HetSys Publications and Articles

2026

CMI Baer, R Shantsila, L Figiel and B Karasulu,
“Atomistic insights into the chemical stability and ionic transport at Li-metal/Li-Argyrodite interfaces”,
(2026).
Preprint DOI: 10.26434/chemrxiv-2026-5d9nqLink opens in a new window

F Birks, M Nutter, TD Swinburne and JR Kermode,
“Efficient and Accurate Spatial Mixing of Machine-Learned Interatomic Potentials for Materials Science”,
npj Computational Materials (2026).
Article DOI: 10.1038/s41524-026-01982-6Link opens in a new window

CD Woodgate, HJ Naguszewski and NF Piwek,
“Electronic structure, phase stability, and transport properties of the AlTiVCr lightweight high-entropy alloy: A computational study”,
arXiv preprint arXiv … (2026).
Preprint DOI: 10.48550/arXiv.2601.16528Link opens in a new window

2025

VG Fletcher, AP Bartók and LB Pártay,
“Autonomous thermodynamically informed database generation for machine-learned interatomic potentials and application to magnesium”,
npj Computational Materials, 12(1), 36 (2025).
Article DOI: 10.1038/s41524-025-01903-zLink opens in a new window

T Rocke and JR Kermode,
“Bayesian selection for efficient MLIP dataset selection”,
Modelling and Simulation in Materials Science and Engineering, 33(5), 055020 (2025).
Article DOI: 10.1088/1361-651x/ade69aLink opens in a new window

HJ Naguszewski, LB Pártay, D Quigley and CD Woodgate,
“BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques”,
Journal of Open Source Software, 10(116), 8346 (2025).
Preprint DOI: 10.21105/joss.08346Link opens in a new window

X Wu, Y Lei and P Wang,
“Correlative 4D-STEM Ptychography and EELS for Cryogenic Single-Particle Analysis”,
bioRxiv (2025).
Preprint DOI: 10.1101/2025.10.21.683550Link opens in a new window

A Deblais, K Xie, P Lewin-Jones, D Aarts and MA Herrada,
“Early stages of drop coalescence”,
Physical Review Fluids, 10(4), L042001 (2025).
Preprint DOI: 10.1103/physrevfluids.10.l042001Link opens in a new window

CD Woodgate, HJ Naguszewski, D Redka, J Minár, D Quigley and JB Staunton,
“Emergent B2 chemical orderings in the AlTiVNb and AlTiCrMo refractory high-entropy superalloys studied via first-principles theory and atomistic modelling”,
Journal of Physics: Materials, 8(4), 045002 (2025).
Article DOI: 10.1088/2515-7639/adf468Link opens in a new window

C Qian, V Vitartas, J Kermode and RJ Maurer,
“Equivariant Electronic Hamiltonian Prediction with Many-Body Message Passing”,
arXiv preprint arXiv … (2025).
Preprint DOI: 10.48550/arXiv.2508.15108Link opens in a new window

M Hymas, J Eller, M Salehi, R Omidyan, S Poigny and VG Stavros,
“Excited state deactivation in phytochemical flavonoids: astragalin and kaempferol”,
Physical Chemistry Chemical Physics, 27(30), 15895-15905 (2025).
Article DOI: 10.1039/d5cp01895aLink opens in a new window

M Radova, WG Stark, CS Allen, RJ Maurer and AP Bartók,
“Fine-tuning foundation models of materials interatomic potentials with frozen transfer learning”,
npj Computational Materials, 11(1), 237 (2025).
Article DOI: 10.1038/s41524-025-01727-xLink opens in a new window

Z Koczor-Benda, S Chaudhuri, J Gilkes, F Bartucca, L Li and RJ Maurer,
“Generative design of functional organic molecules for terahertz radiation detection”,
Digital Discovery, 4(10), 2852-2863 (2025).
Preprint DOI: 10.1039/d5dd00106dLink opens in a new window

B Gosling, TD Arber, G Cristoforetti, P Nicolaï and LA Gizzi,
“Laser–plasma instabilities driven by 1ω₀ pulses at shock ignition conditions”,
Physics of Plasmas, 32(9), 092705 (2025).
Article DOI: 10.1063/5.0251431Link opens in a new window

CS Allen and AP Bartók,
“Multi-phase dataset for bulk Ti and the Ti-6Al-4V alloy”,
Scientific Data, 12(1), 1925 (2025).
Article DOI: 10.1038/s41597-025-05302-3Link opens in a new window

