Publications

 50. "Lithium Diffusion in Niobium Tungsten Oxide Shear Structures", Can P. Koçer, Kent J. Griffith, Clare P. Grey, Andrew J. Morris, Chemistry of Materials, 32, 3980-3989 (2020) DOI: /10.1021/acs.chemmater.0c00483

 49. "Ab initio Structure Prediction Methods for Battery Materials", Angela F. Harper, Matthew L. Evans, James P. Darby, Bora Karasulu, Can P. Koçer, Joseph Nelson, Andrew J. Morris, Johnson Matthey Technology Review, 64, 103-118 (2020) DOI: /10.1595/205651320X15742491027978

 48. "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", Bora Karasulu, Steffen Emge, Matthias F. Groh, Clare P. Grey, Andrew J. Morris, J. Am. Chem. Soc, 142, 3132-3148 (2010) DOI: 10.1021/jacs.9b12685

 47. "Ionic and Electronic Conduction in TiNb₂O₇", Kent J. Griffith, Ieuan D. Seymour, Michael A. Hope, Megan M. Butala, Leo K. Lamontagne, Molleigh B. Preefer, Can P. Koçer, Graeme Henkelman, Andrew J. Morris, Matthew J. Cliffe, Siân E. Dutton, Clare P. Grey, J. Am. Chem. Soc, 141, 17606-17625 (2019) DOI: /10.1021/jacs.9b06669

 46. "Ab Initio Prediction of Metal-Organic Framework Structures", James P. Darby, Mihails Arhangelskis, Athanassios D. Katsenis, Joseph Marrett, Tomislav Friscic, Andrew J. Morris, ChemRxiv, , (2019) DOI: /10.26434/chemrxiv.8204159.v2

 45. "Cation Disorder and Lithium Insertion Mechanism of Wadsley–Roth Crystallographic Shear Phases from First Principles", Can P. Koçer, Kent J. Griffith, Clare P. Grey, Andrew J. Morris, J. Am. Chem. Soc, 141, 15121-34 (2019) DOI: /10.1021/jacs.9b06316

 44. "Theoretical Prediction and Experimental Evaluation of Topological Landscape and Thermodynamic Stability of a Fluorinated Zeolitic Imidazolate Framework", Arhangelskis, M and Katsenis, AD and Novendra, N and Akimbekov, Z and Gandrath, D and Marrett, JM and Ayoub, G and Morris, AJ and Farha, OK and Friscic, T, 10, 31, 3777-3783 (2019) DOI: 10.1021/acs.chemmater.9b00994

 43. "Hypergolic zeolitic imidazolate frameworks (ZIFs) as next-generation solid fuels: Unlocking the latent energetic behavior of ZIFs", Friscic, Tomislav, Hatem M. Titi, Mihails Arhangelskis, Dayaker Gandrath, Cristina Mottillo, Andrew Morris, Robin Rogers, Joseph Marrett, and Giovanni Rachiero, Science Advances, 5, eaav9044 (2019) DOI: 10.1126/sciadv.aav9044

 42. "First-Principles Study of Localised and Delocalised Electronic States in Crystallographic Shear Phases of Niobium Oxide", Can P. Koçer, Kent J. Griffith, Clare P. Grey, Andrew J. Morris, Phys. Rev. B, 99, 075151 (2019) DOI: 10.1103/PhysRevB.99.075151

 41. "Halogen-bonded cocrystallization with phosphorus, arsenic and antimony acceptors", Katarina Lisac, Filip Topić, Mihails Arhangelskis, Sara Cepić, Patrick A. Julien, Christopher W. Nickels, Andrew J. Morris, Tomislav Friščić & Dominik Cinčić, Nature Communications, 10, 61 (2019) DOI: 10.1038/s41467-018-07957-6

 40. "Strongly coloured thiocyanate frameworks with perovskite-analogue structures", Matthew Cliffe, Evan Keyzer, Matthew T Dunstan, Shahab Ahmad, M De Volder, Felix Deschler, Andrew James Morris and Clare P. Grey, Chemical Science, , (2018) DOI: 10.1039/C8SC04082F

 39. "Optical absorption driven by dynamical symmetry breaking in indium oxide", Andrew J. Morris and Bartomeu Monserrat, Physical Review B, 98, 161203 (2018) DOI: 10.1103/PhysRevB.98.161203

 38. "Time-Dependent Density-Functional Theory for Modelling Solid-State Fluorescence Emission of Organic Multicomponent Crystals", Arhangelskis, Mihails and Jochym, Dominik and Bernasconi, Leonardo and Friscic, Tomislav and Morris, Andrew J and Jones, William, J. Phys. Chem. A, , Just Accepted (2018) DOI: 10.1021/acs.jpca.8b03481

