Publications
Publications in 2024
123. I. Pallikara and J. M. Skelton, "Towards the high-throughput prediction of finite-temperature properties using the quasi-harmonic approximation", Journal of Physics: Condensed Matter 36 (20), 205501 (2024), DOI: 10.1088/1361-648X/ad19a3
122. S. Guillemot, A. Suwardi, N. Kaltsoyannis and J. Skelton, "Impact of crystal structure on the lattice thermal conductivity of the IV-VI chalcogenides", Journal of Materials Chemistry A 12, 2932-2948 (2024), DOI: 10.1039/D3TA05885A, ChemRxiv: 10.26434/chemrxiv-2023-5q2v1
121. Y. Liu, J. M. Skelton, X. Xia, Y. Zhu, D. J. Lewis and R. Freer, "A combined experimental and modelling approach for the evaluation of the thermoelectric properties of Ag-doped SnS", Journal of Materials Chemistry C 12, 508-520 (2024), DOI: 10.1039/D3TC03672C
120. A. Khan, J. Flitcroft and J. Skelton, "Thermoelectric Properties of n-type CaTiO3, SrTiO3 and BaTiO3", Materials Advances 5, 652-664 (2024), DOI: 10.1039/D3MA00624G, ChemRxiv: 10.26434/chemrxiv-2023-q81v4
Publications in 2023
119. J. Flitcroft, A. Althubiani and J. Skelton, "Thermoelectric Properties of the Bismuth Oxychalcogenides Bi2SO2, Bi2SeO2 and Bi2TeO2" (2023), ChemRxiv: 10.26434/chemrxiv-2023-lh90f
118. M. Zhang, J. Flictroft, S. Guillemot and J. Skelton, "Thermoelectric properties of Pnma and R3m GeS and GeSe", Journal of Materials Chemistry C 11, 14833-14847 (2023), DOI: 10.1039/D3TC02938G, ChemRxiv: 10.26434/chemrxiv-2023-8p491
117. M. L. Brown, J. M. Skelton and P. L. A. Popelier, "Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide", Journal of Chemical Theory and Computation 19 (21), 7946-7959 (2023), DOI: 10.1021/acs.jctc.3c00578, ChemRxiv: 10.26434/chemrxiv-2023-qc1h4
116. R. Nabi, J. Staab, A. Mattioni, J. Kragskow, D. Reta, J. Skelton and N. Chilton, "Accurate and efficient spin-phonon coupling and spin dynamics calculations for molecular solids", Journal of the American Chemical Society 145 (45), 24558-24567 (2023), DOI: 10.1021/jacs.3c06015, ChemRxiv: 10.26434/chemrxiv-2023-6q06z
115. A. R. B. J. Lutton-Gething, L. T. Nangkam, J. O. W. Johansson, I. Pallikara, J. M. Skelton, G. F. S. Whitehead, I. Vitorica-Yrezabal and M. P. Attfield, "Breathing Behaviour Modification of Gallium MIL-53 Metal-Organic Frameworks Induced by the Bridging Framework Inorganic Anion", Chemistry: A European Journal 29 (21), e202203773 (2023), DOI: 10.1002/chem.202203773
114. V. S. Parmar, A. M. Thiel, R. Nabi, G. K. Gransbury, M. S. Norre, P. Evans, S. C. Corner, J. M. Skelton, N. F. Chilton, D. P. Mills and J. Overgaard, "Influence of pressure on a dysprosocenium single-molecule magnet", Chemical Communications 59, 2656-2659 (2023), DOI: 10.1039/D2CC06722F
113. M. L. Brown, J. M. Skelton and P. L. A. Popelier, "Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations", The Journal of Physical Chemistry A 127 (7), 1702-1714 (2023), DOI: 10.1021/acs.jpca.2c06566