O Holroyd, R Cimpeanu and SN Gomes,
“Non-linear estimators for the observation and stabilisation of falling liquid films”,
Proceedings of the Royal Society A Mathematical Physical and Engineering Science, 481(2327), 20250539 (2025).
Preprint DOI: 10.1098/rspa.2025.0539Link opens in a new window

BP Klein, MA Stoodley, J Deyerling, LA Rochford, DB Morgan, D Hopkinson, S Sullivan-Allsop, H Thake, F Eratam, L Sattler, SM Weber, G Hilt, A Generalov, A Preobrajenski, T Liddy, LBS Williams, MA Buchan, GA Rance, T Lee, A Saywell, R Gorbachev, SJ Haigh, CS Allen, W Auwärter, RJ Maurer and DA Duncan,
“One-step synthesis of graphene containing topological defects”,
Chemical Science, 16(41), 19403-19413 (2025).
Article DOI: 10.1039/d5sc03699bLink opens in a new window

SJ Magorrian, A Siddiqui and NDM Hine,
“Strong atomic reconstruction in twisted bilayers of highly flexible InSe: Machine-learned interatomic potential and continuum model approaches”,
Physical Review Materials, 9(1), 014004 (2025).
Article DOI: 10.1103/physrevmaterials.9.014004Link opens in a new window

Z Koczor-Benda, J Gilkes, F Bartucca, A Al-Fekaiki and RJ Maurer,
“Structural bias in three-dimensional autoregressive generative machine learning of organic molecules”,
Journal of Chemical Information and Modeling, 65(13), 6644-6654 (2025).
Article DOI: 10.1021/acs.jcim.5c00665Link opens in a new window

NJ Wrathall, J Eller, JE Barker, NDN Rodrigues, RK O’Reilly, NDM Hine and VG Stavros,
“Towards elucidating the solar instability of the anti-fungal food preservative natamycin: insights from spectroscopy”,
Physical Chemistry Chemical Physics, 27(45), 24350-24359 (2025).
Article DOI: 10.1039/d5cp03071dLink opens in a new window

J Gilkes, M Storr, RJ Maurer and S Habershon,
“Understanding and improving transferability in machine-learned activation energy predictors”,
arXiv preprint arXiv … (2025).
Preprint DOI: 10.48550/arXiv.2505.00604Link opens in a new window

A Siddiqui, C Xu, SJ Magorrian and NDM Hine,
“Understanding domain reconstruction of twisted transition metal dichalcogenide bilayers through machine-learned interatomic potentials”,
2D Materials, 12(4), 045016 (2025).
Article DOI: 10.1088/2053-1583/ae0a69Link opens in a new window

I Obomighie, IJ Prentice, P Lewin-Jones, F Bachtiger, N Ramsay, C Kishi-Itakura, MW Goldberg, TJ Hawkins, JE Sprittles, H Knight and GC Sosso,
“Understanding pectin cross-linking in plant cell walls”,
Communications Biology, 8(1), 72 (2025).
Article DOI: 10.1038/s42003-025-07495-0Link opens in a new window

KE Blow, GC Sosso and D Quigley,
“You reap what you sow: On the impact of nuclei morphology on seeded molecular dynamics simulations”,
The Journal of Chemical Physics, 162(18), 184503 (2025).
Article DOI: 10.1063/5.0261353Link opens in a new window

P Bellchambers, L Ammon, A Fitkin, M Dingley, M Walker, S Abrahamczyk, C Pritchard, GC Sosso and RA Hatton,
“Zinc Grid Based Transparent Electrodes for Organic Photovoltaics”,
Advanced Energy Materials, 16(3), 2405148 (2025).
Article DOI: 10.1002/aenm.202405148Link opens in a new window

2024

L Shenoy, CD Woodgate, JB Staunton, AP Bartók, CS Becquart, C Domain and JR Kermode,
“Collinear-spin machine learned interatomic potential forFe7Cr2Nialloy”,
Physical Review Materials, 8(3), 033804 (2024).
Article DOI: 10.1103/physrevmaterials.8.033804Link opens in a new window

P Lewin-Jones, DA Lockerby and JE Sprittles,
“Collision of liquid drops: bounce or merge?”,
Journal of Fluid Mechanics, 995, A1 (2024).
Article DOI: 10.1017/jfm.2024.722Link opens in a new window

CD Woodgate and JB Staunton,
“Competition between phase ordering and phase segregation in the TixNbMoTaW and TixVNbMoTaW refractory high-entropy alloys”,
Journal of Applied Physics, 135(13), 135106 (2024).
Article DOI: 10.1063/5.0200862Link opens in a new window

