Recent publications
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Kashtiban, RJ, Burdanova, MG, Vasylenko, A, Wynn, J, Medeiros, PVC, Ramasse, Q, Morris, AJ, Quigley, D, Lloyd-Hughes, J & Sloan, J 2021, 'Linear and helical cesium iodide atomic chains in ultranarrow single-walled carbon nanotubes: impact on optical properties', ACS Nano, vol. 15, no. 8, pp. 13389-13398. https://doi.org/10.1021/acsnano.1c03705
Andersen, CW, Armiento, R, Blokhin, E, Conduit, GJ, Dwaraknath, S, Fekete, Á, Gopakumar, A, Gražulis, S, Merkys, A, Mohamed, F, Oses, C, Pizzi, G, Rignanese, G-M, Scheidgen, M, Talirz, L, Toher, C, Winston, D, Aversa, R, Choudhary, K, Colinet, P, Curtarolo, S, Stefano, DD, Draxl, C, Er, S, Esters, M, Fornari, M, Giantomassi, M, Govoni, M, Hautier, G, Hegde, V, Huck, P, Huhs, G, Hummelshøj, J, Kariryaa, A, Kozinsky, B, Kumbhar, S, Liu, M, Marzari, N, Morris, AJ, Mostofi, A, Persson, KA, Petretto, G, Purcell, T, Ricci, F, Rose, F, Scheffler, M, Speckhard, D, Uhrin, M, Vaitkus, A, Villars, P, Waroquiers, D, Wolverton, C, Wu, M & Yang, X 2021, 'OPTIMADE, an API for exchanging materials data', Sci Data, vol. 8, 217. https://doi.org/10.1038/s41597-021-00974-z
Darby, JP, Arhangelskis, M, Katsenis, AD, Marrett, JM, Friščić, T & Morris, AJ 2020, 'Ab Initio Prediction of Metal-Organic Framework Structures', Chemistry of Materials, vol. 32, no. 13, pp. 5835-5844. https://doi.org/10.1021/acs.chemmater.0c01737
Karasulu, B, Koçer, CP, Nelson, JR & Morris, AJ 2020, 'Ab initio
Structure Prediction Methods for Battery Materials : A review of recent computational efforts to predict the atomic level structure and bonding in materials for rechargeable batteries', Johnson Matthey Technology Review, vol. 64, no. 2, pp. 103-118. https://doi.org/10.1595/205651320X15742491027978
Karasulu, B, Emge, SP, Groh, MF, Grey, CP & Morris, AJ 2020, 'Al/Ga-doped Li7La3Zr2O12 Garnets as Li-ion solid-state battery electrolytes: atomistic insights into local coordination environments and their influence on 17O, 27Al, and 71Ga NMR spectra', Journal of the American Chemical Society, vol. 142, no. 6, pp. 3132-3148. https://doi.org/10.1021/jacs.9b12685
Harper, AF, Evans, ML & Morris, AJ 2020, 'Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries', Chemistry of Materials, vol. 32, no. 15, pp. 6629–6639. https://doi.org/10.1021/acs.chemmater.0c02054
Koçer, CP, Griffith, KJ, Grey, CP & Morris, AJ 2020, 'Lithium Diffusion in Niobium Tungsten Oxide Shear Structures', Chemistry of Materials, vol. 32, no. 9, pp. 3980-3989. https://doi.org/10.1021/acs.chemmater.0c00483
Morris, A & Evans, ML 2020, 'Matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations', The Journal of Open Source Software, vol. 5, no. 54, 2563. https://doi.org/10.21105/joss.02563
Ding, F, Griffith, KJ, Koçer, CP, Saballos, RJ, Wang, Y, Zhang, C, Nisbet, ML, Morris, AJ, Rondinelli, JM & Poeppelmeier, KR 2020, 'Multimodal Structure Solution with
19
F NMR Crystallography of Spin Singlet Molybdenum Oxyfluorides', Journal of the American Chemical Society, vol. 142, no. 28, pp. 12288-12298. https://doi.org/10.1021/jacs.0c04019
Koçer, CP, Griffith, KJ, Grey, CP & Morris, AJ 2019, 'Cation disorder and lithium insertion mechanism of Wadsley–Roth crystallographic shear phases from first principles', Journal of the American Chemical Society, vol. 141, no. 38, pp. 15121-15134. https://doi.org/10.1021/jacs.9b06316
Koçer, CP, Griffith, KJ, Grey, CP & Morris, AJ 2019, 'First-principles study of localized and delocalized electronic states in crystallographic shear phases of niobium oxide', Physical Review B, vol. 99, no. 7, 075151 . https://doi.org/10.1103/PhysRevB.99.075151
Lisac, K, Topić, F, Arhangelskis, M, Cepić, S, Julien, PA, Nickels, CW, Morris, AJ, Friščić, T & Cinčić, D 2019, 'Halogen-bonded cocrystallization with phosphorus, arsenic and antimony acceptors', Nature Communications, vol. 10, no. 1, 61. https://doi.org/10.1038/s41467-018-07957-6
Titi, HM, Marrett, JM, Dayaker, G, Arhangelskis, M, Mottillo, C, Morris, AJ, Rachiero, GP, Friščić, T & Rogers, RD 2019, 'Hypergolic zeolitic imidazolate frameworks (ZIFs) as next-generation solid fuels: unlocking the latent energetic behavior of ZIFs', Science Advances, vol. 5, no. 4, eaav9044. https://doi.org/10.1126/sciadv.aav9044
Griffith, KJ, Seymour, ID, Hope, MA, Butala, MM, Lamontagne, LK, Preefer, MB, Koçer, CP, Henkelman, G, Morris, AJ, Cliffe, MJ, Dutton, SE & Grey, CP 2019, 'Ionic and electronic conduction in TiNb2O7', Journal of the American Chemical Society, vol. 141, no. 42, pp. 16706-16725. https://doi.org/10.1021/jacs.9b06669
Arhangelskis, M, Katsenis, AD, Novendra, N, Akimbekov, Z, Gandrath, D, Marrett, JM, Ayoub, G, Morris, AJ, Farha, OK, Friščić, T & Navrotsky, A 2019, 'Theoretical prediction and experimental evaluation of topological landscape and thermodynamic stability of a fluorinated zeolitic imidazolate framework', Chemistry of Materials, vol. 31, no. 10, pp. 3777-3783. https://doi.org/10.1021/acs.chemmater.9b00994
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