• BT7 1NN

    United Kingdom

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.

Ionic Liquids Chemical Compounds
Electrons Chemical Compounds
simulation Physics & Astronomy
Ions Chemical Compounds
Ionic liquids Engineering & Materials Science
Molecular dynamics Chemical Compounds
electrons Physics & Astronomy
Atoms Chemical Compounds

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Research Output 1997 2019

Multiple-probe electronic open boundaries with bad contacts

Todorov, T. N. & Horsfield, A. P., 15 Jan 2019, In : Physical Review B. 99, 4, 6 p., 045415.

Research output: Contribution to journalArticle

Open Access
Phonon scattering
Electron scattering
10 Citations (Scopus)

Promoting transparency and reproducibility in enhanced molecular simulations

The PLUMED consortium, 01 Aug 2019, In : Nature Methods. 16, 8, p. 670-673 4 p.

Research output: Contribution to journalComment/debate

Molecular Dynamics Simulation
Free energy
17 Citations (Scopus)

Spatially resolved steady-state negative capacitance

Yadav, A. K., Nguyen, K. X., Hong, Z., García-Fernández, P., Aguado-Puente, P., Nelson, C. T., Das, S., Prasad, B., Kwon, D., Cheema, S., Khan, A. I., Hu, C., Íñiguez, J., Junquera, J., Chen, L. Q., Muller, D. A., Ramesh, R. & Salahuddin, S., 24 Jan 2019, In : Nature. 565, 7740, p. 468-471 4 p.

Research output: Contribution to journalLetter

Open Access
Equipment Design
Electron Microscopy
strontium titanium oxide


Cesar Milstein Fellowship

Jorge Kohanoff (Recipient), 01 Oct 2010

Prize: Fellowship awarded competitively

Activities 2009 2019

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 2019

Activity: Talk or presentation typesOral presentation

Joint ICTP-IAEA School and Workshop on Fundamental Methods for Atomic, Molecular and Materials Properties in Plasma Environments

Jorge Kohanoff (Invited speaker)
16 Apr 201820 Apr 2018

Activity: Participating in or organising an event typesParticipation in workshop, seminar, course

Third international Workshop on Dissociative Electron Attachment

Jorge Kohanoff (Speaker)
10 Apr 201813 Apr 2018

Activity: Participating in or organising an event typesParticipation in workshop, seminar, course

Press / Media

TV interview

Jorge Kohanoff


1 item of media coverage

Press/Media: Public Engagement Activities

Enigma Code-breaking Workshop at QUB, 2015

Daniel Dundas


1 media contribution

Press/Media: Public Engagement Activities


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