 37. "Electromagnetic Functionalization of Wide-Bandgap Dielectric Oxides by Boron Interstitial Doping", Park, Dae-Sung, Rees, Gregory J, Wang, Haiyuan, Rata, Diana, Morris, Andrew J, Maznichenko, Igor V, Ostanin, Sergey, Bhatnagar, Akash, Choi, Chel-Jong, Jonsson, Ragnar DB, Advanced Materials, , 180202 (2018) DOI: 10.1002/adma.201802025

 36. "Welcoming Gallium-and Indium-fumarate MOFs to the Family: Synthesis, Comprehensive Characterization, Observation of Porous Hydrophobicity, and CO2 Dynamics", Zhang, Yue and Lucier, Bryan EG and McKenzie, Sarah M and Arhangelskis, Mihails and Morris, Andrew J and Friscic, Tomislav and Reid, Joel and Terskikh, Victor V and Chen, Mansheng and Huang, Yining, ACS Applied Materials & Interfaces, 10, 28582-28596 (2018) DOI: 10.1021/acsami.8b08562

 35. "Searching for Missing Binary Equiatomic Phases: Complex Crystal Chemistry in the Hf- In System", Oliynyk, Anton O and Gaultois, Michael W and Hermus, Martin and Morris, Andrew J and Mar, Arthur and Brgoch, Jakoah, Inorganic Chemistry, 57, 7966-7974 (2018) DOI: 10.1021/acs.inorgchem.8b01122

 34. "Sodiation and Desodiation via Helical Phosphorus Intermediates in High-Capacity Anodes for Sodium-Ion Batteries", Lauren E. Marbella, Matthew L. Evans, Matthias F. Groh, Joseph Nelson, Kent J. Griffith, Andrew J. Morris, and Clare P. Grey, J. Am. Chem. Soc., 140, 7994-8004 (2018) DOI: 10.1021/jacs.8b04183

 33. "Computational evaluation of metal pentazolate frameworks: inorganic analogues of azolate metal–organic frameworks", Mihails Arhangelskis, Athanassios D. Katsenis, Andrew J. Morris and Tomislav Friščić, Chem. Sci., 9, 3367-3375 (2018) DOI: 10.1039/C7SC05020H

 32. "Experimental and Theoretical Investigation of Structures, Stoichiometric Diversity, and Bench Stability of Cocrystals with a Volatile Halogen Bond Donor", Katarina Lisac, Vinko Nemec, Filip Topić, Mihails Arhangelskis, Poppy Hindle, Ricky Tran, Igor Huskić, Andrew J. Morris, Tomislav Friščić, and Dominik Cinčić, Crystal Growth & Design, 18 (4), 2387-2396 (2018) DOI: 10.1021/acs.cgd.7b01808

 31. "Towards the systematic crystallisation of molecular ionic cocrystals: insights from computed crystal form landscapes", Sharmarke Mohamed, Ahmad Almasri Alwan, Tomislav Friščić, Andrew J. Morris and Mihails Arhangelskis, Faraday Discussions, , Accepted manuscript (2018) DOI: 10.1039/C8FD00036K

 30. "Electronic Structure Control of Sub-Nanometer 1D SnTe via Nanostructuring within Single-Walled Carbon Nanotubes", Andrij Vasylenko, Samuel Marks, Jamie M. Wynn, Paulo V. C. Medeiros, Quentin M. Ramasse, Andrew J. Morris, Jeremy Sloan, David Quigley, ACS Nano, 12 (6), 6023-6031 (2018) DOI: 10.1021/acsnano.8b02261

 29. "C2x: A tool for visualisation and input preparation for Castep and other electronic structure codes", M J Rutter, Comp. Phys. Comm., 225, 174-179 (2017) DOI: 10.1016/j.cpc.2017.12.008

 28. "Encapsulated nanowires: Boosting electronic transport in carbon nanotubes", Andrij Vasylenko, Jamie Wynn, Paulo V. C. Medeiros, Andrew J. Morris, Jeremy Sloan, and David Quigley, Phys. Rev. B (R), 95, 121408 (2017) DOI: 10.1103/PhysRevB.95.121408

 27. "Local Structure Evolution and Modes of Charge Storage in Secondary Li–FeS2 Cells", Megan M. Butala, Martin Mayo , Vicky V. T. Doan-Nguyen, Margaret A. Lumley, Claudia Göbel, Kamila M. Wiaderek, Olaf J. Borkiewicz, Karena W. Chapman, Peter J. Chupas, Mahalingam Balasubramanian, Geneva Laurita , Sylvia Britto, Andrew J. Morris, Clare P. Grey, and Ram Seshadri, Chem. Mater., 29(7), 3070-3082 (2017) DOI: 10.1021/acs.chemmater.7b00070

