Research output per year
Research output per year
- 1 - 50 out of 94 results
Search results
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2025
Accurate Estimation of Diffusion Coefficients and their Uncertainties from Computer Simulation
McCluskey, A. R., Coles, S. W. & Morgan, B., 14 Jan 2025, In: Journal of Chemical Theory and Computation. 21, 1, p. 79-87 9 p.Research output: Contribution to journal › Article › peer-review
Open Access2 Citations (SciVal) -
pengWann: Descriptors of chemical bonding from Wannier functions
Taylor, P. & Morgan, B., 28 Apr 2025, In: The Journal of Open Source Software. 10, 108, 07890.Research output: Contribution to journal › Article › peer-review
Open AccessFile25 Downloads (Pure) -
2024
Correlated Anion-Disorder in Heteroanionic Cubic TiOF2
Legein, C., Morgan, B., Squires, A., Body, M., Li, W., Burbano, M., Salanne, M., Charpentier, T., Borkiewicz, O. & Dambournet, D., 7 Aug 2024, In: Journal of the American Chemical Society. 146, 31, p. 21889-21902 14 p.Research output: Contribution to journal › Article › peer-review
Open Access3 Citations (SciVal)2 Downloads (Pure) -
Enhanced Cycle Life and Expanded Voltage Window in Aqueous Proton Full Cells Using TiO2 Negative Electrodes with Cationic Vacancies
Toorabally, M., Singh, A., Sorriaux, M., Taylor, P., Lantelme, F., Duttine, M., Legein, C., Body, M., Kins, N., Bregiroux, D., Morgan, B., Dambournet, D. & Laberty-Robert, C., 22 Oct 2024, In: Chemistry of Materials. 36, 20, p. 10238-10248 11 p.Research output: Contribution to journal › Article › peer-review
1 Citation (SciVal) -
kinisi: Bayesian analysis of mass transport from molecular dynamics simulations
Mccluskey, A., Squires, A., Coles, S. & Morgan, B., 19 Feb 2024, In: The Journal of Open Source Software. 9, 94, 5984.Research output: Contribution to journal › Article › peer-review
Open AccessFile107 Downloads (Pure) -
Phase segregation and nanoconfined fluid O2 in a lithium-rich oxide cathode
McColl, K., Coles, S., Zarabadi-Poor, P., Morgan, B. & Saiful Islam, M., 13 May 2024, In: Nature Materials. 23, 6, p. 826-833 8 p.Research output: Contribution to journal › Article › peer-review
Open Access32 Citations (SciVal) -
2023
Anion-polarisation–directed short-range-order in antiperovskite Li2FeSO
Coles, S., Falkowski, V., Geddes, H., Pérez, G., Booth, S., Squires, A., O'Rourke, C., McColl, K., Goodwin, A., Cussen, S., Clarke, S., Saiful Islam, M. & Morgan, B., 28 Jun 2023, In: Journal of Materials Chemistry A. 11, 24, p. 13016-13026 11 p.Research output: Contribution to journal › Article › peer-review
Open Access6 Citations (SciVal)1 Downloads (Pure) -
Delocalized electron holes on oxygen in a battery cathode
House, R. A., Rees, G. J., McColl, K., Marie, J. J., Garcia-Fernandez, M., Nag, A., Zhou, K. J., Cassidy, S., Morgan, B. J., Saiful Islam, M. & Bruce, P. G., 16 Feb 2023, In: Nature Energy. 8, 4, p. 351-360 10 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile84 Citations (SciVal)442 Downloads (Pure) -
Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4
Mercadier, B., Coles, S. W., Duttine, M., Legein, C., Body, M., Borkiewicz, O. J., Lebedev, O., Morgan, B. J., Masquelier, C. & Dambournet, D., 1 Nov 2023, In: Journal of the American Chemical Society. 145, 43, p. 23739-23754 16 p.Research output: Contribution to journal › Article › peer-review
Open Access9 Citations (SciVal) -
Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields
Krenzer, G., Klarbing, J., Tolborg, K., Rossignol, H., McCluskey, A., Morgan, B. & Walsh, A., 8 Aug 2023, In: Chemistry of Materials. 35, 15, p. 6133-6140 8 p.Research output: Contribution to journal › Article › peer-review
Open Access7 Citations (SciVal) -
py-sc-fermi: Self-consistent Fermi Energies and Defect Concentrations from Electronic Structure Calculations
Squires, A., Scanlon, D. & Morgan, B., 3 Feb 2023, In: The Journal of Open Source Software. 8, 82, 4962.Research output: Contribution to journal › Article › peer-review
Open Access -
2022
Anharmonic lattice dynamics of superionic lithium nitride
Krenzer, G., Kim, C.-E., Tolborg, K., Morgan, B. & Walsh, A., 7 Feb 2022, In: Journal of Materials Chemistry A. 10, 5, p. 2295-2304 10 p.Research output: Contribution to journal › Article › peer-review
Open Access15 Citations (SciVal) -
Hydride Ion Intercalation and Conduction in the Electride Sr3CrN3
Miaoting, X., Wang, C., Morgan, B. & Burton, L. A., 7 May 2022, In: Journal of Materials Chemistry C. 10, 17, p. 6628-6633Research output: Contribution to journal › Article › peer-review
Open Access12 Citations (SciVal) -
Low Electronic Conductivity of Li7La3Zr2O12 (LLZO) Solid Electrolytes from First Principles
Squires, A., Davies, D., Kim, S., Scanlon, D. O., Walsh, A. & Morgan, B., 31 Dec 2022, In: Physical Review Materials. 6, 8, 085401.Research output: Contribution to journal › Article › peer-review
Open AccessFile100 Downloads (Pure) -
Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes
McColl, K., House, R. A., Rees, G. J., Squires, A., Coles, S., Bruce, P. G., Morgan, B. & Islam, M., 7 Sept 2022, In: Nature Communications. 13, 5275.Research output: Contribution to journal › Article › peer-review
Open Access -
2021
Aliovalent doping response and impact on ionic conductivity in the antiperovskite solid electrolyte Li3OCl
Squires, A., Dean, J. & Morgan, B., 17 Aug 2021, (Submitted) In: Journal of the American Chemical Society.Research output: Contribution to journal › Article › peer-review
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Impact of Solution Chemistry on Growth and Structural Features of Mo-Substituted Spinel Iron Oxides
Haouari, C., Squires, A. G., Berthelot, R., Stievano, L., Sougrati, M. T., Morgan, B. J., Lebedev, O. I., Iadecola, A., Borkiewicz, O. J. & Dambournet, D., 17 May 2021, In: Inorganic Chemistry. 60, 10, p. 7217-7227 11 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile2 Citations (SciVal)135 Downloads (Pure) -
Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites
Morgan, B., 23 Mar 2021, In: Chemistry of Materials. 33, 6, p. 2004-2018 15 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Overscreening and Underscreening in Solid-Electrolyte Grain Boundary Space-Charge Layers
Dean, J., Coles, S., Saunders, W., Mccluskey, A., Wolf, M., Walker, A. & Morgan, B., 24 Sept 2021, In: Physical Review Letters. 127, 13, 135502.Research output: Contribution to journal › Article › peer-review
Open Access7 Citations (SciVal)2 Downloads (Pure) -
Pushing the boundaries of lithium battery research with atomistic modelling on different scales
Morgan, L., Mercer, M., Bhandari, A., Peng, C., Islam, R., Yang, H., Holland, J., Coles, S., Sharpe, R., Walsh, A., Morgan, B., Kramer, D., Islam, M., Hoster, H., Edge, J. & Skylaris, C.-K., 7 Dec 2021, In: Progress in Energy. 4, 012002.Research output: Contribution to journal › Article › peer-review
