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Mini symposium: Beyond density functional theory for predictive excitations

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 […]

TYC Highlight Seminar: Intranuclear phase separation, and its role in transcription and gene regulation

avide Marenduzzo, University of Edinburgh The recording of the seminar can be found here Abstract: Microscopy studies suggest that chromatin and its associated proteins often form phase separated droplets within the nucleus of eukaryotic organisms. I will describe some possible biophysical mechanisms underlying such intranuclear phase separation and microphase separation (arrested phase separation resulting in […]

TYC Symposium: Modelling of Materials for Quantum Technologies

Online

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

TYC Soiree: Modelling mineralization process

Online

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

TYC Distinguished Speaker Symposium: Modelling Surfaces & Catalysis

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

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