Z Fakhoury, GC Sosso and S Habershon,
“Contact-map-driven exploration of heterogeneous protein-folding paths”,
Journal of Chemical Theory and Computation, acs.jctc.4c00878 (2024).
Article DOI: 10.1021/acs.jctc.4c00878Link opens in a new window

G Anis, T Hudson and P Brommer,
“Dislocation dynamics in Ni: Parameterizing dislocation trajectories from atomistic simulations”,
Physical Review Materials, 8(12), 123604 (2024).
Article DOI: 10.1103/physrevmaterials.8.123604Link opens in a new window

XR Advincula, KE Blow, M Bonn, AT Bui, Y Cheng, SJ Cox, F Della Pia, U Diebold, L Fumagalli, G Goel, JA Hayton, Y Jiang, V Kapil, N Kavokine, K Koga, D Laage, M Lahav, S Miao, A Michaelides, P Montero de Hijes, K Morgenstern, T Mukherjee, N O'Neill, D Pan, PM Piaggi, SLB Rempe, M Salvalaglio, CG Salzmann, T Sayer, M Shepelenko, GC Sosso, S Wang, B Webber, AP Willard and Y Yao,
“Dynamics and nano-rheology of interfacial water: General discussion”,
Faraday Discussions, 249, 243-266 (2024).
Article DOI: 10.1039/d3fd90064aLink opens in a new window

M Harrison, M Riva, M Mousavi Nezhad and A Guadagnini,
“Estimation of auto-covariance of log hydraulic conductivity from Generalized Sub-Gaussian porosity and particle size random fields”,
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 480(2282), 20230476 (2024).
Article DOI: 10.1098/rspa.2023.0476Link opens in a new window

A Fisher, JB Staunton, H Wu and P Brommer,
“First Principles Validation of Energy Barriers in Ni75Al25”,
Modelling and Simulation in Materials Science and Engineering, 32(6), 065024 (2024).
Article DOI: 10.1088/1361-651x/ad5c85Link opens in a new window

N Sarmadi, M Harrison, M Mousavi Nezhad and QJ Fisher,
“Hydraulic fracture propagation in layered heterogeneous rocks with spatially non-gaussian random hydromechanical features”,
Rock Mechanics and Rock Engineering, 57(10), 8117-8140 (2024).
Article DOI: 10.1007/s00603-024-03954-yLink opens in a new window

XR Advincula, EHG Backus, T Bartels-Rausch, S Benaglia, G Ben Ari, KE Blow, M Bonn, AT Bui, SJ Cox, F Della Pia, U Diebold, AR Finney, G Franceschi, L Fumagalli, G Goel, JA Hayton, C Holdship, Y Jiang, D Jin, V Kapil, N Kavokine, K Koga, D Laage, M Lahav, S Miao, A Michaelides, N Mohandas, K Morgenstern, T Mukherjee, Y Nagata, M Olvera de la Cruz, D Pan, PM Piaggi, SLB Rempe, P Ryan, CG Salzmann, T Sayer, RJ Saykally, M Shepelenko, GC Sosso, TF Whale, JJ White, AP Willard and P Zhang,
“Ice interfaces: General discussion”,
Faraday Discussions, 249, 133-161 (2024).
Article DOI: 10.1039/d3fd90063kLink opens in a new window

T Matsumoto and TJ Sullivan,
“Images of Gaussian and other stochastic processes under closed, densely-defined, unbounded linear operators”,
Analysis and Applications, 22(03), 619-633 (2024).
Preprint DOI: 10.1142/s0219530524400025Link opens in a new window

CD Woodgate, LH Lewis and JB Staunton,
“Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in FeNi”,
arXiv preprint arXiv:2401.02809 (2024).
Preprint DOI: 10.48550/arXiv.2401.02809Link opens in a new window

CD Woodgate, LH Lewis and JB Staunton,
“Integrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets”,
npj Computational Materials, 10(1), 272 (2024).
Article DOI: 10.1038/s41524-024-01435-yLink opens in a new window

M Nutter, JR Kermode and AP Bartók,
“Kink-Helium Interactions in Tungsten: Opposing Effects of Assisted Nucleation and Hindered Migration”,
arXiv preprint arXiv:2406.08368 (2024).
Preprint DOI: 10.48550/arXiv.2406.08368Link opens in a new window

