79. T Rocke, T Hudson, R Beanland and JR Kermode,
“Accurate and Efficient Interatomic Potentials for Dislocations in InP”,
ArXiv.org (2026).
Preprint DOI: 10.48550/arXiv.2604.20515
78. CMI Baer, R Shantsila, Ł Figiel and B Karasulu,
“Atomistic insights into the chemical stability and ionic transport at Li-metal/Li-argyrodite interfaces”,
Journal of Materials Chemistry A, 14(31), 20245-20260 (2026).
Article DOI: 10.1039/d6ta00922k
77. JD Lopez, SL Dudarev, JR Kermode and T Hudson,
“Bridging Atomistic and Continuum Descriptions of Nanoscale Dislocation Loops in Tungsten”,
arXiv (Cornell University) (2026).
Preprint DOI: 10.48550/arXiv.2604.16246
76. N Plungė, P Brommer, RS Edwards and EG Kakouris,
“Deep learning-based phase-field modelling of brittle fracture in anisotropic media”,
ArXiv.org (2026).
Preprint DOI: 10.48550/arXiv.2603.20120
75. 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, 12(1), 110 (2026).
Article DOI: 10.1038/s41524-026-01982-6
74. C Qian, V Vitartas, JR Kermode and RJ Maurer,
“Equivariant electronic Hamiltonian prediction with many-body message passing”,
npj Computational Materials, 12(1), 169 (2026).
Article DOI: 10.1038/s41524-026-02020-1
73. LJ O’Driscoll, JM Targett, W Xu, RJ Salthouse, LJ Williams, A Daaoub, S Sangtarash, W Hong, H Sadeghi and MR Bryce,
“Heteroatom Effects on Quantum Interference in Molecular Junctions: Exploring Perturbation through Multiple Cross-Conjugation”,
The Journal of Physical Chemistry C, 130(15), 5610-5618 (2026).
Article DOI: 10.1021/acs.jpcc.5c08386
72. KE Blow, D Quigley and GC Sosso,
“On the subtleties of cluster construction when defining crystalline nuclei in atomistic simulations”,
The Journal of Chemical Physics, 164(21), 214504 (2026).
Article DOI: 10.1063/5.0318093
71. HJ Naguszewski, CD Woodgate and D Quigley,
“Optimal parallelisation strategies for flat histogram Monte Carlo sampling”,
Computer Physics Communications, 324, 110125 (2026).
Article DOI: 10.1016/j.cpc.2026.110125
70. O Adesida, D Quigley and LB Pártay,
“Revisiting the phase diagram of hard-sphere dumbbells with nested sampling: Known phases and alternative packing variants”,
Physical Review E, 113(4), 044117 (2026).
Article DOI: 10.1103/gqgs-zb29
69. R Shantsila, CMIB Baer, A Bartók-Pártay and B Karasulu,
“STING, guided active learning for Machine Learned Interatomic Potentials examined on Lithium Thiophosphate solid state electrolytes”,
(2026).
Preprint DOI: 10.26434/chemrxiv.15001544/v1
68. J Zou, F Birks, D Foster and Y Marzouk,
“Stein Kernelized Molecular Dynamics for Active Learning of Interatomic Potentials”,
ArXiv.org (2026).
Preprint DOI: 10.48550/arXiv.2606.04100
67. Z Majewska, J Eller, K Pan, J Dalton, B Herzog, NDM Hine and VG Stavros,
“Unravelling solvent-independent excited state proton transfer dynamics in sterically substituted photoactive systems”,
ChemRxiv (2026).
Preprint DOI: 10.26434/chemrxiv.15002421/v1
66. 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-z
65. 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/ade69a
64. 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).
Article DOI: 10.21105/joss.08346
63. XY Wu, Y Lei and P Wang,
“Correlative 4D-STEM Ptychography and EELS for Cryogenic Single-Particle Analysis”,
bioRxiv (Cold Spring Harbor Laboratory) (2025).
Preprint DOI: 10.1101/2025.10.21.683550
62. A Deblais, K Xie, P Lewin-Jones, DGAL Aarts, MA Herrada, J Eggers, JE Sprittles and D Bonn,
“Early stages of drop coalescence”,
Physical Review Fluids, 10(4), L042001 (2025).
Article DOI: 10.1103/physrevfluids.10.l042001
61. CD Woodgate, HJ Naguszewski, D Redka, J Minář, 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/adf468
60. 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/d5cp01895a
59. 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-x
58. 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).
Article DOI: 10.1039/d5dd00106d
57. B Gosling, TD Arber, G Cristoforetti, P Nicolaï and LA Gizzi,
“Laser–plasma instabilities driven by 1 ω0 pulses at shock ignition conditions”,
Physics of Plasmas, 32(9), 092705 (2025).
Article DOI: 10.1063/5.0251431
56. 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/s41597-025-05302-3
55. O Holroyd, R Cimpeanu and SN Gomes,
“Nonlinear estimators for the observation and stabilization of falling liquid films”,
Proceedings of the Royal Society A Mathematical Physical and Engineering Science, 481(2327), 20250539 (2025).
