School of Chemistry

2024

Emergency and non-emergency routes to cancer diagnoses in 2020 and 2021: A Population-based study of 154,863 patients

Purdie, C., Clark, G. R. C., Cameron, D. A., Petty, R., Mariappan, P., Graham, J., Burton, K. A. & Morrison, D. S., 1 Dec 2024, In: Journal of Cancer Policy. 42, p. 100502

Research output: Contribution to journal › Article › peer-review

Open Access

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Sequential replacement of PSD95 subunits in postsynaptic supercomplexes is slowest in the cortex

Morris, K., Bulovaite, E., Kaizuka, T., Schnorrenberg, S., Adams, C. T., Komiyama, N., Mendive-Tapia, L., Grant, S. G. & Horrocks, M. H., 21 Nov 2024, In: eLIFE. 13

Research output: Contribution to journal › Article › peer-review

Open Access

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Synthesis of Na₃WH₉ and Na₃ReH₈ Ternary Hydrides at High Pressures

Marqueño, T., Osmond, I., Kuzovnikov, M. A., Shuttleworth, H. A., Gallego-Parra, S., Gregoryanz, E., Hermann, A., Howie, R. T. & Peña-Alvarez, M., 11 Nov 2024, In: Inorganic Chemistry. 63, 45, p. 21734-21741 8 p.

Research output: Contribution to journal › Article › peer-review

Open Access

Understanding solid nitrogen through molecular dynamics simulations with a machine-learning potential

Kirsz, M., Pruteanu, C. G., Cooke, P. I. C. & Ackland, G. J., 5 Nov 2024, In: Physical Review B. 110, 18, p. 1-14 14 p., 184107.

Research output: Contribution to journal › Article › peer-review

Open Access

Learning binding affinities via fine-tuning of protein and ligand language models

Gorantla, R., Gema, A. P., Yang, I. X., Serrano-Morrás, Á., Suutari, B., Jiménez, J. J. & Mey, A. S. J. S., 1 Nov 2024, bioRxiv.

Research output: Working paper › Preprint

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Simple Parameters and Data Processing for Better Signal-to-Noise and Temporal Resolution in In Situ 1D NMR Reaction Monitoring

Flook, A. & Lloyd-Jones, G. C., 1 Nov 2024, (E-pub ahead of print) In: Journal of Organic Chemistry. 89, 22, p. 16586-16593

Research output: Contribution to journal › Article › peer-review

Open Access

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Magnetocaloric effect in a high-spin ferromagnetic molecular cluster

Agapaki, E., Charkiolakis, E. K., Nichol, G. S., Gracia, D., Evangelisti, M. & Brechin, E. K., 31 Oct 2024, (E-pub ahead of print) In: Frontiers in chemistry. 12

Research output: Contribution to journal › Article › peer-review

Open Access

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Repurposing a Fully Reducing Polyketide Synthase toward 2-Methyl Guerbet-like Lipids

Herrera, M. A., Mccolm, S., Craigie, L-M., Simpson, J., Brown, F., Clarke, D. J., Carr, R. & Campopiano, D. J., 31 Oct 2024, (E-pub ahead of print) In: ACS Catalysis. p. 16834-16842

Research output: Contribution to journal › Article › peer-review

Open Access

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Experimental and simulation study of reverse micelles formed by aerosol-OT and water in non-polar solvents

Mat'usová, A., Moody, G., Dowding, P. J., Eastoe, J. & Camp, P. J., 29 Oct 2024, (E-pub ahead of print) In: Physical Chemistry Chemical Physics.

Research output: Contribution to journal › Article › peer-review

Open Access

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Label-Free SERS Sensors for Real-Time Monitoring of Tyrosine Phosphorylation

Geddis, A., Mendive-Tapia, L., Sujantho, A., Liu, E., Mcaughtrie, S., Goodwin, R., Vendrell, M. & Campbell, C. J., 29 Oct 2024, (E-pub ahead of print) In: Analytical Chemistry.

Research output: Contribution to journal › Article › peer-review

Open Access

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Comparison of Methodologies for Absolute Binding Free Energy Calculations of Ligands to Intrinsically Disordered Proteins

Papadourakis, M., Cournia, Z., Mey, A. S. J. S. & Michel, J., 28 Oct 2024, (E-pub ahead of print) In: Journal of Chemical Theory and Computation.