112. T. Smith, S. Moxon, J. S. Tse, J. M. Skelton, D. J. Cooke, L. J. Gillie, E. L. da Silva, R. M. Harker, M. T. Storr, S. C. Parker and M. Molinari, "Structural dynamics of Schottky and Frenkel defects in CeO2: a density-functional theory study", Journal of Physics: Energy 5 (2023), DOI: 10.1088/2515-7655/acbb29
111. J. Qu, A. Elgendy, R. Cai, M. A. Buckingham, A. A. Papaderakis, H. de Latour, K. Hazeldine, G. F. S. Whitehead, F. Alam, C. T. Smith, D. J. Binks, A. Walton, J. M. Skelton, R. A. W. Dryfe, S. J. Haigh and D. J. Lewis, "A Low‐Temperature Synthetic Route Toward a High‐Entropy 2D Hexernary Transition Metal Dichalcogenide for Hydrogen Evolution Electrocatalysis", Advanced Science 10 (14) (2023), DOI: 10.1002/advs.202204488
110. Y. Liu, P. D. McNaughter, F. Azough, X. Liu, J. M. Skelton, A. V. Kretinin, D. J Lewis and R. Freer, "Enhanced Thermoelectric Performance of Tin (II) Sulfide Thin Films Prepared by Aerosol Assisted Chemical Vapor Deposition", ACS Applied Energy Materials 6 (8), 4462-4474 (2023), DOI: 10.1021/acsaem.3c00608
109. B. Alnami, J. G. C. Kragskow, J. K. Staab, J. M. Skelton and N. F. Chilton, "Structural Evolution of Paramagnetic Lanthanide Compounds in Solution Compared to Time- and Ensemble-Average Structures", Journal of the American Chemical Society" 145 (25), 13632-13639 (2023), DOI: 10.1021/jacs.3c01342
108. J. G. C. Kragskow, A. Mattioni, J. K. Staab, D. Reta, J. M. Skelton and N. F. Chilton, "Spin-phonon coupling and magnetic relaxation in single-molecule magnets", Chemical Society Reviews 52, 4567-4585 (2023), DOI: 10.1039/D2CS00705C
107. N. D. Wood, J. S. Tse, J. M. Skelton, D. J. Cooke, L. J. Gillie, S. C. Parker and M. Molinari, "First principles insights into oxide/polymer composites: SrTiO3/polyaniline/graphene", Journal of Materials Science & Technology 166, 250-260 (2023), DOI: 10.1016/j.jmst.2023.05.019
106. J. S. Tse, J. Grant, J. M. Skelton, L. J. Gillie, R. Zhu, G. L. Pesce, R. J. Ball, S. C. Parker and M. Molinari, "Location of Artinite (Mg2CO3(OH)2·3H2O) within the MgO-CO2-H2O system using ab initio thermodynamics", Physical Chemistry Chemical Physics 25, 18011-18022 (2023), DOI: 10.1039/D3CP00518F
105. M. A. Buckingham, J. M. Skelton and D. J. Lewis, "Synthetic Strategies toward High Entropy Materials: Atoms-to-Lattices for Maximum Disorder", Crystal Growth & Design 23 (10), 6998-7009 (2023), DOI: 10.1021/acs.cgd.3c00712
104. J. Cui, M. Daboczi, Z. Cui, M. Gong, J. Flitcroft, J. Skelton, S. C. Parker and S. Eslava, "BiVO4 Photoanodes Enhanced with Metal Phosphide Co-Catalysts: Relevant Properties to Boost Photoanode Performance", Small 20 (7), 2306757 (2023), DOI: 10.1002/smll.202306757
103. K. M. Ta, D. J. Cooke, L. J. Gillie, S. C. Parker, S. Seal, P. B. Wilson, R. M. Phillips, J. M. Skelton and M. Molinari, "Infrared and Raman Diagnostic Modeling of Phosphate Adsorption on Ceria Nanoparticles", The Journal of Physical Chemistry C 127 (50), 20183-20193 (2023), DOI: 10.1021/acs.jpcc.3c05409
