Publications


 52. "Matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations", Matthew L. Evans, Andrew J. Morris, Journal of Open Source Software, 5, 2563 (2020) DOI: 10.21105/joss.02563
 51. "Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries", Angela F. Harper, Matthew L. Evans, Andrew J. Morris, Chemistry of Materials, 32, 6629–6639 (2020) DOI: /10.1021/acs.chemmater.0c02054
 50. "Multimodal Structure Solution with 19F NMR Crystallography of Spin Singlet Molybdenum Oxyfluorides", Fenghua Ding, Kent J. Griffith, Can P. Koçer, Richard J. Saballos, Yiran Wang, Chi Zhang, Matthew L. Nisbet, Andrew J. Morris, James M. Rondinelli, and Kenneth R. Poeppelmeier, J. Am. Chem. Soc., 142, 12288–12298 (2020) DOI: /10.1021/jacs.0c04019
 49. "Ab Initio Prediction of Metal-Organic Framework Structures", James P. Darby, Mihails Arhangelskis, Athanassios Katenis, Joseph Marrett, Tomislav Friscic, Andrew J. Morris, Chemistry of Materials, 32, 5835–5844 (2020) DOI: /10.1021/acs.chemmater.0c01737
 48. "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
 47. "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
 46. "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 (2020) DOI: 10.1021/jacs.9b12685
 45. "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
 44. "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
 43. "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, Chem Mater, 31, 3777-3783 (2019) DOI: 10.1021/acs.chemmater.9b00994
 42. "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
 41. "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
 40. "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
 39. "Strongly coloured thiocyanate frameworks with perovskite-analogue structures", Matthew Cliffe, Evan Keyzer, Matthew T. Dunstan, Shahab Ahmad, M De Volder, Felix Deschler, Andrew J. Morris and Clare P. Grey, Chemical Science, 10, 793-801 (2018) DOI: 10.1039/C8SC04082F
 38. "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
 37. "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, 37, 7514–7521 (2018) DOI: 10.1021/acs.jpca.8b03481
 36. "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, 30, 1802025 (2018) DOI: 10.1002/adma.201802025
 35. "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
 34. "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
 33. "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
 32. "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
 31. "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
 30. "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, 211, 401-424 (2018) DOI: 10.1039/C8FD00036K
 29. "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
 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

Other publications from the research group

 1. "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