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Optimality guarantees for crystal structure prediction.

Gusev VV, Adamson D, Deligkas A, Antypov D, Collins CM, Krysta P, Potapov I, Darling GR, Dyer MS, Spirakis P, Rosseinsky MJ. Gusev VV, et al. Nature. 2023 Jul;619(7968):68-72. doi: 10.1038/s41586-023-06071-y. Epub 2023 Jul 5. Nature. 2023. PMID: 37407679

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Sponge-Like Behaviour in Isoreticular Cu(Gly-His-X) Peptide-Based Porous Materials.

Martí-Gastaldo C, Warren JE, Briggs ME, Armstrong JA, Thomas KM, Rosseinsky MJ. Martí-Gastaldo C, et al. Chemistry. 2015 Nov 2;21(45):16027-34. doi: 10.1002/chem.201502098. Epub 2015 Sep 25. Chemistry. 2015. PMID: 26406996 Free PMC article.

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A proxy for oxygen storage capacity from high-throughput screening and automated data analysis.

Quayle JJ, Katsoulidis AP, Claridge JB, York APE, Thompsett D, Rosseinsky MJ. Quayle JJ, et al. Chem Sci. 2023 Oct 23;14(44):12621-12636. doi: 10.1039/d3sc03558a. eCollection 2023 Nov 15. Chem Sci. 2023. PMID: 38020362 Free PMC article.

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Navigation through high-dimensional chemical space: discovery of Ba₅Y₁₃[SiO₄]₈O_8.5 and Ba₃Y₂[Si₂O₇]₂.

Gulay NL, Zanella M, Robertson CM, Ritchie D, Sonni M, Wright MA, Newnham JA, Hawkins CJ, Whitworth J, Mali BP, Niu H, Dyer MS, Collins CM, Daniels LM, Claridge JB, Rosseinsky MJ. Gulay NL, et al. Chem Sci. 2024 Sep 12;15(40):16503-18. doi: 10.1039/d4sc04440a. Online ahead of print. Chem Sci. 2024. PMID: 39309081 Free PMC article.

Ba(5)Y(13)[SiO(4)](8)O(8.5) has low thermal conductivity of 1.04(5) W m(-1) K(-1) at room temperature. The two discovered phases provide a rich structural platform for further functional material design. ...

Ba(5)Y(13)[SiO(4)](8)O(8.5) has low thermal conductivity of 1.04(5) W m(-1) K(-1) at room temperature. The two discovered phases prov …

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Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch.

Gibson QD, Zhao T, Daniels LM, Walker HC, Daou R, Hébert S, Zanella M, Dyer MS, Claridge JB, Slater B, Gaultois MW, Corà F, Alaria J, Rosseinsky MJ. Gibson QD, et al. Science. 2021 Aug 27;373(6558):1017-1022. doi: 10.1126/science.abh1619. Epub 2021 Jul 15. Science. 2021. PMID: 34446603

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The effect of Mg location on Co-Mg-Ru/γ-Al2O3 Fischer-Tropsch catalysts.

Gallagher JR, Boldrin P, Combes GB, Ozkaya D, Enache DI, Ellis PR, Kelly G, Claridge JB, Rosseinsky MJ. Gallagher JR, et al. Philos Trans A Math Phys Eng Sci. 2016 Feb 28;374(2061):20150087. doi: 10.1098/rsta.2015.0087. Philos Trans A Math Phys Eng Sci. 2016. PMID: 26755760 Free PMC article.

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Catalytic Response and Stability of Nickel/Alumina for the Hydrogenation of 5-Hydroxymethylfurfural in Water.

Perret N, Grigoropoulos A, Zanella M, Manning TD, Claridge JB, Rosseinsky MJ. Perret N, et al. ChemSusChem. 2016 Mar 8;9(5):521-31. doi: 10.1002/cssc.201501225. Epub 2016 Feb 12. ChemSusChem. 2016. PMID: 26870940

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Stable and ordered amide frameworks synthesised under reversible conditions which facilitate error checking.

Stewart D, Antypov D, Dyer MS, Pitcher MJ, Katsoulidis AP, Chater PA, Blanc F, Rosseinsky MJ. Stewart D, et al. Nat Commun. 2017 Oct 24;8(1):1102. doi: 10.1038/s41467-017-01423-5. Nat Commun. 2017. PMID: 29066848 Free PMC article.

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Proxy-based accelerated discovery of Fischer-Tropsch catalysts.

Boldrin P, Gallagher JR, Combes GB, Enache DI, James D, Ellis PR, Kelly G, Claridge JB, Rosseinsky MJ. Boldrin P, et al. Chem Sci. 2015 Feb 1;6(2):935-944. doi: 10.1039/c4sc02116a. Epub 2014 Oct 1. Chem Sci. 2015. PMID: 29560180 Free PMC article.

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Room Temperature Magnetically Ordered Polar Corundum GaFeO₃ Displaying Magnetoelectric Coupling.

Niu H, Pitcher MJ, Corkett AJ, Ling S, Mandal P, Zanella M, Dawson K, Stamenov P, Batuk D, Abakumov AM, Bull CL, Smith RI, Murray CA, Day SJ, Slater B, Cora F, Claridge JB, Rosseinsky MJ. Niu H, et al. J Am Chem Soc. 2017 Feb 1;139(4):1520-1531. doi: 10.1021/jacs.6b11128. Epub 2017 Jan 23. J Am Chem Soc. 2017. PMID: 28013545

We demonstrate that the polarity and magnetization are coupled in this system with a measured linear magnetoelectric coupling coefficient of 0.057 ps/m. Such coupling is a prerequisite for potential applications of polar corundum materials in multiferroic/magnetoelectric d …

We demonstrate that the polarity and magnetization are coupled in this system with a measured linear magnetoelectric coupling coefficient of …

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