Publications in 2022
102. S. Moxon, J. Skelton, J. S. Tse, J. Flitcroft, A. Togo, D. J. Cooke, E. L. da Silva, R. M. Harker, M. T. Storr, S. C. Parker and M. Molinari, "Structural dynamics of Schottky and Frenkel defects in ThO2: a density-functional theory study", Journal of Materials Chemistry A 10, 1861-1875 (2022), DOI: 10.1039/D1TA10072F
101. J. M. Flitcroft, I. Pallikara and J. M. Skelton, "Thermoelectric Properties of Pnma and Rocksalt SnS and SnSe", Solids 3 (1), 155-176 (2022), DOI: 10.3390/solids3010011
100. A. Sauza-de la Vega, L. J. Duarte, A. F. Silva, J. M. Skelton, T. Rocha-Rinza and P. Popelier, "Towards an Atomistic Understanding of Polymorphism in Molecular Solids", Physical Chemistry Chemical Physics 24, 11278-11294 (2022), DOI: 10.1039/D2CP00457G, ChemRxiv: 10.26434/chemrxiv.14369726
99. I. Pallikara, P. Kayastha, J. M. Skelton and L. D. Whalley, "The Physical Significance of Imaginary Phonon Modes in Crystals", Electronic Structure 4, 13826 (2022), DOI: 10.1088/2516-1075/ac78b3, arXiv: 2203.01244
98. K. Brlec, K. B. Spooner, J. M. Skelton and D. O. Scanlon, "Y2Ti2O5S2 - a promising n-type oxysulphide for thermoelectric applications", Journal of Materials Chemistry A 10, 16813-16824 (2022), DOI: 10.1039/D2TA04160J, ChemRxiv: 10.26434/chemrxiv-2022-zk09d
97. E. Lora da Silva, J. M. Skelton, P. Rodríguez-Hernández, A. Muñoz, M. C. Santos, D. Martínez-Garcia, R. Vilaplana and F. J. Manjón, "A theoretical study of the Pnma and R-3m phases of Sb2S3, Bi2S3 and Sb2Se3", Journal of Materials Chemistry C 10, 15061-15074 (2022), DOI: 10.1039/D2TC01484J, arXiv: 1904.09181
96. L. E. Hatcher, M. R. Warren, J. M. Skelton, A. R. Pallipurath, L. K. Saunders, D. R. Allan, P. Hathaway, G. Crevatin, D. Omar, B. H. Williams, B. A. Coulson, C. C. Wilson and P. R. Raithby, "LED-pump-X-ray-multiprobe crystallography for sub-second timescales", Nature Communications Chemistry 5, 102 (2022), DOI: 10.1038/s42004-022-00716-1
95. B. Ward-O’Brien, P. D. McNaughter, R. Cai, A. Chattopadhyay, J. M. Flitcroft, C. T. Smith, D. J. Binks, J. M. Skelton, S. J. Haigh and D. J. Lewis, "Quantum Confined High-Entropy Lanthanide Oxysulfide Colloidal Nanocrystals", Nano Letters 22 (20), 8045-8051 (2022), DOI: 10.1021/acs.nanolett.2c01596
94. B. Wei, J. M. Flitcroft and J. M. Skelton, "Structural Dynamics, Phonon Spectra and Thermal Transport in the Silicon Clathrates", Molecules 27 (16), 6431 (2022), DOI: 10.3390/molecules27196431
Publications in 2021
93. J. Tang and J. M. Skelton, "Impact of noble-gas filler atoms on the lattice thermal conductivity of CoSb3 skutterudites: first-principles modelling", Journal of Physics: Condensed Matter 33 (16), 164002 (2021), DOI: 10.1088/1361-648X/abd8b8, ChemRxiv: 10.26434/chemrxiv.13227836
