Publications


 61. "Importance of electronic correlations in exploring the exotic phase diagram of layered LixMnO2", Hrishit Banerjee, Clare P. Grey, Andrew J. Morris, Phys. Rev. B, 108 (16) , 165124 (2023) DOI: 10.1103/PhysRevB.108.165124
 60. "Oxygen hole formation controls stability in LiNiO2 cathodes", Annalena R. Genreith-Schriever, Hrishit Banerjee, Ashok S. Menon, Euan N. Bassey, Louis F.J. Piper, Clare P. Grey, Andrew J. Morris, Joule, 7 (7) , 1623-1640 (2023) DOI: 10.1016/j.joule.2023.06.017
 59. "Finite-temperature effects on the x-ray absorption spectra of crystalline alumina from first principles", Angela F. Harper, Bartomeu Monserrat, Andrew J. Morris, AIP Adv., 13 (5) , 055015 (2023) DOI: 10.1063/5.0146033
 58. "Experimentally-validated ab initio crystal structure prediction of novel metal-organic framework materials", Yizhi Xu, Joseph M. Marrett, Hatem M. Titi, James P. Darby, Andrew J. Morris, Tomislav Friščić, Mihails Arhangelskis, J. Am. Chem. Soc., 145 (6) , 3515-3525 (2023) DOI: 10.1021/jacs.2c12095
 57. "Low-Dimensional Metal–Organic Magnets as a Route toward the S = 2 Haldane Phase", Jem Pitcairn, Andrea Iliceto, Laura Cañadillas-Delgado, Oscar Fabelo, Cheng Liu, Christian Balz, Andreas Weilhard, Stephen P. Argent, Andrew J. Morris, Matthew J. Cliffe, J. Am. Chem. Soc., 145 (3) , 1783-1792 (2023) DOI: 10.1021/jacs.2c10916
 56. "Modelling amorphous materials via a joint solid-state NMR and X-ray absorption spectroscopy and DFT approach: application to alumina", Angela F. Harper, Steffen P. Emge, Pieter C. M. M. Magusin, Clare P. Grey, Andrew J. Morris, Chem. Sci., 14 (5) , 1155-1167 (2022) DOI: 10.1039/D2SC04035B
 55. "Phase Transformations and Phase Segregation during Potassiation of Snx Py Anodes", Andrew W. Ells, Matthew L. Evans, Matthias F. Groh, Andrew J. Morris, and Lauren E. Marbella, Chem. Mater., 34 (16) , 7460-7467 (2022) DOI: 10.1021/acs.chemmater.2c01570
 54. "OPTIMADE, an API for exchanging materials data", Casper W. Andersen, Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, Matthew L. Evans, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi Mohamed, Corey Oses, Giovanni Pizzi, Gian-Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Suleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash A. Mostofi, Kristin A. Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu & Xiaoyu Yang, Sci. Data, 8 , 217 (2021) DOI: 10.1038/s41597-021-00974-z
 53. "Linear and Helical Cesium Iodide Atomic Chains in Ultranarrow Single-Walled Carbon Nanotubes: Impact on Optical Properties", Reza J. Kashtiban, Maria G. Burdanova, Andrij Vasylenko, Jamie Wynn, Paulo VC. Medeiros, Quentin Ramasse, Andrew J. Morris, David Quigley, James Lloyd-Hughes, Jeremy Sloan, ACS Nano, 15 (8) , 13389-13398 (2021) DOI: 10.1021/acsnano.1c03705
 52. "Matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations", Matthew L. Evans, Andrew J. Morris, J. Open Source Softw., 5 (54) , 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, Chem. Mater., 32 (15) , 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 (28) , 12288–12298 (2020) DOI: /10.1021/jacs.0c04019
 49. "Ab Initio Prediction of Metal-Organic Framework Structures", James P. Darby, Mihails Arhangelskis, Athanassios D. Katenis, Joseph M. Marrett, Tomislav Friscic, Andrew J. Morris, Chem. Mater., 32 (13) , 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, Chem. Mater., 32 (9) , 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 Technol. Rev., 64 (2) , 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 (6) , 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 (42) , 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 (38) , 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", Mihails Arhangelskis, Athanassios D. Katsenis, Novendra Novendra, Zamirbek Akimbekov, Dayaker Gandrath, Joseph M. Marrett, Ghada Ayoub, Andrew J. Morris, Omar K. Farha, Tomislav Friščić, and Alexandra Navrotsky, Chem. Mater., 31 (10) , 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", H. M. Titi, J. M. Marrett, G. Dayaker, M. Arhangelskis, C. Mottillo, A. J. Morris, G. P. Rachiero, T. Friščić, R. D. Rogers, Sci. Adv., 5 (4) , (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 (7) , 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, Nat. Commun., 10 , 61 (2019) DOI: 10.1038/s41467-018-07957-6
 39. "Strongly coloured thiocyanate frameworks with perovskite-analogue structures", Matthew J. Cliffe, Evan N. Keyzer, Matthew T. Dunstan, Shahab Ahmad, Michael F. L. De Volder, Felix Deschler, Andrew J. Morris, and Clare P. Grey, Chem. Sci., 10 (3) , 793-801 (2018) DOI: 10.1039/C8SC04082F
 38. "Optical absorption driven by dynamical symmetry breaking in indium oxide", Andrew J. Morris and Bartomeu Monserrat, Phys. Rev. B, 98 (16) , 161203 (2018) DOI: 10.1103/PhysRevB.98.161203
 37. "Time-Dependent Density-Functional Theory for Modelling Solid-State Fluorescence Emission of Organic Multicomponent Crystals", Mihails Arhangelskis, Dominik B. Jochym, Leonardo Bernasconi, Tomislav Friščić, Andrew J. Morris, and William Jones, J. Phys. Chem. A, 122 (37) , 7514–7521 (2018) DOI: 10.1021/acs.jpca.8b03481