Article DOI: 10.1098/rspa.2025.0539
54. BP Klein, MA Stoodley, J Deyerling, LA Rochford, DB Morgan, DG 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/d5sc03699b
53. 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.9.014004
52. 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.5c00665
51. 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/d5cp03071d
50. 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/ae0a69
49. 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/s42003-025-07495-0
48. 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: 10.1063/5.0261353
47. 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.202405148
46. L Shenoy, CD Woodgate, JB Staunton, AP Bartók, C Becquart, C Domain and JR Kermode,
“Collinear-spin machine learned interatomic potential for
Physical Review Materials, 8(3), 033804 (2024).
Article DOI: 10.1103/physrevmaterials.8.033804
45. 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.2024.722
44. 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: 10.1063/5.0200862
43. 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.4c00878
42. 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.8.123604
41. 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/d3fd90064a
40. 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.2023.0476
39. 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/ad5c85
38. N Sarmadi, MT Harrison, MM Nezhad and Q 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-y
37. 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/d3fd90063k
36. 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).
Article DOI: 10.1142/s0219530524400025
35. 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 $\mathrm{L}1_0$ FeNi”,
arXiv (Cornell University) (2024).
Preprint DOI: 10.48550/arxiv.2401.02809
34. 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-y
33. M Nutter, JR Kermode and AP Bartók,
“Kink-Helium Interactions in Tungsten: Increased Dislocation Mobility in the Infinitely Dilute Regime”,
arXiv (Cornell University) (2024).
Preprint DOI: 10.48550/arxiv.2406.08368
32. 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).
Article DOI: 10.1137/23m1548475
31. 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/s41524-024-01357-9
30. 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/ad8075
29. E Saho, SA Hindmarsh, AM Sánchez, F Birks, JR Kermode, MW Dale, D Fisher and R Beanland,
“Microcracks in CVD diamond produced by scaife polishing”,
Diamond and Related Materials, 144, 111008 (2024).
Article DOI: 10.1016/j.diamond.2024.111008
28. CD Woodgate,
“Modelling Atomic Arrangements in Multicomponent Alloys”,
Springer Series in Materials Science (2024).
Article DOI: 10.1007/978-3-031-62021-8
27. O Adesida, S Havens and LB Pártay,
“Phase transitions and cluster structures of the new finite range Lennard-Jones like model”,
arXiv (Cornell University) (2024).
Preprint DOI: 10.48550/arxiv.2407.14688
26. 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.4c00333
25. BP Klein, MA Stoodley, DB Morgan, LA Rochford, LBS Williams, PTP Ryan, L Sattler, SM Weber, G Hilt, T 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/d3nr04690g
24. OA Holroyd, R Cimpeanu and SN Gomes,
“Stabilisation of falling liquid films with restricted observations*”,
2024 European Control Conference (ECC), 2574-2579 (2024).
Article DOI: 10.23919/ecc64448.2024.10591067
23. 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-w
22. 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: 10.1063/5.0214590
21. 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/d3fd00097d
20. P Grigorev, L Frérot, F Birks, A Gola, J Gołębiowski, 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 withPython”,
Journal of Open Source Software, 9(93), 5668 (2024).
Article DOI: 10.21105/joss.05668
19. 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/d2sm01516a
18. Geraldine Anis, Thomas Hudson and Peter Brommer,
“Dataset for article - Dislocation dynamics in Ni-based superalloys: Parameterising dislocation trajectories from atomistic simulations”,
arXiv (Cornell University) (2023).
Preprint DOI: 10.48550/arxiv.2310.01239
17. I Ismail, S Chaudhuri, DB 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).
Article DOI: 10.1140/epjp/s13360-023-04732-5
16. 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.3c00023
15. 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).
Article DOI: 10.1038/s43588-022-00391-1
14. 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.7.053801
13. 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: 10.1063/5.0152343
12. J Liu,
“Modelling bounded nanoscale thin films”,
(2023).
Article DOI: 10.52843/cassyni.wb3wg4
11. 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: 10.1063/5.0169752
10. 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.l092001
9. 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 VNbMoTaW”,
Physical Review Materials, 7(1), 013801 (2023).
Article DOI: 10.1103/physrevmaterials.7.013801
8. J Liu, C Zhao, DA Lockerby and JE Sprittles,
“Thermal capillary waves on bounded nanoscale thin films”,
Physical Review E, 107(1), 015105 (2023).
Article DOI: 10.1103/physreve.107.015105
7. 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).
Article DOI: 10.1103/physrevb.105.115124
6. 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).
Article DOI: 10.1103/physrevfluids.7.024203
5. I Ismail, RC 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.2c06408
4. 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/ac9ae7
3. 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: 10.1063/5.0096027
2. GA Marchant, CD Woodgate, CE Patrick and JB Staunton,
“Ab initio calculations of the phase behavior and subsequent magnetostriction of
Physical Review B, 103(9), 094414 (2021).
Article DOI: 10.1103/physrevb.103.094414
1. 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: 10.1063/5.0055248
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