92. A. R. Pallipurath, J. M. Skelton, A. Britton, E. A. Willneff and S. L. M. Schroeder, "Bulk and Surface Conformations in Solid-State Lovastatin: Spectroscopic and Molecular Dynamics Studies", Crystals 11 (5), 509 (2021), DOI: 10.3390/cryst11050509
91. I. J. Al-Busaidi, A. Haque, R. A. Al-Balushi, J. A. Rather, A. Munam, R. Ilmi, P. R. Raithby, Y. Zhang, Y. Fu, Z. Xie, S. Chen, S. M. Islam, W.-Y. Wong, J. M. Skelton and M. S. Khan, "Synthesis, characterization, and optoelectronic properties of phenothiazine-based organic co-poly-ynes", New Journal of Chemistry 45, 15082-15095 (2021), DOI: 10.1039/D1NJ00925G
90. J. M. Skelton, "Approximate models for the lattice thermal conductivity of alloy thermoelectrics", Journal of Materials Chemistry C 9, 11772-11787 (2021), DOI: 10.1039/D1TC02026A, ChemRxiv: 10.26434/chemrxiv.14540358
89. J. G. Lee, A. B. Naden, C. D. Savaniu, P. A. Connor, J. L. Payne, J. M. Skelton, A. S. Gibbs, J. Hui, S. C. Parker and J. T. S. Irvine, "Use of Interplay between A-Site Non-Stoichiometry and Hydroxide Doping to Deliver Novel Proton-Conducting Perovskite Oxides", Advanced Energy Materials 11 (37), 2101337 (2021), DOI: 10.1002/aenm.202101337
88. W. Rahim, J. M. Skelton and D. O. Scanlon, "Ca4Sb2O and Ca4Bi2O: Two Promising Mixed-AnionThermoelectrics", Journal of Materials Chemistry A 9, 20417-20435 (2021), DOI: 10.1039/D1TA03649A, ChemRxiv: 10.26434/chemrxiv.14541801
87. J. Tse, A. Aziz, J. M. Flitcroft, J. M. Skelton, L. J. Gillie, S. C. Parker, D. J. Cooke and M. Molinari, "Unraveling the Impact of Graphene Addition to Thermoelectric SrTiO3 and La-Doped SrTiO3 Materials: A Density Functional Theory Study", ACS Applied Materials & Interfaces 13 (34), 41303-41314 (2021), DOI: 10.1021/acsami.1c10865
86. I. Pallikara and J. Skelton, "Phase Stability of the Tin Monochalcogenides SnS and SnSe: A Quasi-Harmonic Lattice-Dynamics Study", Physical Chemistry Chemical Physics 23, 19219-19236 (2021), DOI: 10.1039/D1CP02597J, ChemRxiv: 10.26434/chemrxiv.14187689
85. M. J. Smiles, J. M. Skelton, H. Shiel, L. A. H. Jones, J. E. N. Swallow, H. J. Edwards, P. A. E. Murgatroyd, T. J. Featherstone, P. K. Thakur, T.-L. Lee, V. R. Dhanak and T. D. Veal, "Ge 4s2 lone pairs and band alignments in GeS and GeSe for photovoltaics", Journal of Materials Chemistry A 9, 22440-22452 (2021), DOI: 10.1039/D1TA05955F
84. J. Cen, I. Pallikara and J. Skelton, "Structural Dynamics and Thermal Transport in Bismuth Chalcogenide Alloys", Chemistry of Materials 33 (21), 8404-8417 (2021), DOI: 10.1021/acs.chemmater.1c02777, ChemRxiv: 10.33774/chemrxiv-2021-8487n
Publications in 2020
83. A. Pallipurath, F. Civati, J. Skelton, D. Keeble, C. Crowley, M.-E. Crowley, P. McArdle and A. Erxleben, "Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates" (2020), ChemRxiv: 10.26434/chemrxiv.12837524
82. R. X. Yang, J. Skelton, E. L. Da Silva, J. M. Frost and A. Walsh, "Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites", The Journal of Chemical Physics 152, 10691 (2020), DOI: 10.1063/1.5131575, ChemRxiv: 10.26434/chemrxiv.9976868