 26. "Single-Atom Scale Structural Selectivity in Te Nanowires Encapsulated inside Ultra-Narrow, Single-Walled Carbon Nanotubes", Paulo V. C. Medeiros, Samuel Marks, Jamie M. Wynn, Andrij Vasylenko, Quentin M. Ramasse, David Quigley, Jeremy Sloan, and Andrew J. Morris, ACS Nano, 11, 6178-6185 (2017) DOI: 10.1021/acsnano.7b02225

 25. "Structure Prediction of Li--Sn and Li--Sb Intermetallics for Lithium-ion Batteries Anodes.", Martin Mayo and Andrew J. Morris, Chem. Mater., 29 (14), 5787–5795 (2017) DOI: 10.1021/acs.chemmater.6b04914

 24. "Combined use of solid-state NMR spectroscopy and theoretical modelling as a method of structure determination", M. Arhangelskis, R. Stein, A. J. Morris, M. D. Eddleston, N. Madusanka, W. Jones and T. Friščić, Acta Cryst, A73, a421 (2017) DOI: 10.1107/S0108767317095897

 23. "Phase diagram of germanium telluride encapsulated in carbon nanotubes from first-principles searches", Jamie M. Wynn, Paulo V. C. Medeiros, Andrij Vasylenko, Jeremy Sloan, David Quigley, and Andrew J. Morris, Phys. Rev. Mat., 1, 073001 (2017) DOI: 10.1103/PhysRevMaterials.1.073001

 22. "Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach", Joshua M. Stratford , Martin Mayo , Phoebe K. Allan, Oliver Pecher, Olaf J. Borkiewicz, Kamila M. Wiaderek, Karena W. Chapman⊥, Chris J. Pickard, Andrew J. Morris, and Clare P. Grey, J. Am. Chem. Soc., 139, 7273-7286 (2017) DOI: 10.1021/jacs.7b01398

 21. "Experimental and Theoretical Evaluation of the Stability of True MOF Polymorphs Explains Their Mechanochemical Interconversions", Zamirbek Akimbekov, Athanassios D. Katsenis, G. P. Nagabhushana, Ghada Ayoub, Mihails Arhangelskis, Andrew J. Morris, Tomislav Friščić and Alexandra Navrotsky, J. Am. Chem. Soc., 139(23), 3070–3082 (2017) DOI: 10.1021/jacs.7b03144

 20. "Tracking Sodium-Antimonide Phase Transformations in Sodium-Ion Anodes: Insights from Operando Pair Distribution Function Analysis and Solid-State NMR Spectroscopy", P. K. Allan, J. M. Griffin, A. Darwiche, O. J. Borkiewicz, K. M. Wiaderek, K. W. Chapman, A. J. Morris, P. J. Chupas, L. Monconduit, and C. P. Grey, J. Am. Chem. Soc., 138, 2352–2365 (2016) DOI: 10.1021/jacs.5b13273

 19. "Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries", M. Mayo, K. J. Griffith, C. J. Pickard and A. J. Morris, Chem. Mater., 28, 2011-2021 (2016) DOI: 10.1021/acs.chemmater.5b04208

 18. "Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study", M. Arhangelskis, M. Eddleston, D. Reid, G. Day, D-K. Bučar, A. J. Morris, W. Jones, Chem. Eur. J., 22, 10065 (2016) DOI: 10.1002/chem.201601340

 17. "Structural Evolution of Electrochemically Lithiated MoS2 Nanosheets and the Role of Carbon Additive in Li-Ion Batteries", Chandramohan George, Andrew J. Morris, Mohammad H. Modarres, and Michael De Volder, Chem. Mater., 28, 7304-7310 (2016) DOI: 10.1021/acs.chemmater.6b02607

 16. "Elucidation of the Local and Long-Range Structural Changes that Occur in Germanium Anodes in Lithium-Ion Batteries", H. Jung, P. Allan, Y.-Y. Hu, O. Borkiewicz, X.-L. Wang, W.-Q. Han, L.-S. Du, C. J. Pickard, P. Chupas, K. Chapman, A. J. Morris, C. P. Grey, Chem. Mater., 23, 1031 (2015) DOI: 10.1021/cm504312x

