combining QM/MM with other Theoretical Approaches for A Comprehensive Understanding of CeO2

Keith Butler, QMUL - Scratching the surface: atomistic modelling, chemical heuristics and machine learning for designing interfaces in energy materials

Thomas Keal, STFC/UCL - Scaling up computational chemistry: from small molecules to complex systems

Venue: Ramsay Lecture Theatre, Christopher Ingold Building