81. J. M. Skelton, "Lattice dynamics of Pnma Sn(S1-xSex) solid solutions: energetics, phonon spectra and thermal transport", Journal of Physics: Energy 2 (2), 10758 (2020), DOI: 10.1088/2515-7655/ab7839, arXiv: 2001.11311
80. A. Chiesa, F. Cugini, R. Hussain, E. Macaluso, G. Allodi, E. Garlatti, M. Giansiracusa, C. A. P. Goodwin, F. Ortu, D. Reta, J. M. Skelton, T. Guidi, P. Santini, M. Solzi, R. De Renzi, D. P. Mills, N. F. Chilton and S. Carretta, "Understanding magnetic relaxation in single-ion magnets with high blocking temperature", Physical Review B 101, 174402 (2020), DOI: 10.1103/PhysRevB.101.174402
79. J. M. Skelton, D. S. D. Gunn, S. Metz and S. C. Parker, "Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductors", Journal of Chemical Theory and Computation 16 (6), 3543-3557 (2020), DOI: 10.1021/acs.jctc.9b01218
78. L. A. H. Jones, W. M. Linhart, N. Fleck, J. E. N. Swallow, P. A. E. Murgatroyd, H. Shiel, T. J. Featherstone, M. Smiles, P. K. Thakur, T.-L. Lee, L. J. Hardwick, J. Alaria, F. Jäckel, R. Kudrawiec, L. A. Burton, A. Walsh, J. M. Skelton, T. D. Veal and V. R. Dhanak, "Sn 5s2 lone pairs and the electronic structure of tin sulphides: A photoreflectance, high-energy photoemission, and theoretical investigation", Physical Review Materials 4, 31106 (2020), DOI: 10.1103/PhysRevMaterials.4.074602
77. W. Rahim, J. M. Skelton, C. N. Savory, I. R. Evans, J. S. O. Evans, A. Walsh and D. O. Scanlon, "Polymorph exploration of bismuth stannate using first-principles phonon mode mapping", Chemical Science 11, 7904-7909 (2020), DOI: 10.1039/D0SC02995E, ChemRxiv: 10.26434/chemrxiv.12318752
76. H. Yang, C. Savory, B. Morgan, D. Scanlon, J. Skelton and A. Walsh, "Chemical Trends in the Lattice Thermal Conductivity of Li(Ni, Mn, Co)O2 (NMC) Battery Cathodes", Chemistry of Materials 32 (17), 7542-7550 (2020), DOI: 10.1021/acs.chemmater.0c02908, ChemRxiv: 10.26434/chemrxiv.12320033
75. W. Rahim, J. Skelton and D. Scanlon, "α-Bi2Sn2O7: a potential room temperature n-type oxide thermoelectric", Journal of Materials Chemistry A 8, 16405-16420 (2020), DOI: 10.1039/D0TA03945D, ChemRxiv: 10.26434/chemrxiv.12420242
74. A. Haque, R. Al-Balushi, I. J. Al-Busaidi, N. K. Al-Rasbi, S. Al-Bahri, M. K. Al-Suti, M. S. Khan, O. K. Abou-Zied, J. M. Skelton and P. R. Raithby, "Two Is Better than One? Investigating the Effect of Incorporating Re(CO)3Cl Side Chains into Pt(II) Diynes and Polyynes", Inorganic Chemistry 60 (2), 745-759 (2020), DOI: 10.1021/acs.inorgchem.0c02747
73. E. Lora da Silva, M. C. Santos, J. M. Skelton, T. Yang, T. Santos, S. C. Parker and A. Walsh, "Electronic and Phonon Instabilities in Bilayer Graphene under Applied External Bias", Materials Today: Proceedings 20, 373-382 (2020), DOI: 10.1016/j.matpr.2019.10.076, arXiv: 1809.06555
