Showcasing the capabilities of the LAMMPS package from a research perspective

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

Bentham House LG17 Lecture Room, 4-8 Endsleigh Gardens, London WC1H 0EG

Birkbeck Malet Street 351

Deep Learning of G-Quadruplexes - Shozeb Haider, UCL

Dynamics of binding pockets in proteins - Arianna Fornili, QMUL

Catalytic properties of transition metal carbides - Hector Prats Garcia, UCL

Dr. Enrico Berardo from Ab Initio Software Ltd.

Dr. Giulia Pacchioni, Nature Review Materials 

Venue: Nyholm Room, UCL Chemistry Christopher Ingold Building

Michele Ceriotti, EPFL

Venue: B10, Molecular Sciences Research Hub, Imperial College London, White City Campus

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 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

Registration: https://www.eventbrite.com/e/data-driven-materials-design-with-volker-deringer-tickets-592291207947

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.

Venue: ONLINE
https://ucl.zoom.us/j/99746496587?pwd=UUJHeFBzU3p1a0crTEh2T1lrNUFrUT09

Passcode: TYCSWS

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