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32. Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling

A. Pallipurath, J.M. Skelton, A. Delori, C. Duffy, A. Erxleben and W. Jones, CrystEngComm, (2015), 17, 7684-7692.

 

31. Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics

A.R. Pallipurath, J.M. Skelton, M.R. Warren, N. Kamali, P. McArdle and A. Erxleben, Mol. Pharmaceutics (2015), 12, 3735–3748.

 

30. Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials

J.M. Skelton, D. Loke, T. Lee, and S.R. Elliott, ACS Appl. Mater. Interfaces (2015), 7, 14223–14230.

 

29. Water desalination concept using an ionic rectifier based on a polymer of intrinsic microporosity (PIM). 

E. Madrid, P. Cottis, Y. Rong, A.T. Rogers, J.M. Stone, R. Malpass-Evans, M. Carta, N.B. McKeown, F. Marken, J. Mater. Chem. A (2015), 3, 15849-15853.

 

28. Crystal structure optimisation using an auxiliary equation of state

A.J. Jackson, J.M. Skelton, C.H. Hendon, K.T. Butler, and A. Walsh, J. Chem. Phys. (2015), 143, 184101.

 

27. A new small molecule gelator and 3D framework ligator of lead(II)

 J. V. Knichal, W. J. Gee, A. D. Burrows, P. R. Raithby and C. C. Wilson, CrystEngComm (2015), 17, 8139-8145.

 

26. Structure and Function in Homodimeric Enzymes: Simulations of Cooperative and Independent Functional Motions.

S.A. Wells, M.W. van der Kamp, J.D. McGeagh, A.J. Mulholland, PLoS ONE (2015), 10, e0133372.

 

25. GASP: software for geometric simulations of flexibility in polyhedral and molecular framework structures.

S.A. Wells and A. Sartbaeva, Mol. Sim. (2015), 41, 1409-1421.

 

24. Phase stability and transformations in the halide perovskite CsSnI3.

E.L. da Silva, J. M. Skelton, S. C. Parker, and A.Walsh, Phys. Rev. B (2015), 91, 144107.

 

23. 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), 3, 041102.

 

22. Absorbate-Induced Piezochromism in a Porous Molecular Crystal.

C. H. Hendon, K. E. Wittering, T.-H. Chen, W. Kaveevivitchai, I. Popov, K. T. Butler, C. C. Wilson, D. L. Cruickshank, O.Š. Miljanić and A. Walsh, Nano Lett. (2015), 15, 2149–2154.

 

21. Role of Ethynyl-Derived Weak Hydrogen-Bond Interactions in the Supramolecular Structures of 1D, 2D, and 3D Coordination Polymers Containing 5Ethynyl-1,3-benzenedicarboxylate.

J. V. Knichal, W. J. Gee, A. D Burrows, P. R. Raithby and C. C Wilson, Cryst. Growth Des. (2015), 15, 465–474.

 

20. X-Ray, Spectroscopic and Normal-Mode Dynamics of Calexcitin: Structure-Function Studies of a Neuronal Calcium-Signalling Protein.

P. Erskine, A. Fokas, C. Muriithi, H. Rehman, L. Yates, A. Bowyer, S.Findlow, R.Hagan, J. Werner, A. Miles, S. Wells, S. Wood and J. Cooper, Acta Cryst. (2015), D71, 615-631.

 

19. Solid-state chemistry of glassy antimony oxides.

C-E Kim, J.M Skelton, A. Walsh and A. Soon, J. Mater. Chem. C (2015), 3, 11349-11356.

 

18. A. Chemical principles underpinning the performance of the metal-organic framework HKUST-1.

C. H. Hendon and A. Walsh, Chem. Sci. (2015), 6, 3674–3683.

 

17. Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors.

J.M Skelton, D. Tiana, S.C. Parker, A. Togo, I. Tanaka, and A. Walsh, J. Chem. Phys. (2015), 143, 064710.

 

16. Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide.

F. Brivio, J.M. Frost, J.M. Skelton, A.J. Jackson, O.J. Weber, M.T. Weller, A.R. Goñi, A.M.A. Leguy, P.R.F. Barnes, and Aron Walsh, Phys. Rev. B (2015), 92, 144308.

 

15. Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO4.

R. Crespo-Otero and A. Walsh, J. Phys. Chem. Lett. (2015), 6, 2379–2383.

 

14. Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(2-O,ON)

(1-NO2)]

J. M. Skelton, R. Crespo-Otero, L. E. Hatcher, S. C. Parker, P. R. Raithby and A. Walsh, CrystEngComm (2015), 17, 383-394.

 

13. Electronic Excitations in Molecular Solids: Bridging Theory and Experiment

J. M. Skelton, E.L. da Silva, R. Crespo-Otero, L. E. Hatcher, P. R. Raithby, S. C. Parker and A. Walsh, Faraday Discuss. (2015), 177, 181-202.