OA Holroyd, R Cimpeanu and SN Gomes,
“Linear quadratic regulation control for falling liquid films”,
SIAM Journal on Applied Mathematics, 84(3), 940-960 (2024).
Preprint DOI: 10.1137/23m1548475Link opens in a new window

P Lewin-Jones,
“Liquid drop impacts: when trapped gas nanofilms lead to bouncing”,
(2024).
Article [link]Link opens in a new window

C Maino, N Hine and V Stavros,
“Machine Learned Interatomic Potentials to Predict Solvatochromic and Stokes Shifts”,
APS March Meeting … (2024).
Article [link]Link opens in a new window

A Siddiqui and NDM Hine,
“Machine-learned interatomic potentials for transition metal dichalcogenide Mo1−xWxS2−2ySe2y alloys”,
npj Computational Materials, 10(1), 169 (2024).
Article DOI: 10.1038/s41524-024-01357-9Link opens in a new window

J Liu, JE Sprittles and T Grafke,
“Mean first passage times and Eyring–Kramers formula for fluctuating hydrodynamics”,
Journal of Statistical Mechanics: Theory and Experiment, 2024(10), 103206 (2024).
Article DOI: 10.1088/1742-5468/ad8075Link opens in a new window

E Saho, S Hindmarsh, A Sanchez, F Birks, JR Kermode, M Dale, D Fisher and R Beanland,
“Microcracks in CVD diamond produced by scaife polishing”,
Diamond and Related … (2024).
Article DOI: 10.2139/ssrn.4695374Link opens in a new window

CD Woodgate,
“Modelling Atomic Arrangements in Multicomponent Alloys”,
Springer Series in Materials Science (2024).
Article DOI: 10.1007/978-3-031-62021-8Link opens in a new window

CD Woodgate,
“Modelling atomic arrangements in multicomponent alloys: A perturbative, first-principles-based approach”,
(2024).
Article [link]Link opens in a new window

J Gilkes, MT Storr, RJ Maurer and S Habershon,
“Predicting long-time-scale kinetics under variable experimental conditions with Kinetica. jl”,
Journal of Chemical Theory and Computation, 20(12), 5196-5214 (2024).
Article DOI: 10.1021/acs.jctc.4c00333Link opens in a new window

BP Klein, MA Stoodley, DB Morgan, LA Rochford, LBS Williams, PTP Ryan, L Sattler, SM Weber, G Hilt, TJ Liddy, T Lee, RJ Maurer and DA Duncan,
“Probing the role of surface termination in the adsorption of azupyrene on copper”,
Nanoscale, 16(11), 5802-5812 (2024).
Article DOI: 10.1039/d3nr04690gLink opens in a new window

CD Woodgate, GA Marchant, LB Pártay and JB Staunton,
“Structure, short-range order, and phase stability of the AlxCrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysis”,
npj Computational Materials, 10(1), 271 (2024).
Article DOI: 10.1038/s41524-024-01445-wLink opens in a new window

IR Best, TJ Sullivan and JR Kermode,
“Uncertainty Quantification in Atomistic Simulations of Silicon using Interatomic Potentials”,
The Journal of Chemical Physics, 161(6), 064112 (2024).
Article DOI: 10.1063/5.0214590Link opens in a new window

KE Blow, TF Whale, D Quigley and GC Sosso,
“Understanding the Impact of Ammonium Ion Substitutions on Heterogeneous Ice Nucleation”,
Faraday Discussions, 249, 114-132 (2024).
Article DOI: 10.1039/d3fd00097dLink opens in a new window

P Grigorev, L Frérot, F Birks, A Gola, J Golebiowski, J Grießer, JL Hörmann, A Klemenz, G Moras, WG Nöhring, JA Oldenstaedt, P Patel, T Reichenbach, T Rocke, L Shenoy, M Walter, S Wengert, L Zhang, JR Kermode and L Pastewka,
“matscipy: materials science at the atomic scale with Python”,
Journal of Open Source Software, 9(93), 5668 (2024).
Article DOI: 10.21105/joss.05668Link opens in a new window

2023

I Ismail,
“Accelerating chemical reaction discovery using graph-driven searches and machine learning strategies”,
(2023).
Article [link]Link opens in a new window

A Rajkumar, P Brommer and Ł Figiel,
“An extensible density-biasing approach for molecular simulations of multicomponent block copolymers”,
Soft Matter, 19(8), 1569-1585 (2023).
Article DOI: 10.1039/d2sm01516aLink opens in a new window

