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Welcome to the Atomistic Simulation Centre at Queens University Belfast. Dr Guerda Massillon-JL, Assistant Professor at Physics Institute, UNAM, México joins the ASC for a year. We all welcome her warmly and hope she enjoys her time here. 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!!The ASC@20 celebrations finished up today with research talks on the areas of interest by the current staff at the centre. The main theme being the future of the ASC.As part of the ASC@20 celebrations we had a day of research talks from members of the centres past on where they have gone on their research journey since leaving the ASC. The main diner celebration took place at Titanic Belfast where a good night was had by all.ASC@20 began with stories recounting the Centre's 20 years history from its beginnings to the modern day. Posible highlight of the day being the BBQ at Cutters Wharf, Belfast, giving all a chance to catch up with old friends and make some new ones. 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

03 August, 2015

Dr Guerda Massillon-JL, Assistant Professor at Physics Institute, UNAM, México joins the ASC for a year. We all welcome her warmly and hope she enjoys her time here.

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!!

22 July, 2015

The ASC@20 celebrations finished up today with research talks on the areas of interest by the current staff at the centre. The main theme being the future of the ASC.

21 July, 2015

As part of the ASC@20 celebrations we had a day of research talks from members of the centres past on where they have gone on their research journey since leaving the ASC. The main diner celebration took place at Titanic Belfast where a good night was had by all.

20 July, 2015

ASC@20 began with stories recounting the Centre's 20 years history from its beginnings to the modern day. Posible highlight of the day being the BBQ at Cutters Wharf, Belfast, giving all a chance to catch up with old friends and make some new ones.

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