Research output
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Search results
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2026
Atmospheric Stabilization Weakened Proto-Low-Level Jet Over the Indian Ocean During the Eocene Hothouse
Kad, P., Steinig, S., de Boer, A., Chan, W., Hutchinson, D., Ha, K., Thirumalai, K., J. Lunt, D., Niezgodzki, I., Parekh, A. & Saini, H., 1 Jan 2026, In: Paleoceanography and Paleoclimatology. 41, 1, 18 p., e2025PA005244.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
Electric fields enhance Diels–Alderase catalysis in Abyssomicin C biosynthesis
Recabarren, R., Johns, S. T., Bunzel, A. A., Vöhringer-Martinez, E. & Van der Kamp, M. W., 6 Jan 2026, (E-pub ahead of print) In: Chemical Communications. 5 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
Forest-Chat: Adapting Vision-Language Agents for Interactive Forest Change Analysis
Brock, J. A., Zhang, C. & Anantrasirichai, P., 1 May 2026, In: Ecological Informatics. 95, 18 p., 103741.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
Investigating creep damage initiation at the mesoscale using high-resolution electron microscopy, crystal plasticity modelling, and a classification algorithm
Ashraf, F., Grilli, N., Liu, C., Salvini, M., Davies, C. M., Truman, C. E., Mostafavi, M. & Knowles, D., 1 Mar 2026, In: International Journal of Plasticity. 198, 27 p., 104627.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
Lattice vacancy migration barriers in Fe-Ni alloys, and an indication as to why Ni atoms diffuse slowly: A first-principles study
Fisher, A. M., Woodgate, C. D., Zhang, X., Hadjipanayis, G. C., Lewis, L. H. & Staunton, J. B., 17 Mar 2026, In: Physical Review Materials. 10, 3, 14 p., 034410.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
Modelisation Numerique De La Remise En Suspension D’aerosols A L’echelle D’une Particule
Translated title of the contribution :Numerical Modelling of Aerosol Resuspension at the Single-Particle Scale Research output: Contribution to conference › Conference Paper
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Monooxygenase Activity of Indoleamine 2,3-Dioxygenase
Lubis, A. B., Bailey, A. J., Hanževački, M., Williams, C., Jesani, M., González-Sánchez, L., Arthur, C. J., Wilson, H. C., Gallio, A. E., Moody, P. C. E., Crump, M. P., Mulholland, A. J., Orville, A. M., Clayden, J. & Raven, E. L., 18 Feb 2026, In: Journal of the American Chemical Society. 148, 6, p. 6178-6187 10 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
Optimal parallelisation strategies for flat histogram Monte Carlo sampling
Naguszewski, H. J., Woodgate, C. D. & Quigley, D., 21 Mar 2026, (E-pub ahead of print) In: Computer Physics Communications. 324, 110125.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
Range-Based Problem with Varying Design Point for Transonic Aerodynamic Wing Optimization
Poole, D. J., Allen, C. B. & Rendall, T. C. S., 9 Mar 2026, (Accepted/In press) In: Journal of Aircraft.Research output: Contribution to journal › Article (Academic Journal) › peer-review
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Shielding Design for IECF Devices: Ensuring Safety Through Material Analysis
Martin, E., Scott, T. B. & Bakr, M. A., 16 Mar 2026, In: Frontiers in Nuclear Engineering. 5, 18 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
Simulating enzyme catalysis with electrostatically embedded machine learning potentials
Gradisteanu, V., Chan, E. W., Hedges, L. O., Malagarriga, M., David, R., de la Puente, M., Laage, D., Tuñon, I., Van der Kamp, M. W. & Zinovjev, K., 10 Mar 2026, (E-pub ahead of print) In: Chemical Science. 15 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
Tailoring microstructures with mild magnetic-field processing: A case study of CuNiFe alloys
Zhang, X., Woodgate, C. D., Hadjipanayis, G. C., Staunton, J. B. & Lewis, L. H., 1 Apr 2026, In: Acta Materialia. 307, 11 p., 121965.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
The impact of Arctic sea-ice loss on winter weather in the British Isles
Hay, S., Blockley, E., Catto, J., Hewitt, H., Lo, Y. T. E., Screen, J. A., Smith, D. & Yu, H., 1 Jan 2026, In: Quarterly Journal of the Royal Meteorological Society. 152, 774, 26 p., e70012.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access1 Citation (Scopus) -