72. L. E. Hatcher, M. R. Warren, A. R. Pallipurath, L. K. Saunders and J. M. Skelton, "Watching Photochemistry Happen: Recent Developments in Dynamic Single-Crystal X-Ray Diffraction Studies" in D. M. P. Mingos and P. R. Raithby (eds.), "21st Century Challenges in Chemical Crystallography I: History and Technical Developments", Structure and Bonding 185 (2020), Springer Nature: Switzerland, DOI: 10.1007/978-3-030-64743-8, ISBN: 978-3-030-64742-1 (hardcover), 978-3-030-64745-2 (softcover), 978-3-030-64743-8 (online)
Publications in 2019
71. A. R. Pallipurath, J. M. Skelton, A. Erxleben and P. McArdle, "Shining light on growth-dependent surface chemistry of organic crystals: a polarised Raman spectroscopic and computational study of aspirin", Crystal Growth & Design 19 (2), 1288-1298 (2019), DOI: 10.1021/acs.cgd.8b01693
70. L. E. Hatcher, J. M. Skelton, M. R. Warren and P. R. Raithby, "Photocrystallographic Studies on Transition Metal Nitrito Metastable Linkage Isomers: Manipulating the Metastable State", Accounts of Chemical Research 52 (4), 1079-1088 (2019), DOI: 10.1021/acs.accounts.9b00018
69. C. L. Jones, J. M. Skelton, S. C. Parker, P. R. Raithby, A. Walsh, C. C. Wilson and L. H. Thomas, "Living in the salt-cocrystal continuum: indecisive organic complexes with thermochromic behaviour", CrystEngComm 21, 1626-1634 (2019), DOI: 10.1039/C8CE02066C
68. A. Nearchou, M.-L. U. Cornelius, J. M. Skelton, Z. L. Jones, A. B. Cairns, I. E. Collings, P. R. Raithby, S. A. Wells and A. Sartbaeva, "Intrinsic Flexibility of the EMT Zeolite Framework under Pressure", Molecules 24 (3), 641 (2019), DOI: 10.3390/molecules24030641, ChemRxiv: 10.26434/chemrxiv.7588733
67. D. S. D. Gunn, J. M. Skelton, L. A. Burton, S. Metz and S. C. Parker, "Thermodynamics, Electronic Structure, and Vibrational Properties of Snn(S1-xSex)m Solid Solutions for Energy Applications", Chemistry of Materials 31 (10), 3672-3685 (2019), DOI: 10.1021/acs.chemmater.9b00362
66. D. Davies, K. Butler, A. J Jackson, J. Skelton, K. Morita and A. Walsh, "SMACT: Semiconducting Materials by Analogy and Chemical Theory", The Journal of Open Source Software 4 (38), 1361 (2019), DOI: 10.21105/joss.01361
65. H. Yang, J.-Y. Yang, C. N. Savory, J. M. Skelton, B. J. Morgan, D. O. Scanlon and A. Walsh, "Highly Anisotropic Thermal Transport in LiCoO2", The Journal of Physical Chemistry Letters 10 (18), 5552-5556 (2019), DOI: 0.1021/acs.jpclett.9b02073, ChemRxiv: 10.26434/chemrxiv.8874404
64. K. T Butler, P. Vervoorts, M. G. Ehrenreich, J. Armstrong, J. M. Skelton and G. Kieslich, "Experimental Evidence for Vibrational Entropy as Driving Parameter of Flexibility in the Metal-Organic Framework ZIF-4 (Zn)", Chemistry of Materials 31 (20), 8366-8372 (2019), DOI: 10.1021/acs.chemmater.9b01908
63. A. J. Clough, N. M. Orchanian, J. M. Skelton, A. J. Neer, S. A. Howard, C. A. Downes, L. F. J. Piper, A. Walsh, B. C. Melot and S. C. Marinescu, "Room Temperature Metallic Conductivity in a Metal-Organic Framework Induced by Oxidation", Journal of the American Chemical Society 141 (41), 16323-16330 (2019), DOI: 10.1021/jacs.9b06898
