Publications & Software

Publications

For a full publications list and citation record, see Google Scholar.

Interatomic Potentials

Curated lists and downloads for metals and alloys with documentation and references. Visit potentials page.

OpenKIM Contributions

Author and maintainer of multiple EAM and Finnis–Sinclair-style potentials on OpenKIM.

MOLDY Molecular Dynamics

Legacy and ongoing development for radiation damage and materials simulations.

Recent Papers (2024-2026)

Published papers from 2024-2026. arXiv works, preprints and duplicate pre-publication entries are excluded.

2026

• A computational model of spatial politics: Hotelling-downs model as statistical physics. Christopher Campbell, Graeme J Ackland. PLoS One 21(6), e0352242 (2026).
• Frustrated supermolecules: The high-pressure phases of crystalline methane. Marcin Kirsz, Miguel Martinez-Canales, Ayobami Daramola, John S Loveday, Ciprian G Pruteanu, Graeme J Ackland. The Journal of Chemical Physics 164(22), 224308 (2026).
• An empirical network study of the antimalarial supply chain in Ghana. Osman Adams, Chia-Lin Wang, Edmund Chattoe-Brown, Heather Hamill, Katherine Hampshire, Simon Mariwah, Daniel Amoako-Sakyi, Fiifi Amoako Johnson, Graeme J Ackland. PLoS One 21(4), e0346689 (2026).
• Tunable superconductivity in functionalized janus mosea (a= h, li) monolayers: Competition between lattice instability and electron pairing. Jakkapat Seeyangnok, Udomsilp Pinsook, Graeme J Ackland. ACS Applied Energy Materials 9(7), 4511-4522 (2026).
• DensEst: an automated empirical potential-based means of determining the densities of disordered materials from total scattering data. Ayobami D Daramola, Marissa NH Parekh, John S Loveday, John E Proctor, Graeme J Ackland, Ciprian G Pruteanu. Nanotechnology 37(9), 095701 (2026).
• Stability, Electronic Disruption, and Anisotropic Superconductivity of Hydrogenated Trilayer Metal Tetraborides (MB4H; M = Be, Mg, Ca, Al). Jakkapat Seeyangnok, Graeme J Ackland, Udomsilp Pinsook. Advanced Theory and Simulations 9(3), e70356 (2026).
• Hydrogen vacancy induced superconductivity collapse in A15 lanthanum hydride. Israel Osmond, Lewis J Conway, Mikhail A Kuzovnikov, Callum Stevens, Tomas Marqueno, Hannah A Shuttleworth, Andrew Huxley, Chris J Pickard, Graeme J Ackland, Ross T Howie, Miriam Pena-Alvarez. Physical Review Letters 136(8), 086102 (2026).
• Observation of Rotational Excitation in Dense Hydrogens. Jie Feng, Xiao-Di Liu, Haian Xu, Pu Wang, Graeme J Ackland, Eugene Gregoryanz. Physical Review Letters 136(1), 016101 (2026).
• Nested crystal graph neural networks for modeling chemically complex materials. Yiding Wang, Fengpei Zhang, Tianqing Li, Xiangdong Ding, Graeme J. Ackland, Hongxiang Zong, Turab Lookman, Jun Sun. Acta Materialia 303, 121725 (2026).