Understanding microstructure-sensitive deformation mechanisms in AMed IN738LC superalloy via in-situ EBSD-DIC
Chen, Y., Guo, Z., Hu, D., Peng, G., Grilli, N., Ou, Y., Chang, H., Wang, W., Huang, D., Yan, X., Zhang, Y. W., Yang, R., Zhai, Z., Yan, W. & Xu, Y., 1 Feb 2026, In: Materials & Design. 262, 25 p., 115516.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
2025
Aerosol Resuspension under Realistic Flows: integrating Near-Surface Physics into a Lagrangian CFD Model
Duthou, N. A. & Gambaruto, A. M., 29 Oct 2025. 1 p.Research output: Contribution to conference › Conference Abstract
Open AccessFile24 Downloads (Pure) -
A high throughput virtual screening approach for identifying new thermally activated delayed fluorescence-based emitters
Thapa, K., Jones, J. I. & Ratcliff, L. E., 7 Oct 2025, In: Journal of Materials Chemistry C. 13, 37, p. 19212-19225 14 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access1 Citation (Scopus) -
AI.zymes: A Modular Platform for Evolutionary Enzyme Design
Merlicek, L. P., Neumann, J., Lear, A., Degiorgi, V., de Waal, M. M., Cotet, T.-S., Mulholland, A. J. & Bunzel, H. A., 25 Apr 2025, In: Angewandte Chemie - International Edition. 64, 27, 7 p., e202507031.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access17 Citations (Scopus) -
All Roads Lead to Carbinolamine: QM/MM Study of Enzymatic C–N Bond Cleavage in Anaerobic Glycyl Radical Enzyme Choline Trimethylamine-Lyase (CutC)
Hanzevacki, M., Güven, J. J., Hinchliffe, P., Shaw, J., Mey, A. S. J. S., Fey, N., Spencer, J. & Mulholland, A. J., 18 Sept 2025, In: The Journal of Physical Chemistry B. 129, 37, p. 9322-9332 11 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access1 Citation (Scopus) -
A new exceptionally preserved phosphatocopid crustacean from the Furongian of Laurentia and a synthesis of Cambrian phosphatocopid distribution patterns
Reynolds, R. W., Wong Hearing, T. W., Williams, M., Harvey, T., Yanagihara, A., Murdock, D., Repetski, J., Loch, J., Lunt, D. J. & Gostling, N. J., 1 Sept 2025, In: Journal of Paleontology. 99, 5, p. 1076-1089 14 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
A protocol for using human genetic data to identify circulating protein level changes that are the causal consequence of cancer processes.
Hobson, L. M., Martin, R. M., Smith Byrne, K., Davey Smith, G., Hemani, G., Gilbody, J. H., Yarmolinsky, J., Bailey, S., Goudswaard, L. J. & Haycock, P. C., 5 Dec 2025, In: PLOS ONE. 20, 12, 14 p., e0312970.Research output: Contribution to journal › Protocol
Open Access -
A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats
Casalino, L., Ramos Guzman, C. A., Amaro, R. E., Simmerling, C., Lodola, A., Mulholland, A. J., Świderek, K. & Moliner, V., 3 Apr 2025, In: The Journal of Physical Chemistry Letters. 16, 13, p. 3249-3263 15 p.Research output: Contribution to journal › Review article (Academic Journal) › peer-review
Open Access4 Citations (Scopus) -
A structural mean modeling Mendelian randomization approach to investigate the lifecourse effect of adiposity: applied and methodological considerations
Power, G. M., Palmer, T. M., Warrington, N. M., Heron, J. E., Richardson, T. G., Didelez, V., Tilling, K. M., Davey Smith, G. & Sanderson, E. C. M., 17 Feb 2025, (E-pub ahead of print) In: American Journal of Epidemiology. 195, 1, p. 21-31 11 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access1 Citation (Scopus) -
BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques
Naguszewski, H. J., Pártay, L. B., Quigley, D. & Woodgate, C. D., 4 Dec 2025, In: Journal of Open Source Software. 10, 16, 9 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
BVI-AOM: A New Training Dataset for Deep Video Compression Optimization
Nawala, J. T., Jiang, Y., Zhang, F., Zhu, X., Sole, J. & Bull, D. R., 27 Jan 2025, 2024 IEEE International Conference on Visual Communications and Image Processing. Institute of Electrical and Electronics Engineers (IEEE), 5 p. (IEEE Visual Communications and Image Processing (VCIP)).Research output: Chapter in Book/Report/Conference proceeding › Conference Contribution (Conference Proceeding)
Open AccessFile4 Citations (Scopus)23 Downloads (Pure) -
CAT-Posterior Mean Site Frequencies improves phylogenetic modeling under Maximum Likelihood and resolves Tardigrada as the sister of Arthropoda plus Onychophora
