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- Lithium Migration Pathways and van der Waals Effects in the LiFeSO4OH Battery Material

C. Eames, J. M. Clark, G. Rousse, J.-M. Tarascon, and M. S. Islam, Chemistry of Materials, 2014

- Rutile MnO2 Surfaces and Vacancy Formation for High Electrochemical and Catalytic Performance

D. A. Tompsett, S. C. Parker , and M. S. Islam, Journal of the American Chemical Society, 2014

- Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells

J. M. Frost, K. T. Butler, F. Brivio, C. H. Hendon, M. van Schilfgaarde, and A. Walsh, Nano Letters, 2014

Previous Publications:


Prof Richard Catlow


Prof Nora de Leeuw


Prof Saiful Islam

- ChemShell – a modular software package for QM/MM simulations

Sebastian Met, Johannes Kästner, Alexey A. Sokol, Thomas W. Keal and Paul Sherwood, WIREs – Comp. Molec. Science, 4, 101 (2014)

- Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers

Federico Brivio, Keith T. Butler, Aron Walsh, and Mark van Schilfgaarde, Phys. Rev. B 89, 155204 (2014)



See publications in 2015, 2016 and 2017