Open Access20 Citations (SciVal) -
Understanding Fast-Ion Conduction in Solid Electrolytes
Morgan, B. J., 29 Nov 2021, In: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 379, 2211, 20190451.Research output: Contribution to journal › Article › peer-review
Open Access17 Citations (SciVal) -
2020
Atomic Insights into Aluminium-Ion Insertion in Defective Anatase for Batteries
Legein, C., Morgan, B., Fayon, F., Koketsu, T., Ma, J., Body, M., Sarou-Kanian, V., Wei, X., Heggen, M., Borkiewicz, O., Strasser, P. & Dambournet, D., 12 Oct 2020, In: Angewandte Chemie. 59, 43, p. 19247-19253 7 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile30 Citations (SciVal)166 Downloads (Pure) -
Chemical Trends in the Lattice Thermal Conductivity of Li(Ni, Mn, Co)O2 (NMC) Battery Cathodes
Yang, H., Savory, C., Morgan, B., Scanlon, D., Skelton, J. & Walsh, A., 8 Sept 2020, In: Chemistry of Materials. 32, 17, p. 7542-7550 9 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile37 Citations (SciVal)90 Downloads (Pure) -
Descriptors for Electron and Hole Charge Carriers in Metal Oxides
Davies, D., Savory, C., Frost, J. M., Scanlon, D. O., Morgan, B. & Walsh, A., 16 Jan 2020, In: Journal of Physical Chemistry Letters. 11, 2, p. 438-444 7 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile25 Citations (SciVal)111 Downloads (Pure) -
Evidence for a Solid-Electrolyte Inductive Effect in the Superionic Conductor Li10Ge1–xSnxP2S12
Culver, S., Squires, A., Minafra, N., Armstrong, C., Krauskpof, T., Böcher, F., Li, C., Morgan, B. & Zeier, W., 16 Dec 2020, In: Journal of the American Chemical Society. 142, 50, p. 21210-21219 10 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Exploiting Cationic Vacancies for Increased Energy Densities in Dual-Ion Batteries
Koketsu, T., Ma, J., Morgan, B., Body, M., Legein, C., Goddard, P., Borkiewicz, O., Strasser, P. & Dambournet, D., 31 Mar 2020, In: Energy Storage Materials. 25, p. 154-163 10 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile22 Citations (SciVal)87 Downloads (Pure) -
Local charge inhomogeneity and lithium distribution in the superionic argyrodites Li6PS5X (X = Cl, Br, I)
Minafra, N., Kraft, M., Bernges, T., Li, C., Schlem, R., Morgan, B. & Zeier, W., 3 Aug 2020, In: Inorganic Chemistry. 59, 15, p. 11009–11019 11 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile125 Downloads (Pure) -
Low-Cost Descriptors of Electrostatic and Electronic Contributions to Anion Redox Activity in Batteries
Davies, D., Morgan, B., Scanlon, D. & Walsh, A., 21 Jul 2020, In: IOP SciNotes. 1, 2, AB9750.Research output: Contribution to journal › Article › peer-review
Open Access -
Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12
Squires, A., Scanlon, D. O. & Morgan, B., 10 Mar 2020, In: Chemistry of Materials. 32, 5, p. 1876-1886 11 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile49 Citations (SciVal)271 Downloads (Pure) -
2019
Accelerated optimization of transparent, amorphous zinc-tin-oxide thin films for optoelectronic applications
Wahila, M. J., Lebens-Higgins, Z. W., Butler, K., Fritsch, D., Treharne, R. E., Palgrave, R. G., Woicik, J. C., Morgan, B., Walsh, A. & Piper, L. F. J., 1 Feb 2019, In: APL Materials. 7, 2, 022509.Research output: Contribution to journal › Article › peer-review
Open AccessFile29 Citations (SciVal)298 Downloads (Pure) -
An introduction to classical molecular dynamics simulation for experimental scattering users
