糖心TV

2026

CMI Baer, R Shantsila, L Figiel and B Karasulu,
鈥淎tomistic insights into the chemical stability and ionic transport at Li-metal/Li-Argyrodite interfaces鈥�,
(2026).
Preprint DOI:

F Birks, M Nutter, TD Swinburne and JR Kermode,
鈥淓fficient and Accurate Spatial Mixing of Machine-Learned Interatomic Potentials for Materials Science鈥�,
npj Computational Materials (2026).
Article DOI:

CD Woodgate, HJ Naguszewski and NF Piwek,
鈥淓lectronic structure, phase stability, and transport properties of the AlTiVCr lightweight high-entropy alloy: A computational study鈥�,
arXiv preprint arXiv 鈥� (2026).
Preprint DOI:

2025

VG Fletcher, AP Bart贸k and LB P谩rtay,
鈥淎utonomous thermodynamically informed database generation for machine-learned interatomic potentials and application to magnesium鈥�,
npj Computational Materials, 12(1), 36 (2025).
Article DOI:

T Rocke and JR Kermode,
鈥淏ayesian selection for efficient MLIP dataset selection鈥�,
Modelling and Simulation in Materials Science and Engineering, 33(5), 055020 (2025).
Article DOI:

HJ Naguszewski, LB P谩rtay, D Quigley and CD Woodgate,
鈥淏raWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques鈥�,
Journal of Open Source Software, 10(116), 8346 (2025).
Preprint DOI:

X Wu, Y Lei and P Wang,
鈥淐orrelative 4D-STEM Ptychography and EELS for Cryogenic Single-Particle Analysis鈥�,
bioRxiv (2025).
Preprint DOI:

A Deblais, K Xie, P Lewin-Jones, D Aarts and MA Herrada,
鈥淓arly stages of drop coalescence鈥�,
Physical Review Fluids, 10(4), L042001 (2025).
Preprint DOI:

CD Woodgate, HJ Naguszewski, D Redka, J Min谩r, D Quigley and JB Staunton,
鈥淓mergent B2 chemical orderings in the AlTiVNb and AlTiCrMo refractory high-entropy superalloys studied via first-principles theory and atomistic modelling鈥�,
Journal of Physics: Materials, 8(4), 045002 (2025).
Article DOI:

C Qian, V Vitartas, J Kermode and RJ Maurer,
鈥淓quivariant Electronic Hamiltonian Prediction with Many-Body Message Passing鈥�,
arXiv preprint arXiv 鈥� (2025).
Preprint DOI:

M Hymas, J Eller, M Salehi, R Omidyan, S Poigny and VG Stavros,
鈥淓xcited state deactivation in phytochemical flavonoids: astragalin and kaempferol鈥�,
Physical Chemistry Chemical Physics, 27(30), 15895-15905 (2025).
Article DOI:

M Radova, WG Stark, CS Allen, RJ Maurer and AP Bart贸k,
鈥淔ine-tuning foundation models of materials interatomic potentials with frozen transfer learning鈥�,
npj Computational Materials, 11(1), 237 (2025).
Article DOI:

Z Koczor-Benda, S Chaudhuri, J Gilkes, F Bartucca, L Li and RJ Maurer,
鈥淕enerative design of functional organic molecules for terahertz radiation detection鈥�,
Digital Discovery, 4(10), 2852-2863 (2025).
Preprint DOI:

B Gosling, TD Arber, G Cristoforetti, P Nicola茂 and LA Gizzi,
鈥淟aser鈥損lasma instabilities driven by 1蠅鈧� pulses at shock ignition conditions鈥�,
Physics of Plasmas, 32(9), 092705 (2025).
Article DOI:

CS Allen and AP Bart贸k,
鈥淢ulti-phase dataset for bulk Ti and the Ti-6Al-4V alloy鈥�,
Scientific Data, 12(1), 1925 (2025).
Article DOI:

O Holroyd, R Cimpeanu and SN Gomes,
鈥淣on-linear estimators for the observation and stabilisation of falling liquid films鈥�,
Proceedings of the Royal Society A Mathematical Physical and Engineering Science, 481(2327), 20250539 (2025).
Preprint DOI:

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 Auw盲rter, RJ Maurer and DA Duncan,
鈥淥ne-step synthesis of graphene containing topological defects鈥�,
Chemical Science, 16(41), 19403-19413 (2025).
Article DOI:

