Research Output per year
Research Output per year
Organisation profile
Organisation profile
We develop theory and computational methods for atomic scale modelling and simulation of hard and soft condensed matter systems of experimental and practical interest. We possess a wide range of mutually complementary theoretical and computational expertise: large-scale classical molecular dynamics; statistical mechanics; empirical and first principles electronic structure methods; quantum Monte-Carlo; classical and quantum nuclear dynamics; many body theory; measurement and decoherence; quantum transport. Moreover, we maintain core competences in high performance and parallel computing.
Fingerprint
Dive into the research topics where Atomistic Simulation Centre (ASC) is active. These topic labels come from the works of this organisation's members. Together they form a unique fingerprint.
Network
Recent external collaboration on country level. Dive into details by clicking on the dots.
Profiles
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Daniel Dundas
- School of Mathematics and Physics - Senior Lecturer
- Atomistic Simulation Centre (ASC)
Person: Academic
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Myrta Grüning
- School of Mathematics and Physics - Senior Lecturer
- Atomistic Simulation Centre (ASC)
Person: Academic
Research Output
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MeV irradiation of tungsten nanowires: Structural modifications
Grossi, J., Kohanoff, J. & Bringa, E. M., 20 May 2020, In : Materials Research Express. 7, 5, p. 1-12 12 p., 055015.Research output: Contribution to journal › Article
Open AccessFile -
Towards temperature-induced topological phase transition in SnTe: A first-principles study
Querales-Flores, J., Aguado Puente, P., Dangic, D., Cao, J., Chudzinski, P., Todorov, T., Grüning, M., Fahy, S. & Savic, I., 22 Jun 2020, In : Physical Review B - Condensed Matter and Materials Physics. 101, 235206.Research output: Contribution to journal › Article
Open AccessFile -
Analyzing and Biasing Simulations with PLUMED
Bussi, G. & Tribello, G. A., 01 Jan 2019, Methods in Molecular Biology. Humana Press Inc.,U.S., p. 529-578 50 p. (Methods in Molecular Biology; vol. 2022).Research output: Chapter in Book/Report/Conference proceeding › Chapter
1 Citation (Scopus)
Datasets
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Mango: A molecular dynamics simulation engine
Cook, J. (Creator) & Stella, L. (Creator), Queen's University Belfast, 2020
DOI: 10.17034/903575ce-fca6-4300-9d47-c86743347f84, https://mangocode.gitlab.io/
Dataset
Prizes
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Cesar Milstein Fellowship
Kohanoff, Jorge (Recipient), 01 Oct 2010
Prize: Fellowship awarded competitively
Activities
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Nanopolaritons of single graphene quantum dots
Fumin Huang (Speaker), , Joel Katzen (Contributor), , Christos Tserkezis (Contributor), , Qiran Cai (Contributor), , Lu Hua Li (Contributor), , Jun Min Kim (Contributor), , Gaehang Lee (Contributor), , Gi-Ra Yi (Contributor), , William Hendren (Contributor), , Elton Santos (Contributor), & Robert Bowman (Contributor)
24 Sep 2019Activity: Talk or presentation types › Oral presentation
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European Commission (External organisation)
Jorge Kohanoff (Reviewer)
18 Oct 2019Activity: Membership types › Membership of peer review panel or committee
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Computer Simulation of Chemical Technologies involving Confined Liquids
Jorge Kohanoff (Organiser)
18 Jun 2018 → 19 Jun 2018Activity: Participating in or organising an event types › Participation in workshop, seminar, course
Press / Media
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Enigma Code-breaking Workshop at QUB, 2015
18/11/2015
1 Media contribution
Press/Media: Public Engagement Activities
Impact
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Impact of the HELIUM Code on UK Government Procurement and Provision of National High-Performance Computing Facility HECToR
Jonathan Parker (Participant), Karen Cairns (Participant), Daniel Dundas (Participant) & Kenneth Taylor (Participant)
Impact: Public Service Impact
Student theses
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Exploration of Hydrogen Gas Evolution from Radioactive Sludges
Author: Johnston, C., Jul 2019Supervisor: Tribello, G. (Supervisor) & Kohanoff, J. (Supervisor)
Student thesis: Doctoral Thesis › Doctor of Philosophy
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Lattice thermal conductivity of bulk and polycrystalline PbTe from computer simulations
Author: Fernández Troncoso, J., Dec 2020Supervisor: Kohanoff, J. (Supervisor), Gruening, M. (Supervisor) & Todorov, T. (Supervisor)
Student thesis: Doctoral Thesis › Doctor of Philosophy
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Probing the dynamical response of organic molecules to intense laser pulses
Author: Wardlow, A., Jul 2020Supervisor: Greenwood, J. (Supervisor), Dundas, D. (Supervisor) & Kohanoff, J. (Supervisor)
Student thesis: Doctoral Thesis › Doctor of Philosophy
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