 15. "Revealing lithium-silicide phase transformations in nano-structured silicon-based lithium ion batteries via in situ NMR spectroscopy", K. Ogata, E. Salager, C. J. Kerr, A. E. Fraser, C. Ducati, A. J. Morris, S. Hofmann and C. P. Grey, Nature Comm., 5, 3217 (2014) DOI: 10.1038/ncomms4217

 14. "OptaDOS: A Tool for Obtaining Density of States, Core-loss and Optical Spectra from Electronic Structure Codes", Andrew J. Morris, Rebecca J. Nicholls, Chris J. Pickard and Jonathan R. Yates, Comp. Phys. Comm., 185, 1477 (2014) DOI: 10.1016/j.cpc.2014.02.013

 13. "Thermodynamically stable lithium silicides and germanides from density-functional theory calculations", Andrew J. Morris, C. P. Grey and Chris J. Pickard, Phys. Rev. B, 90, 054111 (2014) DOI: 10.1103/PhysRevB.90.054111

 12. "Ab initio structure search and in situ 7Li NMR studies of discharge products in the Li-S battery system", , Kimberly A. See, Michal Leskes, John M. Griffin, Sylvia Britto, Peter D. Matthews, Alexandra Emly, Anton Van der Ven, Dominic S. Wright, Andrew J. Morris, Clare P. Grey and Ram Seshadri, J. Am. Chem. Soc., 136, 16368 (2014) DOI: 10.1021/ja508982p

 11. "Trapping of He in intrinsic defects in zirconolite", Jack Mulroue, Matthew Watkins, Andrew J. Morris and Dorothy M. Duffy, J. Nucl. Mat., 437, 261 (2013) DOI: 10.1016/j.jnucmat.2013.02.037

 10. "Lithiation of silicon via lithium Zintl-defect complexes from first principles", Andrew J. Morris, R. J. Needs, Elodie Salager, C. P. Grey, and Chris J. Pickard, Phys. Rev. B, 87, 174108 (2013) DOI: 10.1103/PhysRevB.87.174108

 9. "OptaDOS - a new tool for EELS calculations", R. J. Nicholls, A. J. Morris, C. J. Pickard and J. R. Yates, J. Phys.: Conf. Ser., 371, 012062 (2012) DOI: 10.1088/1742-6596/371/1/012062

 8. "Inorganic Double Helix Structures of Unusually Simple Li-P Species", Alexander S. Ivanov, Andrew J. Morris, Konstantin V. Bozhenko, Chris J. Pickard and Alexander I. Boldyrev, Angew. Chemie Int. Ed., 51, 33, 8330-8333 (2012) DOI: 10.1002/anie.201201843

 7. "Ab initio study of intrinsic defects in zirconolite", Jack Mulroue, Andrew J. Morris and Dorothy M. Duffy, Phys. Rev. B, 84, 094118 (2011) DOI: 10.1103/PhysRevB.84.094118

 6. "Energetics of hydrogen/lithium complexes in silicon analyzed using the Maxwell construction", A. J. Morris, C. P. Grey, R. J. Needs and C. J. Pickard, Phys. Rev. B, 84, 224106 (2011) DOI: 10.1103/PhysRevB.84.224106

 5. "Silicon Connectivities and Lithium Coordination in Li12Si7 as Determined by Solid State Nuclear Magnetic Resonance Spectroscopy", Thomas K.-J. Köster, Elodie Salager, Andrew J. Morris, Baris Key, Vincent Seznec, Mathieu Morcrette, Chris J. Pickard, Clare P. Grey, Angew. Chem. Int. Ed., 123, 52, 12799-12802 (2011) DOI: 10.1002/ange.201105998

 4. "Ultracold atoms at unitarity within quantum Monte Carlo", Andrew. J. Morris, Pablo Lopez Rios and R. J. Needs., Phys. Rev. A, 81, 033619 (2010) DOI: 10.1103/PhysRevA.81.033619

 3. "Hydrogen/nitrogen/oxygen complexes in silicon from computational searches", Andrew. J. Morris, Chris J. Pickard and R. J. Needs, Phys. Rev. B, 80, 144112 (2009) DOI: 10.1103/PhysRevB.80.144112

 2. "Hydrogen/silicon complexes in silicon from computational searches", Andrew. J. Morris, Chris J. Pickard and R. J. Needs, Phys. Rev. B, 78, 184102 (2008) DOI: 10.1103/PhysRevB.78.184102

 1. "Vertex Corrections in localised and extended systems", Andrew. J. Morris, Martin Stankovski, Kris Delaney, Patrick Rinke, Pablo Garcia-Gonzales, Rex Godby, Phys. Rev. B, 76, 155106 (2007) DOI: 10.1103/PhysRevB.76.155106