62. N. Bannister, J. Skelton, G. Kociok-Köhn, T. Batten, E. Da Como and S. Crampin, "Lattice vibrations of γ- and β-coronene from Raman microscopy and theory", Physical Review Materials 3 (12), 125601 (2019), DOI: 10.1103/PhysRevMaterials.3.125601, arXiv: 1910.04101
61. F. Belviso, V. E. P. Claerbout, A. Comas-Vives, N. S. Dalal, F.-R. Fan, A. Filippetti, V. Fiorentini, L. Foppa, C. Franchini, B. Geisler, L. M. Ghiringhelli, A. Groß, S. Hu, J. Íñiguez, S. K. Kauwe, J. L. Musfeldt, P. Nicolini, R. Pentcheva, T. Polcar, W. Ren, F. Ricci, F. Ricci, H. S. Sen, J. M. Skelton, T. D. Sparks, A. Stroppa, A. Urru, M. Vandichel, P. Vavassori, H. Wu, K. Yang, H. J. Zhao, D. Puggioni, R. Cortese and A. Cammarata, "Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications", Inorganic Chemistry 58 (22), 14939-14980 (2019), DOI: 10.1021/acs.inorgchem.9b01785
Publications in 2018
60. D. W. Davies, K. T. Butler, J. M. Skelton, C. Xie, A. R. Oganov and A. Walsh, "Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure", Chemical Science 9, 1022-1030 (2018), DOI: 10.1039/C7SC03961A
59. L. E. Hatcher, J. M. Skelton, M. R. Warren, C. Stubbs, E. L. da Silva and P. R. Raithby, "Monitoring Dynamic Photo-switching in Metastable Linkage Isomers: A Crystallographic Kinetic Study of [Pd(Bu4dien)NO2]BPh4", Physical Chemistry Chemical Physics 20, 5874-5886 (2018), DOI: 10.1039/C7CP05422J
58. K. Kobayashi, J. M. Skelton, Y. Saito, S. Shindo, M. Kobata, P. Fons, A. V. Kolobov, S. Elliott, D. Ando and Y. Sutou, "Understanding the fast phase-change mechanism of tetrahedrally bonded Cu2GeTe3: Comprehensive analyses of electronic structure and transport phenomena", Physical Review B 97 (19), 195105 (2018), DOI: 10.1103/PhysRevB.97.195105
57. G. Kieslich, J. M. Skelton, J. Armstrong, Y. Wu, F. Wei, K. L. Svane, A. Walsh and K. T. Butler, "Hydrogen Bonding versus Entropy: Revealing the Underlying Thermodynamics of the Hybrid Organic−Inorganic Perovskite [CH3NH3]PbBr3", Chemistry of Materials 30, 8782-8788 (2018), DOI: 10.1021/acs.chemmater.8b03164
56. A. Gold-Parker, P. M. Gehring, J. M. Skelton, I. C. Smith, D. Parshall, J. M. Frost, H. I. Karunadasa, A. Walsh and M. F. Toney, "Acoustic phonon lifetimes limit thermal transport in methylammonium lead iodide", Proceedings of the National Academy of Sciences of the United States of America 115 (47), 11905-11910 (2018), DOI: 10.1073/pnas.1812227115, arXiv: 1807.06679
55. D. K. Loke, J. M. Skelton, T. H. Lee, R. Zhao, T.-C. Chong and S. R. Elliott, "Ultrafast Nanoscale Phase-Change Memory Enabled By Single-Pulse Conditioning", ACS Applied Materials & Interfaces 10 (49), 41855-41860 (2018), DOI: 10.1021/acsami.8b16033
Publications in 2017
54. J. M. Skelton, L. A. Burton, F. Oba and A. Walsh, "Chemical and Lattice Stability of the Tin Sulfides", The Journal of Physical Chemistry C 121 (12), 6446-6454 (2017), DOI: 10.1021/acs.jpcc.6b12581, arXiv: 1703.00361
