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.
UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. Our work contributes towards the following SDG(s):
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/territory level. Dive into details by clicking on the dots or
Profiles
-
Piotr Chudzinski
- School of Mathematics and Physics - Research Fellow
- Atomistic Simulation Centre (ASC)
Person: Research
-
Daniel Dundas
- School of Mathematics and Physics - Senior Lecturer
- Atomistic Simulation Centre (ASC)
Person: Academic
-
Abyay Ghosh
- School of Mathematics and Physics - Research Fellow
- Atomistic Simulation Centre (ASC)
Person: Research
-
Bragg's additivity rule and core and bond model studied by real-time TDDFT electronic stopping simulations: The case of water vapor
Gu, B., Muñoz-Santiburcio, D., Da Pieve, F., Cleri, F., Artacho, E. & Kohanoff, J., Apr 2022, In: Radiation Physics and Chemistry. 193, 109961.Research output: Contribution to journal › Article › peer-review
Open AccessFile12 Downloads (Pure) -
Electronic structure of chromium trihalides beyond density functional theory
Acharya, S., Pashov, D., Cunningham, B., Rudenko, A. N., Rösner, M., Grüning, M., Schilfgaarde, M. V. & Katsnelson, M. I., 05 Oct 2021, In: Physical Review B. 104, 15, 155109 .Research output: Contribution to journal › Article › peer-review
Open AccessFile64 Downloads (Pure) -
Radiation Environment and Doses on Mars at Oxia Planum and Mawrth Vallis: Support for Exploration at Sites With High Biosignature Preservation Potential
Pieve, F. D., Gronoff, G., Guo, J., Mertens, C. J., Neary, L., Gu, B., Koval, N. E., Kohanoff, J., Vandaele, A. C. & Cleri, F., 26 Jan 2021, In: Journal of Geophysical Research: Planets. 126, 1, 20 p., e2020JE006488.Research output: Contribution to journal › Article › peer-review
Open AccessFile2 Citations (Scopus)45 Downloads (Pure)
Datasets
-
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
-
Cesar Milstein Fellowship
Kohanoff, Jorge (Recipient), 01 Oct 2010
Prize: Fellowship awarded competitively
Activities
-
European Commission (External organisation)
Jorge Kohanoff (Reviewer)
18 Oct 2019Activity: Membership types › Membership of peer review panel or committee
-
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
-
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
-
-
Enigma Code-breaking Workshop at QUB, 2015
18/11/2015
1 Media contribution
Press/Media: Public Engagement Activities
Impact
-
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
-
Combined Hydrogen and Oxygen transport membranes in the activation of Methane
Author: West, M., Jul 2021Supervisor: Poulidi, D. (Supervisor) & Stella, L. (Supervisor)
Student thesis: Doctoral Thesis › Doctor of Philosophy
File -
Determining the surface tension of gas-liquid interfaces through metadynamics
Author: Fyfe, T., Jul 2021Supervisor: Kohanoff, J. (Supervisor) & Wilkins, D. (Supervisor)
Student thesis: Masters Thesis › Master of Philosophy
File -
Energy relaxation in disordered insulators irradiated by ultrafast protons: A multiscale approach
Author: Smyth, J., Jul 2022Supervisor: Stella, L. (Supervisor) & Gruening, M. (Supervisor)
Student thesis: Doctoral Thesis › Doctor of Philosophy