Mccluskey, A., Grant, R., Symington, A., Snow, T., Doutch, J., Morgan, B., Parker, S. & Edler, K., 1 Jun 2019, In: Journal of Applied Crystallography. 52, 3, p. 665-668 4 p.Research output: Contribution to journal › Article › peer-review
Open Access5 Citations (SciVal)9 Downloads (Pure) -
crystal-torture: A Crystal Tortuosity Module
O'Rourke, C. & Morgan, B., 24 Jun 2019, In: The Journal of Open Source Software. 4, 38, p. 1-4 4 p., 1306.Research output: Contribution to journal › Article › peer-review
Open AccessFile139 Downloads (Pure) -
Highly Anisotropic Thermal Transport in LiCoO2
Yang, H., Yang, J.-Y., Savory, C., Skelton, J., Morgan, B., Scanlon, D. O. & Walsh, A., 19 Sept 2019, In: Journal of Physical Chemistry Letters. 10, 18, p. 5552-5556 5 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile19 Citations (SciVal)282 Downloads (Pure) -
Impact of Anion Vacancies on the Local and Electronic Structures of Iron-Based Oxyfluoride Electrodes
Burbano, M., Duttine, M., Morgan, B., Borkiewicz, O., Chapman, K., Wattiaux, A., Groult, H., Salanne, M. & Dambournet, D., 3 Jan 2019, In: Journal of Physical Chemistry Letters. 10, 1, p. 107-112 6 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile18 Citations (SciVal)199 Downloads (Pure) -
Impact of non-parabolic electronic band structure on the optical and transport properties of photovoltaic materials
Whalley, L. D., Frost, J., Morgan, B. & Walsh, A., 26 Feb 2019, In: Physical Review B : Condensed Matter and Materials Physics. 99, 8, p. 1-11 11 p., 085207.Research output: Contribution to journal › Article › peer-review
Open AccessFile65 Citations (SciVal)440 Downloads (Pure) -
pyscses: a PYthon Space-Charge Site-Explicit Solver
Wellock, G. & Morgan, B., 20 Mar 2019, In: The Journal of Open Source Software. 4, 35, 1209.Research output: Contribution to journal › Article › peer-review
Open Access -
2018
Controlled hydroxy-Fluorination Reaction of Anatase to Promote Mg2+ Mobility in Rechargeable Magnesium Batteries
Ma, J., Koketsu, T., Morgan, B., Legein, C., Body, M., Strasser, P. & Dambournet, D., 16 Sept 2018, In: Chemical Communications. 54, 72, p. 10080-10083 4 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile15 Citations (SciVal)130 Downloads (Pure) -
Inducing High Ionic Conductivity in the Lithium Superionic Argyrodites Li6+xP1-xGexS5I for All-Solid-State Batteries
Kraft, M., Ohni, S., Zinkevich, T., Koerver, R., Culver, S., Fuchs, T., Senyshyn, A., Indris, S., Morgan, B. & Zeier, W., 28 Nov 2018, In: Journal of the American Chemical Society. 140, 47, p. 16330-16339 10 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile399 Citations (SciVal)810 Downloads (Pure) -
Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4
O'Rourke, C. & Morgan, B., 17 Apr 2018, In: Physical Review Materials. 2, 4, p. 1-13 13 p., 045403.Research output: Contribution to journal › Article › peer-review
Open Access16 Citations (SciVal)25 Downloads (Pure) -
Lithium Intercalation in Anatase Titanium Vacancies and the Role of Local Anionic Environment
Ma, J., Li, W., Morgan, B., Światowska, J., Baddour-Hadjean, R., Body, M., Legein, C., Borkiewicz, O., Leclerc, S., Groult, H., Lantelme, F., Laberty-Robert, C. & Dambournet, D., 8 May 2018, In: Chemistry of Materials. 30, 9, p. 3078–3089 12 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile49 Citations (SciVal)237 Downloads (Pure) -