SJ Magorrian, A Siddiqui and NDM Hine,
鈥淪trong atomic reconstruction in twisted bilayers of highly flexible InSe: Machine-learned interatomic potential and continuum model approaches鈥�,
Physical Review Materials, 9(1), 014004 (2025).
Article DOI:

Z Koczor-Benda, J Gilkes, F Bartucca, A Al-Fekaiki and RJ Maurer,
鈥淪tructural bias in three-dimensional autoregressive generative machine learning of organic molecules鈥�,
Journal of Chemical Information and Modeling, 65(13), 6644-6654 (2025).
Article DOI:

NJ Wrathall, J Eller, JE Barker, NDN Rodrigues, RK O鈥橰eilly, NDM Hine and VG Stavros,
鈥淭owards elucidating the solar instability of the anti-fungal food preservative natamycin: insights from spectroscopy鈥�,
Physical Chemistry Chemical Physics, 27(45), 24350-24359 (2025).
Article DOI:

J Gilkes, M Storr, RJ Maurer and S Habershon,
鈥淯nderstanding and improving transferability in machine-learned activation energy predictors鈥�,
arXiv preprint arXiv 鈥� (2025).
Preprint DOI:

A Siddiqui, C Xu, SJ Magorrian and NDM Hine,
鈥淯nderstanding domain reconstruction of twisted transition metal dichalcogenide bilayers through machine-learned interatomic potentials鈥�,
2D Materials, 12(4), 045016 (2025).
Article DOI:

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,
鈥淯nderstanding pectin cross-linking in plant cell walls鈥�,
Communications Biology, 8(1), 72 (2025).
Article DOI:

KE Blow, GC Sosso and D Quigley,
鈥淵ou reap what you sow: On the impact of nuclei morphology on seeded molecular dynamics simulations鈥�,
The Journal of Chemical Physics, 162(18), 184503 (2025).
Article DOI:

P Bellchambers, L Ammon, A Fitkin, M Dingley, M Walker, S Abrahamczyk, C Pritchard, GC Sosso and RA Hatton,
鈥淶inc Grid Based Transparent Electrodes for Organic Photovoltaics鈥�,
Advanced Energy Materials, 16(3), 2405148 (2025).
Article DOI:

2024

L Shenoy, CD Woodgate, JB Staunton, AP Bart贸k, CS Becquart, C Domain and JR Kermode,
鈥淐ollinear-spin machine learned interatomic potential forFe7Cr2Nialloy鈥�,
Physical Review Materials, 8(3), 033804 (2024).
Article DOI:

P Lewin-Jones, DA Lockerby and JE Sprittles,
鈥淐ollision of liquid drops: bounce or merge?鈥�,
Journal of Fluid Mechanics, 995, A1 (2024).
Article DOI:

CD Woodgate and JB Staunton,
鈥淐ompetition between phase ordering and phase segregation in the TixNbMoTaW and TixVNbMoTaW refractory high-entropy alloys鈥�,
Journal of Applied Physics, 135(13), 135106 (2024).
Article DOI:

Z Fakhoury, GC Sosso and S Habershon,
鈥淐ontact-map-driven exploration of heterogeneous protein-folding paths鈥�,
Journal of Chemical Theory and Computation, acs.jctc.4c00878 (2024).
Article DOI:

G Anis, T Hudson and P Brommer,
鈥淒islocation dynamics in Ni: Parameterizing dislocation trajectories from atomistic simulations鈥�,
Physical Review Materials, 8(12), 123604 (2024).
Article DOI:

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,
鈥淒ynamics and nano-rheology of interfacial water: General discussion鈥�,
Faraday Discussions, 249, 243-266 (2024).
Article DOI:

M Harrison, M Riva, M Mousavi Nezhad and A Guadagnini,
鈥淓stimation of auto-covariance of log hydraulic conductivity from Generalized Sub-Gaussian porosity and particle size random fields鈥�,
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 480(2282), 20230476 (2024).
Article DOI:

A Fisher, JB Staunton, H Wu and P Brommer,
鈥淔irst Principles Validation of Energy Barriers in Ni75Al25鈥�,
Modelling and Simulation in Materials Science and Engineering, 32(6), 065024 (2024).
Article DOI:

N Sarmadi, M Harrison, M Mousavi Nezhad and QJ Fisher,
鈥淗ydraulic fracture propagation in layered heterogeneous rocks with spatially non-gaussian random hydromechanical features鈥�,
Rock Mechanics and Rock Engineering, 57(10), 8117-8140 (2024).
Article DOI:

