Recent publications
Article
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
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
Arhangelskis, M, Katsenis, AD, Morris, AJ & Friščić, T 2018, 'Computational evaluation of metal pentazolate frameworks: Inorganic analogues of azolate metal-organic frameworks', Chemical Science, vol. 9, no. 13, pp. 3367-3375. https://doi.org/10.1039/c7sc05020h
Park, D, Rees, GJ, Wang, H, Rata, D, Morris, AJ, Maznichenko, IV, Ostanin, S, Bhatnagar, A, Choi, C, Jónsson, RDB, Kaufmann, K, Kashtiban, R, Walker, M, Chiang, C, Thorsteinsson, EB, Luo, Z, Park, I, Hanna, JV, Mertig, I, Dörr, K, Gíslason, HP & Mcconville, CF 2018, 'Electromagnetic functionalization of wide-bandgap dielectric oxides by boron interstitial doping', Advanced Materials, vol. 30, no. 39, 1802025. https://doi.org/10.1002/adma.201802025
Comment/debate
Mayo, M, Darby, JP, Evans, ML, Nelson, JR & Morris, AJ 2018, 'Correction to structure prediction of Li-Sn and Li-Sb intermetallics for Lithium-Ion batteries anodes', Chemistry of Materials, vol. 30, no. 15, pp. 5516-5517. https://doi.org/10.1021/acs.chemmater.8b02803
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