Research output: Contribution to journal › Article › peer-review

Open Access

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Early Intervention in Patients With Asymptomatic Severe Aortic Stenosis and Myocardial Fibrosis: The EVOLVED Randomized Clinical Trial

EVOLVED investigators, Loganath, K., Craig, N. J., Everett, R. J., Bing, R., Tsampasian, V., Molek, P., Botezatu, S., Aslam, S., Lewis, S., Graham, C., White, A. C., Macgillivray, T., Tuck, C. E., Rayson, P., Cranley, D., Irvine, S., Armstrong, R., Milne, L., Chin, C. W. L., & 27 othersHillis, G. S., Fairbairn, T., Greenwood, J. P., Steeds, R., Leslie, S. J., Lang, C. C., Bucciarelli-Ducci, C., Joshi, N. V., Kunadian, V., Vassiliou, V. S., Dungu, J. N., Hothi, S. S., Boon, N., Prasad, S. K., Keenan, N. G., Dawson, D., Treibel, T. A., Motwani, M., Miller, C. A., Mills, N. L., Rajani, R., Ripley, D. P., McCann, G. P., Prendergast, B., Singh, A., Newby, D. E. & Dweck, M. R., 28 Oct 2024, In: Journal of the American Medical Association.

Research output: Contribution to journal › Article › peer-review

Open Access

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Hidden Boron Catalysis: A Cautionary Tale on TMEDA Inhibition

Macleod, J., Bage, A. D., Meyer, L. M. & Thomas, S. P., 28 Oct 2024, (E-pub ahead of print) In: Organic letters. 26, 44, p. 9564-9567 4 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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Direct C–H functionalisation of azoles via Minisci reactions

Lee, A-L., Mooney, D. T. & Mckee, H., 25 Oct 2024, (E-pub ahead of print) In: Organic & Biomolecular chemistry.

Research output: Contribution to journal › Article › peer-review

Open Access

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Installation of an organocatalyst into a protein scaffold creates an artificial Stetterase

MacAulay, A., Klemencic, E., Brewster, R. C., Ünal, S. M., Notari, E., Wood, C. W., Jarvis, A. G. & Campopiano, D. J., 25 Oct 2024, (E-pub ahead of print) In: Chemical Communications. 60, 93, p. 13746-13749

Research output: Contribution to journal › Article › peer-review

Open Access

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Light-Mediated Direct Decarboxylative Giese Aroylations without a Photocatalyst

Kitcatt, D. M., Pogacar, E., Mi, L., Nicolle, S. & Lee, A-L., 22 Oct 2024, (E-pub ahead of print) In: The Journal of Organic Chemistry (JOC). 89, 21, p. 16055-16059

Research output: Contribution to journal › Article › peer-review

Open Access

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The CF3TMS adduct of anthraquinone as a monomer for making polymers with potential as separation membranes

Wu, K. J., Tobin, J. M., Ji, A., Shi, Y., Ye, C., Nichol, G. S., Fuoco, A., Longo, M., Jansen, J. C. & Mckeown, N. B., 21 Oct 2024, (E-pub ahead of print) In: Polymer Chemistry. 15, 42, p. 4312-4318

Research output: Contribution to journal › Article › peer-review

Open Access

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Kinetics and Mechanism of PPh3 /Ni-Catalyzed, Zn-Mediated, Aryl Chloride Homocoupling: Antagonistic Effects of ZnCl2/Cl–

Fohn, N. A., Gao, Y., Sproules, S., Nichol, G. S., Brennan, C. M., Robinson, A. J. & Lloyd-Jones, G. C., 18 Oct 2024, (E-pub ahead of print) In: Journal of the American Chemical Society.