2025

• Tadah! a Swiss army knife for developing and deployment of machine learning interatomic potentials. Marcin Kirsz, Ayobami Daramola, Andreas Hermann, Hongxiang Zong, Graeme J Ackland. Computer Physics Communications 315, 109701 (2025).
• Hydrogenation of saturated organic and inorganic molecules in metallic hydrogen. Jakkapat Seeyangnok, Udomsilp Pinsook, Graeme J Ackland. Nature Communications 16(1), 8548 (2025).
• Fast Crystallization Driven by Quasiatomic Electrons at Ultralow Temperatures. Long Zhao, Hongxiang Zong, Artem R Oganov, Xiangdong Ding, Jun Sun, Graeme J Ackland. Physical Review Letters 135(11), 116101 (2025).
• Distinction between ice phases VII, VIII, and X. Graeme J Ackland, Andreas Hermann, Kazuki Komatsu, Keishiro Yamashita, JS Loveday. Physical Review B 112(9), 094116 (2025).
• Unexpected compound reformation in the dense selenium-hydrogen system. Huixin Hu, Mikhail A Kuzovnikov, Hannah A Shuttleworth, Tomas Marqueno, Jinwei Yan, Israel Osmond, Federico A Gorelli, Eugene Gregoryanz, Philip Dalladay-Simpson, Graeme J Ackland, Miriam Pena-Alvarez, Ross T Howie. Communications Materials 6(1), 193 (2025).
• Oscillation in the SIRS model. Davide Marenduzzo, Aidan T Brown, Craig W Miller, Graeme J Ackland. Journal of Theoretical Biology 611, 112169 (2025).
• AIASSE-Abinitio augmented structure solving engine. Ayobami Daramola, Graeme J Ackland, Ciprian G Pruteanu. The Journal of Chemical Physics 163(6), 062501 (2025).
• High-Tc 2D ambient BCS superconductors in hydrogenated transition-metal borides. Jakkapat Seeyangnok, Udomsilp Pinsook, Graeme J Ackland. npj 2D Materials and Applications 9(1), 70 (2025).
• Pressure-driven electronegativity inversion in alkali liquids. Chenxu Han, Hongxiang Zong, Xiangdong Ding, Jun Sun, Graeme J Ackland. Proceedings of the National Academy of Sciences 122(26), e2424701122 (2025).
• Competition between superconductivity and ferromagnetism in 2d janus mxh (m= ti, zr, hf, x= s, se, te) monolayer. Jakkapat Seeyangnok, Udomsilp Pinsook, Graeme J Ackland. Journal of Alloys and Compounds 1033, 180900 (2025).
• Solid solubility in metallic hydrogen. Jakkapat Seeyangnok, Udomsilp Pinsook, Graeme J Ackland. Physical Review B 111(22), 224303 (2025).
• Subcritical determination of the Frenkel line in liquid nitrogen, the emergent final picture, and a universal equation for the coordination number of real fluids. Ciprian G Pruteanu, Ayobami D Daramola, Marcin Kirsz, Cerian EA Robertson, Luke J Jones, Tianrui Wang, John S Loveday, Graeme J Ackland, Oliver LG Alderman, John E Proctor. The Journal of Physical Chemistry B 129(13), 3420-3427 (2025).
• An accurate machine-learned potential for krypton under extreme conditions. Asuka J Iwasaki, Marcin Kirsz, Ciprian G Pruteanu, Graeme J Ackland. The Journal of Physical Chemistry Letters 16(6), 1559-1566 (2025).

2024

• Superconductivity and strain-enhanced phase stability of Janus tungsten chalcogenide hydride monolayers. Jakkapat Seeyangnok, Udomsilp Pinsook, Graeme J Ackland. Physical Review B 110(19), 195408 (2024).
• Understanding solid nitrogen through molecular dynamics simulations with a machine-learning potential. Marcin Kirsz, Ciprian G Pruteanu, Peter IC Cooke, Graeme J Ackland. Physical Review B 110(18), 184107 (2024).
• Can the AMOEBA forcefield be used for high pressure simulations? The extreme case of methane and water. Matthew Kerr, Graeme J Ackland, Davide Marenduzzo, Giovanni B Brandani, Ciprian G Pruteanu. The Journal of Chemical Physics 161(5), 054506 (2024).
• Combining models to generate consensus medium-term projections of hospital admissions, occupancy and deaths relating to COVID-19 in England. Harrison Manley, Thomas Bayley, Gabriel Danelian, Lucy Burton, Thomas Finnie, Andre Charlett, Nicholas A Watkins, Paul Birrell, Daniela De Angelis, Matt Keeling, Sebastian Funk, Graham Medley, Lorenzo Pellis, Marc Baguelin, Graeme J Ackland, Johanna Hutchinson, Steven Riley, Jasmina Panovska-Griffiths. Royal Society Open Science 11(5), 231832 (2024).
• The re-entrant transition from the molecular to atomic phases of dense fluids: The case of hydrogen. Leo Lue, Ciprian G Pruteanu, Graeme J Ackland. The Journal of Chemical Physics 160(19), 194502 (2024).
• Superconductivity and electron self-energy in tungsten-sulfur-hydride monolayer. Jakkapat Seeyangnok, MM Ul Hassan, Udomsilp Pinsook, GJ Ackland. 2D Materials 11(2), 025020 (2024).
• Experimental and computational study of the core-level crossing transition in iridium at high pressure. CV Storm, GA Woolman, CM Lonsdale, JD McHardy, MJ Duff, GJ Ackland, MI McMahon. Physical Review B 109(2), 024101 (2024).