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Upcoming TYC & MMM Hub events in January and ... (No replies)

TYCADMIN
2 years ago
TYCADMIN 2 years ago
 
15:00 UTC, Thursday 27 January 2022

TYC Highlight Seminar: Atomic Espionage: Understanding the structure of materials using Computational and Experimental NMR

Jonathan Yates, Oxford
 
 
Abstract: Solid-state NMR is a powerful experimental probe of atomic scale structure and dynamics. A series of developments in electronic structure methods over the past two decades has given material scientists the ability to predict solid-state NMR parameters using codes such as CASTEP, QE and Wien2k. These are a valuable tool for the interpretation of experimental spectra. Indeed, it has been said that it is now hard to publish experimental solid-state NMR results without an accompanying DFT calculation. In this talk I will highlight the key methodological advances behind the prediction of NMR parameters. I will also reflect back on how an experimental community came to so completely adopt electronic structure calculations. Finally I will highlight some very recent advances which aim to increase the range of applicability of these calculations.
 
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15:00 UTC, Thursday 10 February 2022

TYC Symposium: Modelling of Materials for Quantum Technologies

https://www.thomasyoungcentre.org/events/tyc-symposium-modelling-of-materials-for-quantum-technologies/

Photoionisation 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
 
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15:00 UTC, Thursday 17 February 2022

MMM Hub Software Spotlight event: CP2K

https://www.thomasyoungcentre.org/events/mmm-hub-software-spotlight-event-on-cp2k/

A (virtual) presentation on CP2K, its functionality, and how it is tied to real research.
 
CP2K (cp2k.org) is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
 
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11:00 UCT, Thursday 24 February 2022

TYC Soiree: Modelling mineralization process

https://www.thomasyoungcentre.org/events/tyc-highlight-seminar-modelling-mineralization-process/

Atomistic simulations of ion-association, surfaces adsorption and mineral dissolution processes; pitfalls and successes - Paolo Raiteri, Curtin
 
How minerals grow and dissolve: insights from simulations and experiments - Mariette Wolthers, Utrecht

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The Thomas Young Centre remains a renowned London-based interdisciplinary research network which brings together a range of groups across the capital whose research involves materials and molecular modelling and theoretical chemistry.




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Ab initio (from electronic structure) calculation of complex processes in materials