60. Design of a Nanoscale, CMOS-Integrable, Thermal-Guiding Structure for Boolean-Logic and Neuromorphic Computation

D. Loke, J.M. Skelton, T.-C. Chong and S.R. Elliott, ACS Appl. Mater. Interfaces (2016), 8, 34530–34536.


59. Computational Screening of All Stoichiometric Inorganic Materials

D.W. Davies, K.T. Butler, AJ.Jackson, A. Morris, J.M. Frost, J.M. Skelton, A. Walsh, Chem (2016), 1, 617–627.


58. Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites 

A.M.A. Leguy, A.R. Goñi, J.M. Frost, J.M. Skelton, F. Brivio, X. Rodríguez-Martínez, O.J. Weber, A. Pallipurath, M.I. Alonso,  M. Campoy-Quiles, M.T. Weller, J. Nelson, A. Walsh and P.R. F. Barnes, PCCP (2016), 18, 27051-27066.  


57. pH-induced reversal of ionic diode polarity in 300nm thin membranes based on a polymer of intrinsic microporosity.

Y. Rong, Q. Song, K. Mathwig, E. Madrid, D. He, R.G. Niemann, P.J Cameron, S.E.C. Dale, S. Bending, M. Carta, R. Malpass-Evans, N.B. McKeown, F. Marken,  Electrochem. Comm. (2016), 69, 41-45.


56. Polymers of intrinsic microporosity in electrochemistry: Anion uptake and transport effects in thin film electrodes and in free-standing ionic diode membranes.

Y. Rong, A. Kolodziej, E. Madrid, M. Carta, R. Malpass-Evans, N.B. McKeown, F. Marken, J. Electroanal. Chem. (2016), 779, 241-249.


55. Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory

L.D. Whalley, J.M. Skelton, J.M. Frost, and A. Walsh, Phys. Rev. B (2016), 94, 220301(R).


54.  A general forcefield for accurate phonon properties of metal–organic frameworks

J.K. Bristow,  J.M. Skelton,  K.L. Svane,  A. Walsh  and  J.D. Gale, PCCP (2016), 18, 29316-29329.


53. Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite

A.N. Beecher, O.E. Semonin, J.M. Skelton, J.M. Frost, M.W. Terban, H. Zhai, A. Alatas, J.S. Owen, A. Walsh, and S.J.L. Billinge, ACS Energy Lett. (2016), 1, 880–887.


52. Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors

T. Shibuya, J.M. Skelton, A.J. Jackson, K. Yasuoka, A. Togo, I. Tanaka, and A. Walsh, APL Materials (2016), 4, 104809.


51. Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions

J.M. Skelton, L.A. Burton, S.C. Parker, A. Walsh, C.-E. Kim, A. Soon, J. Buckeridge, A.A. Sokol, C.R.A. Catlow, A. Togo, and I. Tanaka, Phys. Rev. Lett. (2016), 117, 075502.


50. Estimation of semiconductor-like pigment concentrations in paint mixtures and their differentiation from paint layers using first-derivative reflectance spectra

A.R. Pallipurath, J.M. Skelton, P. Ricciardi, S.R. Elliott, Talanta (2016), 154, 63–72.


49. Band Alignments, Valence Bands, and Core Levels in the Tin Sulfides SnS, SnS2, and Sn2S3: Experiment and Theory

T.J. Whittles, L.A. Burton, J.M. Skelton, A. Walsh, T.D. Veal, and V.R. Dhanak, Chem. Mater. (2016), 28, 3718–3726.


48. Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66

J.K. Bristow, K.L. Svane, D. Tiana, J.M. Skelton, J.D. Gale, and A. Walsh, J. Phys. Chem. C (2016), 120, 9276–9281.


47.  Computational materials design of crystalline solids

K.T. Butler,  J.M. Frost,  J.M. Skelton, K.L. Svane and A. Walsh, Chem. Soc. Rev. (2016), 45, 6138-6146.


46. Reagentless Electrochemiluminescence from a Nanoparticulate Polymer of Intrinsic Microporosity (PIM-1) Immobilized onto Tin-Doped Indium Oxide

E. Madrid, D.P. He, J.L. Yang, C.F. Hogan, B. Stringer, K.J. Msayib, N.B. McKeown, P.R. Raithby, and F. Marken,  ChemElectroChem (2016), 3, 2160-2164.


