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Previous Publications:


Prof Richard Catlow


Prof Nora de Leeuw


Prof Saiful Islam

- Buckeridge et al. Reply

J. Buckeridge, C R. A. Catlow, D. O. Scanlon, T. W. Keal, P. Sherwood, M. Miskufova, A. Walsh, S. M. Woodley, A. A. Sokol, Phys. Rev. Lett., 115, (2015).


- Unusual Mn coordination and redox chemistry in the high capacity borate cathode Li7Mn(BO3)3

Julian Roos, Christopher Eames, Stephen M. Wood, Alexander Whitesideac and M. Saiful Islam, Phys. Chem. Chem. Phys., 17, 22259-22265 (2015)


- Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li4SiO4–Li3PO4 Solid Electrolytes

Yue Deng et al, J. Am. Chem. Soc., 137, 9136-9145 (2015)


- Sodium Ion Diffusion and Voltage Trends in Phosphates Na4M3(PO4)2P2O7 (M = Fe, Mn, Co, Ni) for Possible High-Rate Cathodes

Stephen M. Wood, Chris Eames, Emma Kendrick and M. Saiful Islam, J. Phys. Chem. C, 119, 15935-15941 (2015)


- Physisorption Controls the Conformation and Density of States of an Adsorbed Porphyrin

S. P.  Jarvis, S. Taylor, J. D. Baran, D. Thompson, A. Saywell, B. Mangham, N. R. Champness, J. A.  Larsson and P. Moriarty, J. Phys. Chem. C, 119 (50), 2015


- Ba6−3xNd8+2xTi18O54 Tungsten Bronze: A New High-Temperature n-Type Oxide Thermoelectric

Feridoon Azough, Robert Freer, Stephen R. Yeandel, Jakub D. Baran, Marco Molinari, Stephen C. Parker et al.,  Journal of Electronic Materials, 2015


- Tuning Thermoelectric Properties of Misfit Layered Cobaltites by Chemically Induced Strain

J. D. Baran, M. Molinari, N. Kulwongwit, F. Azough, R. Freer, D. Kepaptsoglou, Q. M. Ramasse, and S. C. Parker, The Journal of Physical Chemistry C, 2015


- Crystal structure and thermoelectric properties of Sr–Mo substituted CaMnO3: A combined experimental and computational study

D Srivastava, F Azough, R Freer, E Combe, R Funahashi, D. M Kepaptsoglou, Q. M Ramasse, M Molinari, SR Yeandel, J. D Baran and S.C Parker, Journal of Materials Chemistry C, 2015


- Measuring the mechanical properties of molecular conformers

S.P Jarvis, S Taylor, J.D Baran, N.R Champness, J.A Larsson, P Moriarty, Nature Communications, 2015


- Gadolinium-Vacancy Clusters in the (111) Surface of Gadolinium-Doped Ceria: A Density Functional Theory Study

X. Aparicio-Anglès, A. Roldan, and N. H. De Leeuw, Chemistry of Materials, 2015


- Density functional theory screening of gas-treatment strategies for stabilization of high energy-density lithium metal anodes

S. Koch, B. J. Morgan, S. Passerini, and G. Teobaldi, Journal of Power Sources, 2015


- Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination

J. Buckeridge, K. T. Butler, C. R.A. Catlow, A. J. Logsdail, D. O. Scanlon, S. A. Shevlin, S. M. Woodley, A. A. Sokol and A. Walsh, Chem. Mater., 2015


- Morphological Features and Band Bending at Nonpolar Surfaces of ZnO

D. Mora-Fonz, J. Buckeridge, A.J. Logsdail, D. O. Scanlon, A. A. Sokol, S. Woodley and C. R. A. Catlow, J. Phys. Chem. C, 2015, 119 (21)


- Phase stability and transformations in the halide perovskite CsSnI3

E. Lora da Silva, J. M. Skelton, S. C. Parker, and A.Walsh, Phys. Rev. B, 2015


- Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4

J. M. Skelton, A. J. Jackson, M. Dimitrievska, S. K. Wallace and A Walsh, APL Materials, 2015


- Ionic transport in hybrid lead iodide perovskite solar cells

C. Eames, J.M Frost, P.RF Barnes, B.C. O’regan, A. Walsh, M S. Islam, Nature Communications, 2015


- Nanocrystals of Cesium Lead Halide Perovskites (CsPbX3, X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut

L. Protesescu, S.Yakunin, M. I. Bodnarchuk, F. Krieg, R. Caputo, C. H. Hendon, R. Yang, A. Walsh, and M. V. Kovalenko, Nano Letters, 2015


- Self-Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites

Aron Walsh, D. O. Scanlon, S. Chen, X. G. Gong and Su-Huai Wei, 2015


- Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals

J. Buckeridge, C.R.A. Catlow, D.O. Scanlon, T.W. Keal, P. Sherwood, M. Miskufova, A. Walsh, S.M. Woodley, and A.A. Sokol, Phys. Rev. Lett., 2015


- Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic-Inorganic Halide Perovskites

A. Walsh, J. Phys. Chem. C, 2015


- Band alignment of the hybrid halide perovskites CH3NH3PbCl3, CH3NH3PbBr3 and CH3NH3PbI3

K.T. Butler, J. M. Frost, and A. Walsh, Materials Horizons, 2015


- Ferroelectric materials for solar energy conversion: photoferroics revisited

K.T. Butler, J. M. Frost, and A. Walsh, Energy & Environmental Science, 2015


- The Cubic Perovskite Structure of Black Formamidinium Lead Iodide, -[HC (NH2) 2] PbI3, at 298 K

M.T Weller, O. J Weber, J. M Frost, A.Walsh, The Journal of Physical Chemistry Letters, 2015


- The dynamics of methylammonium ions in hybrid organic-inorganic perovskite solar cells

A. MA Leguy, J. M. Frost, A. P. McMahon, Vi.Garcia Sakai, W. Kochelmann, C. Law, X.Li, F. Foglia, A. Walsh, Brian C O’Regan, J. Nelson, J. T Cabral, P. RF Barnes, Nature Communications, 2015


- Polaron pair mediated triplet generation in polymer/fullerene blends

S. D. Dimitrov, S. Wheeler, D. Niedzialek, B. C. Schroeder, H. Utzat, J. M. Frost, J. Yao, A. Gillett, P. S Tuladhar, I. McCulloch, J. Nelson, J.R. Durrant, Nature Communications, 2015


- Modular design of SPIRO-OMeTAD analogues as hole transport materials in solar cells

A.T. Murray, J. M. Frost, C. H. Hendon, C.D. Molloy, D. R. Carbery, A. Walsh, Chem. Commun., 2015


- Influence of a nearby substrate on the reorganization energy of hole exchange between dye molecules

F. Manke, J.M. Frost, V. Vaissier, J. Nelson, P. RF Barnes, Phys. Chem. Chem. Phys., 2015


- Models of charge pair generation in organic solar cells

S.Few, J. M. Frost and J. Nelson, Phys. Chem. Chem. Phys., 2015


See publications in 2014, 2016 and 2017.