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Supercomputer modelling of advanced materials

Scientific discussion meeting organised by Professor Scott Woodley, Professor Sir Richard Catlow FRS, Professor Nora H de Leeuw and Professor Angelos Michaelides.

TYC Lunchtime Seminar: Engineering and predicting the electronic and optical properties of porphyrin-based structures

Victor H Posligua HernandezDeaprtment of Chemistry Abstract: Metal-organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We  will discuss how to engineer the band structures and optical properties of a family of two-dimensional porphyrin-based MOFs, consisting of M-tetrakis(4-carboxyphenyl)porphyrin structures (M-TCPP, where M = Zn or Co) and metal (Co, Ni, Cu or Zn) paddlewheel clusters, with the aim of optimising their photocatalytic behaviour in solar fuel synthesis reactions (water-splitting and/or CO2 reduction). Based on density functional theory (DFT) and time-dependent DFT simulations with a hybrid functional, three types of composition/structural modifications…

MSSC2022 – Ab initio Modelling in Solid State Chemistry

The week long school is designed for new users of CRYSTAL, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science.

History (and future) of modelling materials using interatomic potentials

Prof Sir Richard Catlow (UCL) - Interatomic Potentials and modelling as a tool in materials science
Prof Olivier Hardouin Duparc (Institut Polytechnique de Paris) - Interatomic potentials: Basic historical developments, with the Natural Intelligence of our brilliant predecessors
Prof Sally Price (UCL) - Interatomic potentials for modelling the intermolecular forces between organic molecules, pharmaceuticals and biomolecules

Latest Developments in Density Functional Methodology Symposium

King's College London

Pushing the frontiers of density functional theory using machine learning - Aron Cohen, Google Deepmind
Smooth(er) meta-generalised gradient approximation functionals: design and applications in condensed systems - Albert Bartok-Partay, Warwick
The ABC… of extended DFT - Andrew Teale, University of Nottingham