Research output: Contribution to journal › Article › peer-review

Open Access

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Modeling realistic clay systems with ClayCode

Pollak, H., Degiacomi, M. T. & Erastova, V., 15 Oct 2024, In: Journal of Chemical Theory and Computation. 20, 21, p. 9606-9617 12 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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A Delocalized Mixed-Valence Dinuclear Ytterbium Complex That Displays Intervalence Charge Transfer

Obey, T. J. N., Singh, M. K., Canaj, A. B., Nichol, G. S., Brechin, E. K. & Love, J. B., 14 Oct 2024, (E-pub ahead of print) In: Journal of the American Chemical Society. 146, 42, p. 28658-28662 5 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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Post-16 students’ experience of practical science during the COVID-19 pandemic and the impact on students’ self-efficacy in practical work

Cramman, H., Arenas, B., Awais, R., Balaban, C., Cropper, C., Dennis, F., Finch, K., Gray, H., Hall, A., Kitchen, G., Norman, K., O’driscoll, L., Petts, P., Petri, S., Robson, J., Rosenburgh, A., Shields, L., Swift, G. P. & Vaughan, H., 8 Oct 2024, (E-pub ahead of print) In: Enhancing Teaching and Learning in Higher Education. 2, p. 39-69

Research output: Contribution to journal › Article › peer-review

Open Access

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Ca²⁺-dependent lipid preferences shape synaptotagmin-1 C2A and C2B dynamics: Insights from experiments and simulations

Bender, J., Kundlacz, T., Rudden, L. S. P., Frick, M., Bieber, J., Degiacomi, M. T. & Schmidt, C., 3 Oct 2024, In: Structure. 32, 10, p. 1691-1704 14 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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Current trends in electrochemical approaches for liver biomarker detection: a mini-review

Yaman, D., Jimenez, M., Ferreira Gonzalez, S. & Corrigan, D., 1 Oct 2024, (E-pub ahead of print) In: Analyst. 149, 21, p. 5156-5164

Research output: Contribution to journal › Review article › peer-review

Open Access

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Mitochondrial Dysfunction as a Potential Mechanism Mediating Cardiac Comorbidities in Parkinson's Disease

Salis Torres, A., Lee, J-E., Caporali, A., Semple, R. K., Horrocks, M. H. & MacRae, V. E., Oct 2024, In: International Journal of Molecular Sciences. 25, 20, p. 1-30 30 p., 10973.

Research output: Contribution to journal › Review article › peer-review

Open Access

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High-Performance H₂S Sensors to Detect SF₆ Leakage

Zhao, X., Jiang, S., Zhang, Z., Yan, X., Xu, Z., Hu, H., Zhu, Y., Attfield, J. P. & Yang, M., 30 Sept 2024, (E-pub ahead of print) In: ACS Sensors. 9, 10, p. 5512-5519 8 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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Structural phase transition in NH₄F under extreme pressure conditions

Ranieri, U., Bellin, C., Conway, L. J., Gaal, R., Loveday, J. S., Hermann, A., Shukla, A. & Bove, L. E., 30 Sept 2024, In: Communications Chemistry. 7, 1, p. 1-8 8 p., 220.

Research output: Contribution to journal › Article › peer-review

Open Access

Phase transition kinetics of superionic H₂O ice phases revealed by Megahertz X-ray free-electron laser-heating experiments

Husband, R. J., Liermann, H. P., McHardy, J. D., McWilliams, R. S., Goncharov, A. F., Prakapenka, V. B., Edmund, E., Chariton, S., Konôpková, Z., Strohm, C., Sanchez-Valle, C., Frost, M., Andriambariarijaona, L., Appel, K., Baehtz, C., Ball, O. B., Briggs, R., Buchen, J., Cerantola, V., Choi, J., & 20 othersColeman, A. L., Cynn, H., Dwivedi, A., Graafsma, H., Hwang, H., Koemets, E., Laurus, T., Lee, Y., Li, X., Marquardt, H., Mondal, A., Nakatsutsumi, M., Ninet, S., Pace, E., Pepin, C., Prescher, C., Stern, S., Sztuk-Dambietz, J., Zastrau, U. & McMahon, M. I., 23 Sept 2024, In: Nature Communications. 15, 1, p. 1-13 13 p., 8256.

Research output: Contribution to journal › Article › peer-review

Open Access

Polytypism of incommensurately modulated structures of crystalline bromine upon molecular dissociation under high pressure

Yin, Y., Aslandukov, A., Bykov, M., Laniel, D., Aslandukova, A., Pakhomova, A., Fedotenko, T., Zhou, W., Akbar, F. I., Hanfland, M., Glazyrin, K., Giacobbe, C., Bright, E. L., Garbarino, G., Jia, Z., Dubrovinskaia, N. & Dubrovinsky, L., 23 Sept 2024, In: Physical Review B. 110, 10, p. 1-20 20 p., 104111.

Research output: Contribution to journal › Article › peer-review

Open Access

Measurement bias in self-heating x-ray free electron laser experiments from diffraction studies of phase transformation in titanium

Ball, OB., Husband, RJ., McHardy, JD., McMahon, MI., Strohm, C., Konôpková, Z., Appel, K., Cerantola, V., Coleman, AL., Cynn, H., Dwivedi, A., Goncharov, AF., Graafsma, H., Huston, LQ., Hwang, H., Kaa, J., Kim, JY., Koemets, E., Laurus, T., Li, X., & 18 othersMarquardt, H., Méndez, ASJ., Merkel, S., Mondal, A., Morard, G., Prakapenka, VB., Prescher, C., Preston, TR., Speziale, S., Stern, S., Sturtevant, BT., Sztuk-Dambietz, J., Velisavljevic, N., Yoo, CS., Zastrau, U., Jenei, Z., Liermann, HP. & McWilliams, RS., 21 Sept 2024, In: Journal of applied physics. 136, 11, p. 1-12 12 p., 115902.

Research output: Contribution to journal › Article › peer-review

Open Access

Ligand effects on gas adsorption in nanoporous phthalocyanine crystals

Stamos, N-A., Mcmonagle, C. J., Turner, G. F., Allan, D. R., Warren, M. R., Warren, A. J., Mckeown, N. B. & Moggach, S. A., 20 Sept 2024, (E-pub ahead of print) In: Chemical Communications.

Research output: Contribution to journal › Article › peer-review

Open Access

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Use of a confocal optical device for centring a diamond anvil cell in single-crystal X-ray diffraction experiments

Hu, C., Wilson, C. J. G., Scully, D. M., Stuerzer, T. & Parsons, S., 20 Sept 2024, (E-pub ahead of print) In: Journal of Applied Crystallography. 57, 5

Research output: Contribution to journal › Article › peer-review

Open Access

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Oligomerization-driven avidity correlates with SARS-CoV-2 cellular binding and inhibition

Asor, R., Olerinyova, A., Burnap, S. A., Kushwah, M. S., Soltermann, F., Rudden, L. S. P., Hensen, M., Vasiljevic, S., Brun, J., Hill, M., Chang, L., Dejnirattisai, W., Supasa, P., Mongkolsapaya, J., Zhou, D., Stuart, D. I., Screaton, G. R., Degiacomi, M. T., Zitzmann, N., Benesch, J. L. P., & 2 othersStruwe, W. B. & Kukura, P., 19 Sept 2024, In: Proceedings of the National Academy of Sciences of the United States of America. 121, 40, p. 1-10 10 p., e2403260121.

Research output: Contribution to journal › Article › peer-review

Open Access

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Polymorphism of pyrene on compression to 35 GPa in a diamond anvil cell

Zhou, W., Yin, Y., Laniel, D., Aslandukov, A., Bykova, E., Pakhomova, A., Hanfland, M., Poreba, T., Mezouar, M., Dubrovinsky, L. & Dubrovinskaia, N., 17 Sept 2024, In: Communications Chemistry. 7, 1, p. 1-12 12 p., 209.

Research output: Contribution to journal › Article › peer-review

Open Access

Controlled and sequential single-electron reduction of the uranyl dication

Obey, T. J. N., Nichol, G. S. & Love, J. B., 16 Sept 2024, (E-pub ahead of print) In: Dalton Transactions. 53, 39, p. 16229-16240

Research output: Contribution to journal › Article › peer-review

Open Access

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A Dual‐Purpose Non‐Canonical Amino Acid for the Expanded Genetic Code: Combining Metal‐Binding and Click Chemistry

Day, G. J., Zaytsev, A. V., Brewster, R. C., Kozhevnikov, V. N. & Jarvis, A. G., 13 Sept 2024, (E-pub ahead of print) In: Angewandte Chemie International Edition.

Research output: Contribution to journal › Article › peer-review

Open Access

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Impacts of hydrogen on tropospheric ozone and methane and their modulation by atmospheric NOx

Bryant, H. N., Stevenson, D. S., Heal, M. R. & Abraham, N. L., 11 Sept 2024, In: Frontiers in Energy Research. 12

Research output: Contribution to journal › Article › peer-review

Open Access

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The impact of emissions controls on atmospheric nitrogen inputs to Chinese river basins highlights the urgency of ammonia abatement

Feng, S., Wang, M., Heal, M. R., Liu, X., Liu, X., Zhao, Y., Strokal, M., Kroeze, C., Zhang, F. & Xu, W., 11 Sept 2024, In: Science Advances. 10, 37, 12 p., eadp2558.

Research output: Contribution to journal › Article › peer-review

Open Access

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Automated Adaptive Absolute Binding Free Energy Calculations

Clark, F., Robb, G. R., Cole, D. J. & Michel, J., 10 Sept 2024, (E-pub ahead of print) In: Journal of Chemical Theory and Computation.

Research output: Contribution to journal › Article › peer-review

Open Access

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Molecularly rigid porous polyamine host enhances barium titanate catalysed H2O2 generation

Karunakaran, A., Bowen, C. R., Dunn, S., Pham, T-P. T., Folli, A., Fletcher, P. J., Carta, M., Mckeown, N. B. & Marken, F., 2 Sept 2024, (E-pub ahead of print) In: New journal of chemistry.

Research output: Contribution to journal › Article › peer-review

Open Access

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Interfacial Engineering of Polymer Membranes with Intrinsic Microporosity for Dendrite‐Free Zinc Metal Batteries

Tan, R., He, H., Wang, A., Wong, T., Yang, Y., Iguodala, S., Ye, C., Liu, D., Fan, Z., Furedi, M., He, G., Guldin, S., Brett, D. J. L., Mckeown, N. B. & Song, Q., 28 Aug 2024, (E-pub ahead of print) In: Angewandte Chemie.

Research output: Contribution to journal › Article › peer-review

Open Access

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Dynamics of magnetization growth and relaxation in ferrofluids

Subbotin, I. M., Ivanov, A. O. & Camp, P. J., 27 Aug 2024, (E-pub ahead of print) In: Physical Review E. 110, 2

Research output: Contribution to journal › Article › peer-review

Open Access

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Triptycene-like naphthopleiadene as a readily accessible scaffold for supramolecular and materials chemistry

Amin, M. K., Ye, C., Pang, S., Liu, Y., Taylor, D., Nichol, G. S. & McKeown, N. B., 27 Aug 2024, (E-pub ahead of print) In: Chemical Science.

Research output: Contribution to journal › Article › peer-review

Open Access

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Digital skills in chemical education

McCluskey, A. R., Rivera, M. & Mey, A. S. J. S., 23 Aug 2024, (E-pub ahead of print) In: Nature Chemistry . 16, 9, p. 1383-1384 2 p.

Research output: Contribution to journal › Comment/debate › peer-review

Open Access

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Nitrogen-Doped Indium Oxide Electrochemical Sensor for Stable and Selective NO₂ Detection

Mo, X., Zhu, C., Zhang, Z., Yan, X., Han, C., Li, J., Attfield, J. P. & Yang, M., 19 Aug 2024, (E-pub ahead of print) In: Advanced Materials.

Research output: Contribution to journal › Article › peer-review

Open Access

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Genome-wide association reveals a locus in neuregulin 3 associated with gabapentin efficacy in women with chronic pelvic pain

Mackenzie, S. C., Rahmioglu, N., Romaniuk, L., Collins, F., Coxon, L., Whalley, H. C., Vincent, K., Zondervan, K. T., Horne, A. W. & Whitaker, L. H. R., 16 Aug 2024, In: iScience. 27, 8, p. 110370 110370.

Research output: Contribution to journal › Article › peer-review

Open Access

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Electronic and vibrational spectroscopy of benzonitrile cation for astrochemical consideration

Daly, F. C., Douglas-Walker, T. E., Palotás, J., Anstöter, C. S., Zheng, A. & Campbell, E. K., 15 Aug 2024, (E-pub ahead of print) In: Journal of Chemical Physics. 161, 7, 074305.

Research output: Contribution to journal › Article › peer-review

Open Access

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Photocatalytic conversion of lignin into aromatic monomers with adsorbents of radical species from water dissociation

Shao, S., Wang, K., Zhang, Y., Love, J. B., Yue, Z., Li, W., Huang, L., Wang, Y., Yao, X., Chang, T. & Fan, X., 15 Aug 2024, In: Chem Catalysis. 4, 8, 101066.

Research output: Contribution to journal › Article › peer-review

Open Access

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