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about us research themes our codes our members publications opportunities archives news seminars contact internal top information: this website is currently undergoing major maintenance. your patience is requested as things are likely broken and refixed multiple times durring your visit. - the webmaster . × -- information: this page has just been recently updated to the new page style. missing page graphics will be completed very soon. - the webmaster . × -- atomistic simulation centre, school of maths and physics, queen's university belfast. worked caried out in asc published in journal nature. more information asc involved in european comission horizon 2020 project - enact. previous next welcome to the atomistic simulation centre at queens university belfast. congratulations to valerio rizzi whose phd thesis, defended last year, has won the springer prize and is to be published in the springer theses series. congratulations to peter mulholland who has just published his first paper: high-order-harmonic generation from highly excited states in acetylene , phys. rev. a 97, 043428 (2018). it is a pleasure to announce that dr gareth tribello , from the atomistic simulation centre, has been shortlisted for the 2017 vice-chancellor's research prizes, in the early career researcher category. congratulations! daniel dundas and peter mulholland have been awarded 36,634 kaus on the archer service from the archer resource allocation panel. this resource will be used over the next year in a project entitled "attosecond dynamics of radiosensitiser molecules". congratulations to ryan kavanagh and conrad johnston on their first paper recently published online in cement and concrete research. this work, carried out in collaboration with colleagues in marseille, saclay, and mit, addresses the issue of hydrogen production in cement due to irradiation, which is important within the nuclear decommissioning context. 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. your browser does not support the video tag. together with colleagues from other research centres at queen's, we have constituted the computation and simulation network: cosine latest news 4 may, 2018 congratulations to valerio rizzi whose phd thesis, defended last year, has won the springer prize and is to be published in the springer theses series. 26 april, 2018 congratulations to peter mulholland who has just published his first paper: high-order-harmonic generation from highly excited states in acetylene , phys. rev. a 97, 043428 (2018). 27 october, 2017 it is a pleasure to announce that dr gareth tribello , from the atomistic simulation centre, has been shortlisted for the 2017 vice-chancellor's research prizes, in the early career researcher category. congratulations! 18 july, 2017 daniel dundas and peter mulholland have been awarded 36,634 kaus on the archer service from the archer resource allocation panel. this resource will be used over the next year in a project entitled "attosecond dynamics of radiosensitiser molecules". 19 june, 2017 congratulations to ryan kavanagh and conrad johnston on their first paper recently published online in cement and concrete research. this work, carried out in collaboration with colleagues in marseille, saclay, and mit, addresses the issue of hydrogen production in cement due to irradiation, which is important within the nuclear decommissioning context. news archive asc seminars no upcoming seminars in the database! seminars archive queens university belfast | school of maths and physics | contact | opportunities | site map funding organisations: enact, horizon 2020 (european comission) | epsrc | the leverhulme trust atomistic simulation centre, school of mathematics and physics, queen's university belfast, belfast bt7 1nn, northern ireland, united kingdom any views expressed are not necessarily those of all involved in this project. all rights reserved atomistic simulation centre © 1995 - 2017

URL analysis for titus.phy.qub.ac.uk

http://titus.phy.qub.ac.uk/
http://titus.phy.qub.ac.uk/members/tony/WSMS2009/WSMS-Paxton-Jan09.pdf
http://titus.phy.qub.ac.uk/packages/LMTO/lmto.html

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No such domain ac.uk


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