 36. "Electromagnetic Functionalization of Wide-Bandgap Dielectric Oxides by Boron Interstitial Doping", Dae-Sung Park, Gregory J. Rees, Haiyuan Wang, Diana Rata, Andrew J. Morris, Igor V. Maznichenko, Sergey Ostanin, Akash Bhatnagar, Chel-Jong Choi, and Ragnar D.B. Jonsson, Adv. Mater., 30 (39) , 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", Yue Zhang, Bryan E.G. Lucier, Sarah M. McKenzie, Mihails Arhangelskis, Andrew J. Morris, Tomislav Friscic, Joel Reid, Victor V. Terskikh, Mansheng Chen, and Yining Huang, ACS Appl. Mater. Interfaces, 10 (34) , 28582-28596 (2018) DOI: 10.1021/acsami.8b08562
 34. "Searching for Missing Binary Equiatomic Phases: Complex Crystal Chemistry in the Hf- In System", Anton O. Oliynyk, Michael W. Gaultois, Martin Hermus, Andrew J. Morris, Arthur Mar, and Jakoah Brgoch, Inorg. Chem., 57 (13) , 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 (25) , 7994-8004 (2018) DOI: 10.1021/jacs.8b04183
 32. "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
 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, 211 , 401-424 (2018) DOI: 10.1039/C8FD00036K
 30. "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 (13) , 3367-3375 (2018) DOI: 10.1039/C7SC05020H
 29. "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, Cryst. Growth Des., 18 (4) , 2387-2396 (2018) DOI: 10.1021/acs.cgd.7b01808
 28. "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 (7) , 073001 (2017) DOI: 10.1103/PhysRevMaterials.1.073001
 27. "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
 26. "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
 25. "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 (21) , 7273-7286 (2017) DOI: 10.1021/jacs.7b01398
 24. "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 (6) , 6178-6185 (2017) DOI: 10.1021/acsnano.7b02225
 23. "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 (12) , 121408 (2017) DOI: 10.1103/PhysRevB.95.121408
 22. "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
 21. "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
 20. "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 (20) , 7304-7310 (2016) DOI: 10.1021/acs.chemmater.6b02607
 19. "Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study", Mihails Arhangelskis, Mark D. Eddleston, David G. Reid, Graeme M. Day, Dejan-Kresimir Bučar, Andrew J. Morris, and William Jones, Chem. Eur. J., 22 (29) , 10065 (2016) DOI: 10.1002/chem.201601340
 18. "Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries", Martin Mayo, Kent J. Griffith, Chris J. Pickard and Andrew J. Morris, Chem. Mater., 28 (7) , 2011-2021 (2016) DOI: 10.1021/acs.chemmater.5b04208
 17. "Tracking Sodium-Antimonide Phase Transformations in Sodium-Ion Anodes: Insights from Operando Pair Distribution Function Analysis and Solid-State NMR Spectroscopy", Phoebe K. Allan, John M. Griffin, Ali Darwiche, Olaf J. Borkiewicz, Kamila M. Wiaderek, Karena W. Chapman, Andrew J. Morris, Peter J. Chupas, Laure Monconduit, and Clare P. Grey, J. Am. Chem. Soc., 138 (7) , 2352–2365 (2016) DOI: 10.1021/jacs.5b13273
 16. "Elucidation of the Local and Long-Range Structural Changes that Occur in Germanium Anodes in Lithium-Ion Batteries", Hyeyoung Jung, Phoebe K. Allan, Yan-Yan Hu, Olaf J. Borkiewicz, Xiao-Liang Wang, Wei-Qiang Han, Lin-Shu Du, Chris J. Pickard, Peter J. Chupas, Karena W. Chapman, Andrew J. Morris, and Clare P. Grey, Chem. Mater., 27 (3) , 1031 (2015) DOI: 10.1021/cm504312x
 15. "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 (46) , 16368 (2014) DOI: 10.1021/ja508982p
 14. "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 (5) , 054111 (2014) DOI: 10.1103/PhysRevB.90.054111
 13. "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 (5) , 1477 (2014) DOI: 10.1016/j.cpc.2014.02.013
 12. "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
 11. "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 (17) , 174108 (2013) DOI: 10.1103/PhysRevB.87.174108
 10. "Trapping of He in intrinsic defects in zirconolite", Jack Mulroue, Matthew Watkins, Andrew J. Morris and Dorothy M. Duffy, J. Nucl. Mat., 437 , 261-266 (2013) DOI: 10.1016/j.jnucmat.2013.02.037
 9. "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 (22) , 33, 8330-8333 (2012) DOI: 10.1002/anie.201201843
 8. "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
 7. "Energetics of hydrogen/lithium complexes in silicon analyzed using the Maxwell construction", Andrew J. Morris, C. P. Grey, R. J. Needs, and Chris J. Pickard, Phys. Rev. B, 84 (22) , 224106 (2011) DOI: 10.1103/PhysRevB.84.224106
 6. "Resolving the Different Silicon Clusters in Li12Si7 by 29Si and 6,7Li Solid-State NMR 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
 5. "Ab initio study of intrinsic defects in zirconolite", Jack Mulroue, Andrew J. Morris and Dorothy M. Duffy, Phys. Rev. B, 84 (9) , 094118 (2011) DOI: 10.1103/PhysRevB.84.094118
 4. "Ultracold atoms at unitarity within quantum Monte Carlo", Andrew. J. Morris, P. Lopez Rios, and R. J. Needs., Phys. Rev. A, 81 (3) , 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 (14) , 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 (18) , 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 (15) , 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 (2018) DOI: 10.1016/j.cpc.2017.12.008