pylj: A teaching tool for classical simulation
Mccluskey, A. R., Morgan, B. J., Edler, K. J. & Parker, S. C., 16 Jul 2018, In: The Journal of Open Source Education. 1, 2, 19.Research output: Contribution to journal › Article › peer-review
Open AccessFile129 Downloads (Pure) -
Role of Spin-Orbit Coupling in the Electronic Structure of IrO2
Das, P. K., Sławińska, J., Vorbornik, I., Fujii, J., Regoutz, A., Kahk, J. ., Scanlon, D. O., Morgan, B. J., McGuinness, C., Plekhanov, E., Di Sante, D., Huang, Y.-S., Chen, R.-S., Rossi, G., Picozzi, S., Branford, W. R., Panaccione, G. & Payne, D. J., 4 Jun 2018, In: Physical Review Materials. 2, 6, 7 p., 065001.Research output: Contribution to journal › Article › peer-review
Open AccessFile16 Citations (SciVal)165 Downloads (Pure) -
The electrochemical storage mechanism in oxy-hydroxyfluorinated anatase for sodium-ion batteries
Li, W., Fukunishi, M., Morgan, B. J., Borkiewicz, O. J., Pralong, V., Maignan, A., Groult, H., Komaba, S. & Dambournet, D., 1 May 2018, In: Inorganic Chemistry Frontiers. 5, 5, p. 1100-1106 7 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile6 Citations (SciVal)482 Downloads (Pure) -
2017
A Reversible Phase Transition for Sodium Insertion in Anatase TiO2
Li, W., Fukunishi, M., Morgan, B., Borkiewicz, O., Chapman, K., Pralong, V., Maignan, A., Lebedev, O., Ma, J., Groult, H., Komaba, S. & Dambournet, D., 28 Feb 2017, In: Chemistry of Materials. 29, 4, p. 1836-1844Research output: Contribution to journal › Article › peer-review
Open AccessFile76 Citations (SciVal)566 Downloads (Pure) -
bsym - A basic symmetry module
Morgan, B., 18 Aug 2017, In: The Journal of Open Source Software. 2, 16, 00307.Research output: Contribution to journal › Article › peer-review
Open Access -
lattice_mc: A Python Lattice-Gas Monte Carlo Module
Morgan, B., 26 May 2017, In: The Journal of Open Source Software. 2, 13, 00247.Research output: Contribution to journal › Article › peer-review
Open AccessFile268 Downloads (Pure) -
Lattice-Geometry Effects in Garnet Solid Electrolytes: A Lattice-Gas Monte Carlo Simulation Study
Morgan, B., 1 Nov 2017, In: Royal Society Open Science. 4, 11, 170824.Research output: Contribution to journal › Article › peer-review
Open AccessFile53 Citations (SciVal)134 Downloads (Pure) -
Reversible magnesium and aluminium ions insertion in cation-deficient anatase TiO2
Koketsu, T., Ma, J., Morgan, B., Body, M., Legein, C., Dachraoui, W., Giannini, M., Demortiere, A., Salanne, M., Dardoize, F., Groult, H., Borkiewicz, O., Chapman, K., Strasser, P. & Dambournet, D., 1 Nov 2017, In: Nature Materials. 16, p. 1142-1148 7 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile407 Citations (SciVal)871 Downloads (Pure) -
Self-consistent hybrid functional calculations: implications for structural, electronic, and optical properties of oxide semiconductors
Fritsch, D., Morgan, B. & Walsh, A., 6 Jan 2017, In: Nanoscale Research Letters. 12, 1, 7 p., 19.Research output: Contribution to journal › Article › peer-review
Open AccessFile40 Citations (SciVal)330 Downloads (Pure) -
2016
Influence of rotational distortions on Li+- and Na+- intercalation in anti-NASICON Fe2(MoO4)3
Zhou, S., Barim, G., Morgan, B. J., Melot, B. C. & Brutchey, R. L., 28 Jun 2016, In: Chemistry of Materials. 28, 2, p. 4492-4500Research output: Contribution to journal › Article › peer-review
Open AccessFile42 Citations (SciVal)304 Downloads (Pure)