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,
鈥淚ce interfaces: General discussion鈥�,
Faraday Discussions, 249, 133-161 (2024).
Article DOI:

T Matsumoto and TJ Sullivan,
鈥淚mages of Gaussian and other stochastic processes under closed, densely-defined, unbounded linear operators鈥�,
Analysis and Applications, 22(03), 619-633 (2024).
Preprint DOI:

CD Woodgate, LH Lewis and JB Staunton,
鈥淚ntegrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in FeNi鈥�,
arXiv preprint arXiv:2401.02809 (2024).
Preprint DOI:

CD Woodgate, LH Lewis and JB Staunton,
鈥淚ntegrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets鈥�,
npj Computational Materials, 10(1), 272 (2024).
Article DOI:

M Nutter, JR Kermode and AP Bart贸k,
鈥淜ink-Helium Interactions in Tungsten: Opposing Effects of Assisted Nucleation and Hindered Migration鈥�,
arXiv preprint arXiv:2406.08368 (2024).
Preprint DOI:

OA Holroyd, R Cimpeanu and SN Gomes,
鈥淟inear quadratic regulation control for falling liquid films鈥�,
SIAM Journal on Applied Mathematics, 84(3), 940-960 (2024).
Preprint DOI:

P Lewin-Jones,
鈥淟iquid drop impacts: when trapped gas nanofilms lead to bouncing鈥�,
(2024).
Article

C Maino, N Hine and V Stavros,
鈥淢achine Learned Interatomic Potentials to Predict Solvatochromic and Stokes Shifts鈥�,
APS March Meeting 鈥� (2024).
Article

A Siddiqui and NDM Hine,
鈥淢achine-learned interatomic potentials for transition metal dichalcogenide Mo1鈭抶WxS2鈭�2ySe2y alloys鈥�,
npj Computational Materials, 10(1), 169 (2024).
Article DOI:

J Liu, JE Sprittles and T Grafke,
鈥淢ean first passage times and Eyring鈥揔ramers formula for fluctuating hydrodynamics鈥�,
Journal of Statistical Mechanics: Theory and Experiment, 2024(10), 103206 (2024).
Article DOI:

E Saho, S Hindmarsh, A Sanchez, F Birks, JR Kermode, M Dale, D Fisher and R Beanland,
鈥淢icrocracks in CVD diamond produced by scaife polishing鈥�,
Diamond and Related 鈥� (2024).
Article DOI:

CD Woodgate,
鈥淢odelling Atomic Arrangements in Multicomponent Alloys鈥�,
Springer Series in Materials Science (2024).
Article DOI:

CD Woodgate,
鈥淢odelling atomic arrangements in multicomponent alloys: A perturbative, first-principles-based approach鈥�,
(2024).
Article

J Gilkes, MT Storr, RJ Maurer and S Habershon,
鈥淧redicting long-time-scale kinetics under variable experimental conditions with Kinetica. jl鈥�,
Journal of Chemical Theory and Computation, 20(12), 5196-5214 (2024).
Article DOI:

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,
鈥淧robing the role of surface termination in the adsorption of azupyrene on copper鈥�,
Nanoscale, 16(11), 5802-5812 (2024).
Article DOI:

CD Woodgate, GA Marchant, LB P谩rtay and JB Staunton,
鈥淪tructure, short-range order, and phase stability of the AlxCrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysis鈥�,
npj Computational Materials, 10(1), 271 (2024).
Article DOI:

IR Best, TJ Sullivan and JR Kermode,
鈥淯ncertainty Quantification in Atomistic Simulations of Silicon using Interatomic Potentials鈥�,
The Journal of Chemical Physics, 161(6), 064112 (2024).
Article DOI:

KE Blow, TF Whale, D Quigley and GC Sosso,
鈥淯nderstanding the Impact of Ammonium Ion Substitutions on Heterogeneous Ice Nucleation鈥�,
Faraday Discussions, 249, 114-132 (2024).
Article DOI:

P Grigorev, L Fr茅rot, F Birks, A Gola, J Golebiowski, J Grie脽er, JL H枚rmann, A Klemenz, G Moras, WG N枚hring, JA Oldenstaedt, P Patel, T Reichenbach, T Rocke, L Shenoy, M Walter, S Wengert, L Zhang, JR Kermode and L Pastewka,
鈥渕atscipy: materials science at the atomic scale with Python鈥�,
Journal of Open Source Software, 9(93), 5668 (2024).
Article DOI:

2023

I Ismail,
鈥淎ccelerating chemical reaction discovery using graph-driven searches and machine learning strategies鈥�,
(2023).
Article

A Rajkumar, P Brommer and 艁 Figiel,
鈥淎n extensible density-biasing approach for molecular simulations of multicomponent block copolymers鈥�,
Soft Matter, 19(8), 1569-1585 (2023).
Article DOI:

I Ismail, S Chaudhuri, D Morgan, CD Woodgate, Z Fakhoury, JM Targett, C Pilgrim and C Maino,
鈥淓at, sleep, code, repeat: tips for early-career researchers in computational science鈥�,
The European Physical Journal Plus, 138(12), 1094 (2023).
Preprint DOI:

Z Fakhoury, GC Sosso and S Habershon,
鈥淕enerating protein folding trajectories using contact-map-driven directed walks鈥�,
Journal of Chemical Information and Modeling, 63(7), 2181-2195 (2023).
Article DOI:

J Westermayr, J Gilkes, R Barrett and RJ Maurer,
鈥淗igh-throughput property-driven generative design of functional organic molecules鈥�,
Nature Computational Science, 3(2), 139-148 (2023).
Preprint DOI:

CD Woodgate, D Hedlund, LH Lewis and JB Staunton,
鈥淚nterplay between magnetism and short-range order in medium-and high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi鈥�,
Physical Review Materials, 7(5), 053801 (2023).
Article DOI:

KE Blow, GA Tribello, GC Sosso and D Quigley,
鈥淚nterplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation鈥�,
The Journal of Chemical Physics, 158(22), 224102 (2023).
Article DOI:

CD Woodgate, CE Patrick, LH Lewis and JB Staunton,
鈥淩evisiting N茅el 60 years on: The magnetic anisotropy of L10 FeNi (tetrataenite)鈥�,
Journal of Applied Physics, 134(16), 163905 (2023).
Article DOI:

JE Sprittles, J Liu, DA Lockerby and T Grafke,
鈥淩ogue nanowaves: A route to film rupture鈥�,
Physical Review Fluids, 8(9), L092001 (2023).
Article DOI:

CD Woodgate and JB Staunton,
鈥淪hort-range order and compositional phase stability in refractory high-entropy alloys via first-principles theory and atomistic modeling: NbMoTa, NbMoTaW, and 鈥︹��,
Physical Review Materials, 7(1), 013801 (2023).
Preprint DOI:

J Liu, C Zhao, DA Lockerby and JE Sprittles,
鈥淭hermal capillary waves on bounded nanoscale thin films鈥�,
Physical Review E, 107(1), 015105 (2023).
Preprint DOI:

2022

CD Woodgate and JB Staunton,
鈥淐ompositional phase stability in medium-entropy and high-entropy Cantor-Wu alloys from an ab initio all-electron Landau-type theory and atomistic modeling鈥�,
Physical Review B, 105(11), 115124 (2022).
Preprint DOI:

C Zhao, J Liu, DA Lockerby and JE Sprittles,
鈥淔luctuation-driven dynamics in nanoscale thin-film flows: physical insights from numerical investigations鈥�,
Physical Review Fluids, 7(2), 024203 (2022).
Preprint DOI:

I Ismail, R Chantreau Majerus and S Habershon,
鈥淕raph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities鈥�,
The Journal of Physical Chemistry A, 126(40), 7051-7069 (2022).
Article DOI:

C Allen and AP Bart贸k,
鈥淥ptimal data generation for machine learned interatomic potentials鈥�,
Machine Learning: Science and Technology, 3(4), 045031 (2022).
Article DOI:

I Ismail, C Robertson and S Habershon,
鈥淪uccesses and challenges in using machine-learned activation energies in kinetic simulations鈥�,
The Journal of Chemical Physics, 157(1), 014109 (2022).
Article DOI:

2021

GA Marchant, CD Woodgate, CE Patrick and JB Staunton,
鈥淎b initio calculations of the phase behavior and subsequent magnetostriction of within the disordered local moment picture鈥�,
Physical Review B, 103(9), 094414 (2021).
Article DOI:

KE Blow, D Quigley and GC Sosso,
鈥淭he seven deadly sins: When computing crystal nucleation rates, the devil is in the details鈥�,
The Journal of Chemical Physics, 155(4), 040901 (2021).
Article DOI: