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Leube, Bernhard T, Collins, Christopher M ORCID: 0000-0002-0101-4426, Daniels, Luke M ORCID: 0000-0002-7077-6125, Duff, Benjamin B ORCID: 0000-0002-7398-5002, Dang, Yun ORCID: 0000-0002-0140-0140, Chen, Ruiyong ORCID: 0000-0002-5340-248X, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Manning, Troy D ORCID: 0000-0002-7624-4306, Blanc, Frederic ORCID: 0000-0001-9171-1454, Dyer, Matthew S ORCID: 0000-0002-4923-3003 et al (show 2 more authors) , Claridge, John B ORCID: 0000-0003-4849-6714 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2022) Cation Disorder and Large Tetragonal Supercell Ordering in the Li-Rich Argyrodite Li₇Zn_0.5SiS₆. CHEMISTRY OF MATERIALS, 34 (9). pp. 4073-4087.

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Murgatroyd, Philip AE, Routledge, Kieran, Durdy, Samantha, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Surta, T Wesley ORCID: 0000-0002-2882-6483, Dyer, Matthew S ORCID: 0000-0002-4923-3003, Claridge, John B ORCID: 0000-0003-4849-6714, Savvin, Stanislav N, Pelloquin, Denis, Hebert, Sylvie et al (show 1 more authors) and Alaria, Jonathan ORCID: 0000-0001-5868-0318 (2021) Chemically Controllable Magnetic Transition Temperature and Magneto-Elastic Coupling in MnZnSb Compounds. ADVANCED FUNCTIONAL MATERIALS, 31 (17). p. 2100108.

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Gamon, Jacinthe, Duff, Benjamin B ORCID: 0000-0002-7398-5002, Dyer, Matthew S ORCID: 0000-0002-4923-3003, Collins, Christopher ORCID: 0000-0002-0101-4426, Daniels, Luke M ORCID: 0000-0002-7077-6125, Surta, T Wesley ORCID: 0000-0002-2882-6483, Sharp, Paul M, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Blanc, Frederic ORCID: 0000-0001-9171-1454, Claridge, John Bleddyn ORCID: 0000-0003-4849-6714 et al (show 1 more authors) and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2019) Computationally Guided Discovery of the Sulfide Li₃AlS₃ in the Li-Al-S Phase Field: Structure and Lithium Conductivity. CHEMISTRY OF MATERIALS, 31 (23). pp. 9699-9714.

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Yeung, Hamish H-M, Sapnik, Adam F, Massingberd-Mundy, Felicity, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Wu, Yue ORCID: 0000-0003-2874-8267, Fraser, Duncan AX, Henke, Sebastian, Pallach, Roman, Heidenreich, Niclas, Magdysyuk, Oxana V et al (show 2 more authors) , Vo, Nghia T and Goodwin, Andrew L (2019) Control of Metal-Organic Framework Crystallization by Metastable Intermediate Pre-equilibrium Species. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 58 (2). pp. 566-571.

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Collins, Christopher M ORCID: 0000-0002-0101-4426, Daniels, Luke M ORCID: 0000-0002-7077-6125, Gibson, Quinn, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Moran, Michael, Feetham, Richard, Pitcher, Michael J, Dyer, Matthew S ORCID: 0000-0002-4923-3003, Delacotte, Charlene, Zanella, Marco ORCID: 0000-0002-6164-6169 et al (show 9 more authors) , Murray, Claire A, Glodan, Gyorgyi, Perez, Olivier, Pelloquin, Denis, Manning, Troy D ORCID: 0000-0002-7624-4306, Alaria, Jonathan ORCID: 0000-0001-5868-0318, Darling, George R ORCID: 0000-0001-9329-9993, Claridge, John B ORCID: 0000-0003-4849-6714 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2021) Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 60 (30). pp. 16457-16465.

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Collins, Christopher M ORCID: 0000-0002-0101-4426, Daniels, Luke M ORCID: 0000-0002-7077-6125, Gibson, Quinn, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Moran, Michael, Feetham, Richard, Pitcher, Michael J, Dyer, Matthew S, Delacotte, Charlene, Zanella, Marco et al (show 9 more authors) , Murray, Claire A, Glodan, Gyorgyi, Pérez, Olivier, Pelloquin, Denis, Manning, Troy D, Alaria, Jonathan, Darling, George R, Claridge, John B and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2021) Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning. Angewandte Chemie, 133 (30). pp. 16593-16601.

Hargreaves, Cameron J, Dyer, Matthew S ORCID: 0000-0002-4923-3003, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Kurlin, Vitaliy A ORCID: 0000-0001-5328-5351 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2020) The Earth Mover’s Distance as a Metric for the Space of Inorganic Compositions. Chemistry of Materials, 32 (24). pp. 10610-10620.

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Vasylenko, Andrij ORCID: 0000-0002-6933-0628, Gamon, Jacinthe, Duff, Benjamin B ORCID: 0000-0002-7398-5002, Gusev, Vladimir V, Daniels, Luke M ORCID: 0000-0002-7077-6125, Zanella, Marco ORCID: 0000-0002-6164-6169, Shin, J Felix, Sharp, Paul M, Morscher, Alexandra ORCID: 0000-0001-9850-1222, Chen, Ruiyong ORCID: 0000-0002-5340-248X et al (show 7 more authors) , Neale, Alex R ORCID: 0000-0001-7675-5432, Hardwick, Laurence J ORCID: 0000-0001-8796-685X, Claridge, John B ORCID: 0000-0003-4849-6714, Blanc, Frederic ORCID: 0000-0001-9171-1454, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Dyer, Matthew S ORCID: 0000-0002-4923-3003 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2021) Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry. NATURE COMMUNICATIONS, 12 (1). 5561-.

Vasylenko, Andrij ORCID: 0000-0002-6933-0628, Antypov, Dmytro ORCID: 0000-0003-1893-7785, Gusev, Vladimir V, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Dyer, Matthew S ORCID: 0000-0002-4923-3003 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2023) Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties. NPJ COMPUTATIONAL MATERIALS, 9 (1). 164-.

O'Sullivan, Marita, Alaria, Jonathan ORCID: 0000-0001-5868-0318, Dyer, Matthew S ORCID: 0000-0002-4923-3003, Claridge, John B ORCID: 0000-0003-4849-6714, Gaultois, Michael W ORCID: 0000-0003-2172-2507 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2023) Epitaxial growth, optical and electrical conductivity of the metallic pyrochlore Bi2Ru2O7 on Y-stabilized ZrO2 substrate. APL MATERIALS, 11 (5). 050702-.

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Moore, Andrew MT, Kennett, James P, Napier, William M, Bunch, Ted E, Weaver, James C, LeCompte, Malcolm, Adedeji, A Victor, Hackley, Paul, Kletetschka, Gunther, Hermes, Robert E et al (show 4 more authors) , Wittke, James H, Razink, Joshua J, Gaultois, Michael W ORCID: 0000-0003-2172-2507 and West, Allen (2020) Evidence of Cosmic Impact at Abu Hureyra, Syria at the Younger Dryas Onset (∼12.8 ka): High-temperature melting at >2200 °C. SCIENTIFIC REPORTS, 10 (1). 4185-.

Stenz, Christian ORCID: 0009-0008-5391-2931, Pries, Julian ORCID: 0000-0002-5978-8213, Surta, T Wesley ORCID: 0000-0002-2882-6483, Gaultois, Michael W ORCID: 0000-0003-2172-2507 and Wuttig, Matthias ORCID: 0000-0003-1498-1025 (2023) Evolution of Short-Range Order of Amorphous GeTe Upon Structural Relaxation Obtained by TEM Diffractometry and RMC Methods. Advanced science (Weinheim, Baden-Wurttemberg, Germany), 10 (36). e2304323-.

Firth, Francesca CN, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Wu, Yue, Stratford, Joshua M, Keeble, Dean S, Grey, Clare P and Cliffe, Matthew J (2021) Exploring the Role of Cluster Formation in UiO Family Hf Metal-Organic Frameworks with <i>in Situ</i> X-ray Pair Distribution Function Analysis. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143 (47). pp. 19668-19683.

Tollitt, Adam M, Vismara, Rebecca, Daniels, Luke M ORCID: 0000-0002-7077-6125, Antypov, Dmytro ORCID: 0000-0003-1893-7785, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Katsoulidis, Alexandros P ORCID: 0000-0003-0860-7440 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2021) High-Throughput Discovery of a Rhombohedral Twelve-Connected Zirconium-Based Metal-Organic Framework with Ordered Terephthalate and Fumarate Linkers. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 60 (52). pp. 26939-26946.

Sparks, Taylor D, Gurlo, Aleksander, Bekheet, Maged F, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Cherkashinin, Gennady, Laversenne, Laetitia and Clarke, David R (2019) High-temperature structure of Co₃O₄: Understanding spinel inversion using <i>in situ</i> and <i>ex situ</i> measurements. PHYSICAL REVIEW B, 99 (10). 104104-.

Tollitt, Adam M ORCID: 0000-0001-9470-6095, Vismara, Rebecca ORCID: 0000-0001-9474-7671, Daniels, Luke M ORCID: 0000-0002-7077-6125, Antypov, Dmytro ORCID: 0000-0003-1893-7785, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Katsoulidis, Alexandros P ORCID: 0000-0003-0860-7440 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2021) High‐Throughput Discovery of a Rhombohedral Twelve‐Connected Zirconium‐Based Metal‐Organic Framework with Ordered Terephthalate and Fumarate Linkers. Angewandte Chemie, 133 (52). pp. 27145-27152.

Dunstan, Matthew T, Schlogelhofer, Hannah Laeverenz, Griffin, John M, Dyer, Matthew S ORCID: 0000-0002-4923-3003, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Lau, Cindy Y, Scott, Stuart A and Grey, Clare P (2017) Ion Dynamics and CO₂ Absorption Properties of Nb-, Ta-, and Y-Doped Li₂ZrO₃ Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations. JOURNAL OF PHYSICAL CHEMISTRY C, 121 (40). pp. 21877-21886.

Gamon, Jacinthe, Dyer, Matthew S ORCID: 0000-0002-4923-3003, Duff, Benjamin B ORCID: 0000-0002-7398-5002, Vasylenko, Andrij ORCID: 0000-0002-6933-0628, Daniels, Luke M ORCID: 0000-0002-7077-6125, Zanella, Marco ORCID: 0000-0002-6164-6169, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Blanc, Frederic ORCID: 0000-0001-9171-1454, Claridge, John B ORCID: 0000-0003-4849-6714 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2021) Li_4.3AlS_3.3Cl_0.7: A Sulfide-Chloride Lithium Ion Conductor with Highly Disordered Structure and Increased Conductivity. CHEMISTRY OF MATERIALS, 33 (22). pp. 8733-8744.

Durdy, Samantha ORCID: 0000-0003-3742-2306, Hargreaves, Cameron J, Dennison, Mark, Wagg, Benjamin, Moran, Michael, Newnham, Jon A ORCID: 0000-0002-8408-7232, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 and Dyer, Matthew S ORCID: 0000-0002-4923-3003 (2023) The Liverpool materials discovery server: a suite of computational tools for the collaborative discovery of materials. Digital Discovery, 2 (5). pp. 1601-1611.

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Gibson, Quinn D, Zhao, Tianqi, Daniels, Luke M ORCID: 0000-0002-7077-6125, Walker, Helen C, Daou, Ramzy, Hebert, Sylvie, Zanella, Marco ORCID: 0000-0002-6164-6169, Dyer, Matthew S ORCID: 0000-0002-4923-3003, Claridge, John B ORCID: 0000-0003-4849-6714, Slater, Ben et al (show 4 more authors) , Gaultois, Michael W ORCID: 0000-0003-2172-2507, Cora, Furio, Alaria, Jonathan ORCID: 0000-0001-5868-0318 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2021) Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch. SCIENCE, 373 (6558). 1017-+.

Cliffe, Matthew J, Lee, Jeongjae, Paddison, Joseph AM, Schott, Sam, Mukherjee, Paromita, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Manuel, Pascal, Sirringhaus, Henning, Dutton, Sian E and Grey, Clare P (2018) Low-dimensional quantum magnetism in Cu(NCS)₂: A molecular framework material. PHYSICAL REVIEW B, 97 (14). 144421-.

Petuya, Remi ORCID: 0000-0002-3118-6966, Durdy, Samantha, Antypov, Dmytro ORCID: 0000-0003-1893-7785, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Berry, Neil G ORCID: 0000-0003-1928-0738, Darling, George R ORCID: 0000-0001-9329-9993, Katsoulidis, Alexandros P ORCID: 0000-0003-0860-7440, Dyer, Matthew S ORCID: 0000-0002-4923-3003 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2022) Machine-Learning Prediction of Metal-Organic Framework Guest Accessibility from Linker and Metal Chemistry. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 61 (9). e202114573-.

Pétuya, Rémi ORCID: 0000-0002-3118-6966, Durdy, Samantha, Antypov, Dmytro ORCID: 0000-0003-1893-7785, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Berry, Neil G ORCID: 0000-0003-1928-0738, Darling, George R ORCID: 0000-0001-9329-9993, Katsoulidis, Alexandros P ORCID: 0000-0003-0860-7440, Dyer, Matthew S ORCID: 0000-0002-4923-3003 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2022) Machine‐Learning Prediction of Metal–Organic Framework Guest Accessibility from Linker and Metal Chemistry. Angewandte Chemie, 134 (9).

Wu, Yue ORCID: 0000-0003-2874-8267, Halat, David M, Wei, Fengxia, Binford, Trevor, Seymour, Ieuan D, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Shaker, Sammy, Wang, John, Grey, Clare P and Cheetham, Anthony K (2018) Mixed X-Site Formate-Hypophosphite Hybrid Perovskites. CHEMISTRY-A EUROPEAN JOURNAL, 24 (44). pp. 11309-11313.

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Vriza, Aikaterini ORCID: 0000-0002-5663-8703, Canaj, Angelos B ORCID: 0000-0002-4944-7909, Vismara, Rebecca ORCID: 0000-0001-9474-7671, Kershaw Cook, Laurence J, Manning, Troy D ORCID: 0000-0002-7624-4306, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Wood, Peter A, Kurlin, Vitaliy ORCID: 0000-0001-5328-5351, Berry, Neil ORCID: 0000-0003-1928-0738, Dyer, Matthew S ORCID: 0000-0002-4923-3003 et al (show 1 more authors) and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2021) One class classification as a practical approach for accelerating π–π co-crystal discovery. Chemical Science, 12 (5). pp. 1702-1719.

Durdy, Samantha ORCID: 0000-0003-3742-2306, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Gusev, Vladimir V ORCID: 0000-0002-2815-607X, Bollegala, Danushka ORCID: 0000-0003-4476-7003 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2022) Random projections and kernelised leave one cluster out cross validation: universal baselines and evaluation tools for supervised machine learning of material properties. Digital Discovery, 1 (6). pp. 763-778.

Sparks, Taylor D, Gurlo, Aleksander, Gaultois, Michael W ORCID: 0000-0003-2172-2507 and Clarke, David R (2018) Revised model for thermopower and site inversion in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Co</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math> spinel. Physical Review B, 98 (2). 024108-.

Maier, Stefan, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Matsubara, Nami, Surta, Wesley ORCID: 0000-0002-2882-6483, Damay, Francoise, Hebert, Sylvie, Hardy, Vincent, Berthebaud, David and Gascoin, Franck (2021) Sb-5<i>s</i> lone pair dynamics and collinear magnetic ordering in Ba₂FeSbSe₅. PHYSICAL REVIEW B, 103 (5). 054115-.

Gaultois, Michael W ORCID: 0000-0003-2172-2507, Dunstan, Matthew T, Bateson, Adam W, Chan, Martin SC and Grey, Clare P (2018) Screening and Characterization of Ternary Oxides for High-Temperature Carbon Capture. CHEMISTRY OF MATERIALS, 30 (8). pp. 2535-2543.

Oliynyk, Anton O, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Hermus, Martin, Morris, Andrew J, Mar, Arthur and Brgoch, Jakoah (2018) Searching for Missing Binary Equiatomic Phases: Complex Crystal Chemistry in the Hf-In System. INORGANIC CHEMISTRY, 57 (13). pp. 7966-7974.

Neagu, Dragos, Papaioannou, Evangelos I, Tjaden, Bernhard, Lu, Xuekun, Mak, Cheuk-Man, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Ray, Brian, Shearing, Paul and Metcalfe, Ian S (2020) Tracking the evolution of a single composite particle during redox cycling for application in H-2 production. Scientific Reports, 10 (1). 5266-.

Laurita, Geneva, Puggioni, Danilo, Hickox-Young, Daniel, Rondinelli, James M, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Page, Katharine, Lamontagne, Leo K and Seshadri, Ram (2019) Uncorrelated Bi off-centering and the insulator-to-metal transition in ruthenium A₂Ru₂O₇ pyrochlores. PHYSICAL REVIEW MATERIALS, 3 (9). 095003-.

Pigliapochi, Roberta, O'Brien, Liam ORCID: 0000-0002-0136-8603, Pell, Andrew J, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Janssen, Yuri, Khalifah, Peter and Grey, Clare P (2019) When do Anisotropic Magnetic Susceptibilities Lead to Large NMR Shifts? Exploring Particle Shape Effects in the Battery Electrode Material LiFePO4. Journal of the American Chemical Society, 141 (33). pp. 13089-13100.

Olds, Daniel, Mills, Rebecca A, McDonnell, Marshall T, Liu, Jue, Kim, Joshua R, Dunstan, Matthew T, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Everett, S Michelle, Tucker, Matthew G and Page, Katharine (2018) A high temperature gas flow environment for neutron total scattering studies of complex materials. REVIEW OF SCIENTIFIC INSTRUMENTS, 89 (9). 092906-.

Hampson, Christopher J ORCID: 0000-0002-9941-7425, Smith, Moli P, Arciero, Luca L, Collins, Christopher M ORCID: 0000-0002-0101-4426, Daniels, Luke M ORCID: 0000-0002-7077-6125, Manning, Troy D ORCID: 0000-0002-7624-4306, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Claridge, John B ORCID: 0000-0003-4849-6714 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2024) A high throughput synthetic workflow for solid state synthesis of oxides. Chemical Science, 15 (7). pp. 2640-2647.