45. Ion flow in a zeolitic imidazolate framework results in ionic diode phenomena

E. Madrid, M. A. Buckingham, J. M. Stone, A. T. Rogers, W. J. Gee, A. D. Burrows, P. R. Raithby, V. Celorrio, D. J. Fermin and F. Marken, Chem. Comm. (2016), 52, 2792-2794.


44. An iodine vapour induced cyclisation in a crystalline molecular flask

J. V. Knichal, H. J. Shepherd, C. C. Wilson, P. R. Raithby, W. J. Gee and A. D. Burrows, Angew. Chem. (2016), 55, 5943-5946. 


43. Furnishing amine-functionalized MOFs with the -amidoketone group by post-synthetic modification

W. J. Gee, L. K. Cadman, H. Amer Hamzah, M. F. Mahon, P. R. Raithby and A. D. Burrows, Inorg. Chem. (2016), 55, 10839-10842.


42. Impact of the Alkyne Substitution Pattern and Metalation on the Photoisomerization of Azobenzene-Based Platinum(II) Diynes and Polyynes

R.A. Al-Balushi, A. Haque, M. Jayapal, M.K. Al-Suti, J. Husband, M.S. Khan, J.M. Skelton, K.C. Molloy, and P.R. Raithby, Inorg. Chem. (2016), 55, 10955–10967.


41. Design and Evaluation of a Mesoscale Segmented Flow Reactor (KRAIC)

K. Robertson, P.B. Flandrin, A.R. Klapwijk, and C.C. Wilson, Cryst. Growth Des. (2016), 16, 4759–4764.


40. Raising the (metastable) bar: 100% photo-switching in [Pd(Bu4dien)(NO2)]+ approaches ambient temperature

L. E. Hatcher, CrystEngComm (2016), 18, 4180-4187.


39. Observation of a re-entrant phase transition in the molecular complex tris­(2-3,5-diiso­propyl-1,2,4-triazolato-2N1:N2)trigold(I) under high pressure

C. H. Woodall, J. Christensen, J. M. Skelton, L. E. Hatcher, A. Parlett, P. R. Raithby, A. Walsh, S. C. Parker, C. M. Beavers and S. J. Teat, IUCrJ (2016), 3, 367-376.


38. N-Heterocyclic Carbene Adducts of Molybdenum Tetracarboxylate Complexes

T.P. Robinson, A.L. Johnson, P.R. Raithby, and G. Kociok-Kohn, Organometallics (2016), 35, 2494–2506.


37. Experimental and Theoretical Investigation for the Level of Conjugation in Carbazole-Based Precursors and Their Mono-, Di-, and Polynuclear Pt(II) Complexes

R.A. Al-Balushi, A. Haque, M. Jayapal, M.K. Al-Suti, J. Husband, M.S. Khan, O.F. Koentjoro, K.C. Molloy, J.M. Skelton, and P.R. Raithby, Inorg. Chem. (2016), 55, 6465–6480.


36. Conjugated poly-ynes and poly(metalla-ynes) incorporating thiophene-based spacers for solar cell (SC) applications 

M.S. Khan, M.K. Al-Suti, J. Maharajaa, A. Haquea, R. Al-Balushia, and P.R. Raithby,  J. Organomet. Chem (2016), 812, 13-33. 


35. Toward Controlling the Solid State Valence Tautomeric Interconversion Character by Solvation

M.A. Ribeiro, D.E. Stasiw, P. Pattison, P.R. Raithby, D.A. Shultz, and C.B. Pinheiro, Cryst. Growth Des. (2016), 16, 2385–2393.


34. Modelling flavoenzymatic charge transfer events: development of catalytic indole deuteration strategies

A. T. Murray, J. D. Challinor, C. E. Gulácsy, C. Lujan, L. E. Hatcher, C. R. Pudney, P. R. Raithby, M. P. John and D. R. Carbery, Org. Bio. Chem. (2016), 14, 3787-3792.


33. Magnetic coupling in a hybrid Mn(II) acetylene dicarboxylate

C. H. Hendon, F. Pradaux-Caggiano, L. E. Hatcher, W. J. Gee, C. C. Wilson, K. T. Butler, D. R. Carbery, A. Walsh and B. C. Melot, PCCP (2016), 18, 33329-33334.