I Ismail, S Chaudhuri, D Morgan, CD Woodgate, Z Fakhoury, JM Targett, C Pilgrim and C Maino,
“Eat, sleep, code, repeat: tips for early-career researchers in computational science”,
The European Physical Journal Plus, 138(12), 1094 (2023).
Preprint DOI: 10.1140/epjp/s13360-023-04732-5Link opens in a new window

Z Fakhoury, GC Sosso and S Habershon,
“Generating protein folding trajectories using contact-map-driven directed walks”,
Journal of Chemical Information and Modeling, 63(7), 2181-2195 (2023).
Article DOI: 10.1021/acs.jcim.3c00023Link opens in a new window

J Westermayr, J Gilkes, R Barrett and RJ Maurer,
“High-throughput property-driven generative design of functional organic molecules”,
Nature Computational Science, 3(2), 139-148 (2023).
Preprint DOI: 10.1038/s43588-022-00391-1Link opens in a new window

CD Woodgate, D Hedlund, LH Lewis and JB Staunton,
“Interplay between magnetism and short-range order in medium-and high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi”,
Physical Review Materials, 7(5), 053801 (2023).
Article DOI: 10.1103/physrevmaterials.7.053801Link opens in a new window

KE Blow, GA Tribello, GC Sosso and D Quigley,
“Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation”,
The Journal of Chemical Physics, 158(22), 224102 (2023).
Article DOI: 10.1063/5.0152343Link opens in a new window

CD Woodgate, CE Patrick, LH Lewis and JB Staunton,
“Revisiting Néel 60 years on: The magnetic anisotropy of L10 FeNi (tetrataenite)”,
Journal of Applied Physics, 134(16), 163905 (2023).
Article DOI: 10.1063/5.0169752Link opens in a new window

JE Sprittles, J Liu, DA Lockerby and T Grafke,
“Rogue nanowaves: A route to film rupture”,
Physical Review Fluids, 8(9), L092001 (2023).
Article DOI: 10.1103/physrevfluids.8.l092001Link opens in a new window

CD Woodgate and JB Staunton,
“Short-range order and compositional phase stability in refractory high-entropy alloys via first-principles theory and atomistic modeling: NbMoTa, NbMoTaW, and …”,
Physical Review Materials, 7(1), 013801 (2023).
Preprint DOI: 10.1103/physrevmaterials.7.013801Link opens in a new window

J Liu, C Zhao, DA Lockerby and JE Sprittles,
“Thermal capillary waves on bounded nanoscale thin films”,
Physical Review E, 107(1), 015105 (2023).
Preprint DOI: 10.1103/physreve.107.015105Link opens in a new window

2022

CD Woodgate and JB Staunton,
“Compositional phase stability in medium-entropy and high-entropy Cantor-Wu alloys from an ab initio all-electron Landau-type theory and atomistic modeling”,
Physical Review B, 105(11), 115124 (2022).
Preprint DOI: 10.1103/physrevb.105.115124Link opens in a new window

C Zhao, J Liu, DA Lockerby and JE Sprittles,
“Fluctuation-driven dynamics in nanoscale thin-film flows: physical insights from numerical investigations”,
Physical Review Fluids, 7(2), 024203 (2022).
Preprint DOI: 10.1103/physrevfluids.7.024203Link opens in a new window

I Ismail, R Chantreau Majerus and S Habershon,
“Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities”,
The Journal of Physical Chemistry A, 126(40), 7051-7069 (2022).
Article DOI: 10.1021/acs.jpca.2c06408Link opens in a new window

C Allen and AP Bartók,
“Optimal data generation for machine learned interatomic potentials”,
Machine Learning: Science and Technology, 3(4), 045031 (2022).
Article DOI: 10.1088/2632-2153/ac9ae7Link opens in a new window

I Ismail, C Robertson and S Habershon,
“Successes and challenges in using machine-learned activation energies in kinetic simulations”,
The Journal of Chemical Physics, 157(1), 014109 (2022).
Article DOI: 10.1063/5.0096027Link opens in a new window

2021

GA Marchant, CD Woodgate, CE Patrick and JB Staunton,
“Ab initio calculations of the phase behavior and subsequent magnetostriction of within the disordered local moment picture”,
Physical Review B, 103(9), 094414 (2021).
Article DOI: 10.1103/physrevb.103.094414Link opens in a new window

KE Blow, D Quigley and GC Sosso,
“The seven deadly sins: When computing crystal nucleation rates, the devil is in the details”,
The Journal of Chemical Physics, 155(4), 040901 (2021).
Article DOI: 10.1063/5.0055248Link opens in a new window