Giacomelli, M., Vecchi, M., Guidetti, R., Rebecchi, L., Donoghue, P. C. J., Lozano-Fernandez, J. & Pisani, D., 1 Jan 2025, In: Genome Biology and Evolution. 17, 1, 14 p., evae273.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access4 Citations (Scopus) -
Climate drivers and palaeobiogeography of lagerpetids and early pterosaurs
Foffa, D., Dunne, E. M., Chiarenza, A. A., Wynd, B. M., Farnsworth, A., Lunt, D. J., Valdes, P. J., Nesbitt, S. J., Kligman, B. T., Marsh, A. D., Parker, W. G., Butler, R. J., Fraser, N. C., Brusatte, S. L. & Barrett, P. M., 18 Jun 2025, (E-pub ahead of print) In: Nature Ecology and Evolution. 9, 8, p. 1359-1372 23 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access1 Citation (Scopus) -
Criteria for Effective High-Order Meshes in Discontinuous Galerkin CFD
Zavalan, L., Wales, C. J. A., Jones, D. P. & Gaitonde, A. L., 29 Jul 2025, AIAA AVIATION FORUM AND ASCEND 2025. American Institute of Aeronautics and Astronautics Inc. (AIAA), (AIAA Aviation Forum and ASCEND, 2025).Research output: Chapter in Book/Report/Conference proceeding › Conference Contribution (Conference Proceeding)
Open AccessFile51 Downloads (Pure) -
Crystal plasticity model for cyclic hardening-softening of 316L steel produced by laser-powder bed fusion including the role of sub-grain structures
Pelegatti, M., Salvati, E. & Grilli, N., 1 Nov 2025, In: Materials Science and Engineering: A. 946, 19 p., 149083.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access1 Citation (Scopus) -
Design and Analysis of a Passively-Actuated Gust Load Alleviation Spoiler
Wheatcroft, E. D., Groh, R., Pirrera, A. & Schenk, M., 9 Sept 2025.Research output: Contribution to conference › Conference Abstract
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Designing stepped wedge trials to evaluate physical activity interventions in schools: methodological considerations
Salway, R. E., House, D. R., Kent-Saisch, S. A., Walker, R., Collison, L. G., Porter, A., Lubans, D., Beets, M., de Vocht , F. & Jago, R., 25 Feb 2025, In: International Journal of Behavioral Nutrition and Physical Activity. 22, 1, 15 p., 22.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
Development of a Many-Core Framework for a Finite-Volume Compressible RANS Code with a Fortran-OpenCL Interface
Allen, C. B. & Kedward, L. J., 16 Jul 2025, AIAA AVIATION FORUM AND ASCEND 2025. American Institute of Aeronautics and Astronautics Inc. (AIAA), 3432Research output: Chapter in Book/Report/Conference proceeding › Conference Contribution (Conference Proceeding)
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Double crossed? Structural and computational studies of an unusually crosslinked haem in Methylococcus capsulatus cytochrome P460
Pfalzgraf, H., Gopalakrishna Rao, A., Sen, K., Adams, H., Edwards, M., Lu, Y., Yong, C., Jaho, S., Tosha, T., Sugimoto, H., Horrell, S., Beilsten-Edmands, J., L. Owen, R., Andrew, C. R., A. R. Worrall, J., Tews, I., Mulholland, A. J., Hough, M. A. & Keal, T., 21 Sept 2025, In: Chemical Science. 16, 35, p. 16266-16283 18 p., 16266.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
Emergent B2 chemical orderings in the AlTiVNb and AlTiCrMo refractory high-entropy superalloys studied via first-principles theory and atomistic modelling
Woodgate, C. D., Naguszewski, H. J., Redka, D., Minár, J., Quigley, D. & Staunton, J. B., 12 Aug 2025, In: JPhys Materials. 8, 4, 22 p., 045002.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile9 Downloads (Pure) -
Evaluating Compositional Generalisation in VLMs and Diffusion Models
Pearson, B. A., Boulbarss, B., Wray, M. & Lewis, M., 31 Jul 2025, (Accepted/In press). 11 p.Research output: Contribution to conference › Conference Paper › peer-review
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Evolution of Multicellularity Genes in Cyanobacteria in the Lead Up to the Great Oxidation Event
Boden, J., Nieves-Morion, M., Nurnberg, D., Arevalo, S., Flores, E. & Sanchez-Baracaldo, P., 27 Nov 2025, In: Communications Biology. 8, 15 p., 1721 .Research output: Contribution to journal › Article (Academic Journal) › peer-review
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Exploring pleiotropy in Mendelian randomisation analyses: What are genetic variants associated with “cigarette smoking initiation” really capturing?
