Welcome to the Atomistic Simulation Centre at Queens University Belfast. Maeve McAllister has published her first scientific paper: Understanding the Interaction between Low-Energy Electrons and DNA Nucleotides in Aqueous Solution , J. Phys. Chem. Lett. 6, 3091–3097 (2015). Congratulations, Maeve!!Emmet McBride and Terence Sheppard graduated today with their hard earned PhD's from the School of Mathematics and Physics. We wish them the best in their future adventures and endeavours. Well done Doctor McBride and Doctor Sheppard!Dawn Thompson won a prize for best poster presentation at a event at the school of Chemistry and Chemical Engineering sponsored by Eli Lilly. Well done Dawn!!!The ASC welcome Joas Grossi (UNCuyo, Mendoza, Argentina) who will be visiting with us for the next six months as part of the ENACT project.Daniel Dundas and Abigail Wardlow have been awarded 42,000 kAUs on the ARCHER service from the ARCHER Resource Allocation Panel. This resource will be used over the next year in a project entitled “Probing molecular chirality using high harmonic generation”. Well Done!!! NEXT SEMINAR: No Seminars in the next week!

Welcome to the Atomistic Simulation Centre - ASC

Atomistic simulation is the theoretical and computational modelling of what happens at the atomic scale in solids, liquids, molecules and plasmas. Often this means solving numerically the classical or quantum-mechanical microscopic equations for the motion of interacting atoms, or even deeper - electrons and nuclei. Atomistic simulation is used:

  • to interpret existing experimental data and predict new phenomena.
  • to reach computationally where pen-and-paper theory alone cannot.
  • to provide a way forward where experiments are not yet possible, e.g. under extreme conditions, or at atomistic size- and time-scales where one cannot yet look directly.

In the ASC we are especially interested in the real-time dynamics of classical and quantum systems. We develop new methods, write computer packages and apply these modelling techniques in the following flagship areas:

  • Electronic transport in nanostructures
  • Irradiation of materials and biological systems
  • Ultra-fast laser-matter interactions

We also develop integrated approaches that exploit theoretical understanding to rationally design processes and functional materials, which have the potential to generate disruptive technologies. Some areas of interest drawn from various disciplines are:

  • CHEMISTRY Ionic liquids, Crystallization, Heat storage, Mechanochemistry, Bubble technologies.
  • BIOLOGY Pharmaceutical drugs, Biomolecular dynamics, Radiotherapies.
  • NANOSCIENCE Nanoelectronic, nanophotonic and nanoplasmonic devices.
  • PHYSICS Materials for the nuclear industry, Photovoltaics, Ferroelectrics.

Between 2015 and 2018 the ASC will for part of a collaboration with groups from three other institutions (University College Dublin, Science and Technology Facilities Council and Universidad Nacional de CUYO). This will involve a number of secondments of staff and students between these institutions to share expertise. The funding comes from a HORIZON 2020 grant from the European Commission.

Together with colleagues from other Research Centres at Queen's, we have constituted the Computation and Simulation Network: CoSiNe

30 July, 2015

Maeve McAllister has published her first scientific paper: Understanding the Interaction between Low-Energy Electrons and DNA Nucleotides in Aqueous Solution , J. Phys. Chem. Lett. 6, 3091–3097 (2015). Congratulations, Maeve!!

7 July, 2015

Emmet McBride and Terence Sheppard graduated today with their hard earned PhD's from the School of Mathematics and Physics. We wish them the best in their future adventures and endeavours. Well done Doctor McBride and Doctor Sheppard!

18 June, 2015

Dawn Thompson won a prize for best poster presentation at a event at the school of Chemistry and Chemical Engineering sponsored by Eli Lilly. Well done Dawn!!!

15 June, 2015

The ASC welcome Joas Grossi (UNCuyo, Mendoza, Argentina) who will be visiting with us for the next six months as part of the ENACT project.

28 May, 2015

Daniel Dundas and Abigail Wardlow have been awarded 42,000 kAUs on the ARCHER service from the ARCHER Resource Allocation Panel. This resource will be used over the next year in a project entitled “Probing molecular chirality using high harmonic generation”. Well Done!!!

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