Reed, Z. E., Wootton, R. E., Khouja, J. N., Richardson, T. G., Sanderson, E. C. M., Davey Smith, G. & Munafo, M. R., 1 Feb 2025, In: Genetic Epidemiology. 49, 1, 15 p., e22583.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access9 Citations (Scopus) -
Exploring the role of circulating proteins in multiple myeloma risk: a Mendelian randomization study
Lee, M., Burley, K. L., Hazelwood, E., Moore, S., Lewis, S. J. & Goudswaard, L. J., 30 Jan 2025, In: Scientific Reports. 15, 1, 11 p., 3752.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
Fe-O coordination environment in Hedenbergite (FeCaSi 2O 6+x) glass
Drewitt, J. W. E., Barnes, A. C. & Brooker, R. A., 20 Nov 2025, In: Chemical Geology. 696, 19 p., 123094.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
Flow of a viscoplastic fluid around a particle
Taylor - West, J. J. & Hogg, A. J., 10 Dec 2025, In: Journal of Fluid Mechanics. 1024, 23 p., A25.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access1 Citation (Scopus) -
Forecast attribution reveals enhanced heat mortality from climate change in British Columbia heatwave
Shapland, C. Y., Lo, Y. T. E., Leach, N., Lavigne, É., Tilling, K. M. & Mitchell, D. M., 19 Nov 2025, In: Science Advances. 11, 47, p. eadw8268 10 p., e1013589.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access1 Citation (Scopus) -
From process to property: multi-physics modeling of dislocation dynamics and microscale damage in metal additive manufacturing
Hu, D., Grilli, N. & Yan, W., 1 Apr 2025, In: Computational Mechanics. 75, 4, p. 1241-1261 21 p., 104150.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access10 Citations (Scopus) -
Global climate model comparisons of niche evolution in turritelline gastropods across the Cretaceous–Paleogene mass extinction
Goodman, A. M., Anderson, B. M., Allmon, W. D., Crowley, K. D., Farnsworth, A., Hopkins, M. J., Lunt, D. J. & Myers, C. E., 28 Aug 2025, (E-pub ahead of print) In: Paleobiology. 51, 3, p. 452-474 23 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access1 Citation (Scopus) -
Gust Load Alleviation Performance of a Passively-Actuated Spoiler: An Aircraft-Scale Aeroelastic Study
Wheatcroft, E., Groh, R., Pirrera, A., Schenk, M. & Castrichini, A., 18 Dec 2025, (E-pub ahead of print) In: The Aeronautical Journal. p. 1-22 22 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
Higher order simulations of the XRF1 using CODA
Wales, C. J. A., Zavalan, L., Jones, D. P. & Gaitonde, A. L., 16 Jul 2025, AIAA AVIATION FORUM AND ASCEND, 2025. American Institute of Aeronautics and Astronautics Inc. (AIAA), (AIAA Aviation Forum and ASCEND, 2025).Research output: Chapter in Book/Report/Conference proceeding › Conference Contribution (Conference Proceeding)
Open AccessFile39 Downloads (Pure) -
Holstein-Friesian re-identification using multiple cameras and self-supervision on a working farm
Yu, P., Burghardt, T., Dowsey, A. & Campbell, N. W., 12 Jun 2025, (E-pub ahead of print) In: Computers and Electronics in Agriculture. 237, B, 26 p., 110568.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access4 Citations (Scopus) -
How a toxic pollutant avoids photodegradation – relaxation pathways of UV-excited 2,4-dinitrophenol in aqueous solution
Greene, H. J. M., Ghosh, D., Sazanovich, I. V., Phelps, R. A., Mackintosh, B., Curchod, B. F. E. & Orr-Ewing, A. J., 12 Aug 2025, In: Proceedings of the National Academy of Sciences of the United States of America. 122, 32, 9 p., e2504123122.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access1 Citation (Scopus) -
Impact of Model Tuning on Simulated Mid-Pliocene Warming
Ren, X., Valdes, P. J., Lunt, D., Haywood, A. M., Hendy, E. J., Tindall, J. C., Ross, P. I. & Steinig, S., 24 Apr 2025, In: Paleoceanography and Paleoclimatology. 40, 4, 24 p., e2024PA004976.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access1 Citation (Scopus) -
Incorporating soil-structure interaction into simplified numerical models for fragility analysis of RC structures
Blasone, V., Huseynli, S., De Luca, F., Karamitros, D. K., De Risi, R. & Spacone, E., 1 Feb 2025, In: Earthquake Engineering and Structural Dynamics. 54, 2, p. 393-412 20 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access3 Citations (Scopus) -
Influence of Disease-Causing Mutations and Ivacaftor on the Dynamics of the Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) Protein
Veselu, D., Shoemark, D. K. & Van der Kamp, M. W., 17 Dec 2025, (E-pub ahead of print) In: Journal of Computational Biophysics and Chemistry.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile5 Downloads (Pure) -
Insights into the Enhanced Ceftazidime Hydrolysis by Ent385 AmpC β-lactamase from Multiscale Simulations
Lima, A. H. & Van der Kamp, M. W., 4 Jul 2025, In: ACS Catalysis. 15, 13, p. 11739-11748 10 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access