53. J. M. Skelton, L. A. Burton, F. Oba and A. Walsh, "Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor", APL Materials 5 (3), 15425 (2017), DOI: 10.1063/1.4977868
52. J. V. Knichal, W. J. Gee, C. A. Cameron, J. M. Skelton, K. J. Gagnon, S. J. Teat, C. C. Wilson, P. R. Raithby and A. D. Burrows, "Exploring Structure-Property Relationships of Silver 4-(Phenylethynyl)pyridine Complexes", European Journal of Inorganic Chemistry 2017 (13), 1855-1867 (2017), DOI: 10.1002/ejic.201601298
51. J. M. Skelton, L. A. Burton, A. J. Jackson, F. Oba, S. C. Parker and A. Walsh, "Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport", Physical Chemistry Chemical Physics 19, 12452-12465 (2017), DOI: 10.1039/C7CP01680H
50. W. J. Gee, K. Robertson and J. M. Skelton, "Anion...π Interactions and Metastability: Structural Transformations in a Silver-Pyrazine Network", European Journal of Inorganic Chemistry 2017 (19), 2628-2636 (2017), DOI: 10.1002/ejic.201700505
49. A. J. Clough, J. M. Skelton, C. A. Downes, A. De la Rosa, J. W. Yoo, A. Walsh, B. C. Melot and S. C. Marinescu, "Metallic Conductivity in a Two-Dimensional Cobalt Dithiolene Metal-Organic Framework", Journal of the American Chemical Society 139 (31), 10863-10867 (2017), DOI: 10.1021/jacs.7b05742
48. Y. Saito, Y. Sutou, P. Fons, S. Shindo, X. Kozina, J. M. Skelton, A. V. Kolobov and K. Kobayashi, "Electronic structure of transition-metal based Cu2GeTe3 phase change material: Revealing the key role of Cu d electrons", Chemistry of Materials 29 (17), 7440-7449 (2017), DOI: 10.1021/acs.chemmater.7b02436
47. R. Yang, J. M. Skelton, E. L. da Silva, J. M. Frost and A. Walsh, "Spontaneous Octahedral Tilting in the Cubic Inorganic Caesium Halide Perovskites CsSnX3 and CsPbX3 (X = F, Cl, Br, I)", The Journal of Physical Chemistry Letters 8 (19), 4720-4726 (2017), DOI: 10.1021/acs.jpclett.7b02423, arXiv: 1708.00499
46. D. Zhao, J. M. Skelton, H. Hu, C. La-o-vorakiat, J.-X. Zhu, R. A. Marcus, M.-E. Michel-Beyerle, Y. M. Lam, A. Walsh and E. E. M. Chia, "Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH3NH3PbBr3 using terahertz time-domain spectroscopy", Applied Physics Letters 111, 201903 (2017), DOI: 10.1063/1.4993524
45. M. J. Bryant, J. M. Skelton, L. E. Hatcher, C. Stubbs, E. Madrid, A. R. Pallipurath, L. H. Thomas, C. H. Woodall, J. Christensen, S. Fuertes, T. P. Robinson, C. M. Beavers, S. J. Teat, M. R. Warren, F. Pradaux-Caggiano, A. Walsh, F. Marken, D. R. Carbery, S. C. Parker, N. B. McKeown, R. Malpass-Evans, M. Carta and P. R. Raithby, "A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer-based chemical sensors", Nature Communications 8, 1800 (2017), DOI: 10.1038/s41467-017-01941-2
Publications in 2016
44. L. A. Burton, T. J. Whittles, D. Hesp, W. M. Linhart, J. M. Skelton, B. Hou, R. F. Webster, G. O'Dowd, C. Reece, D. Cherns, D. J. Fermin, T. D. Veal, V. R. Dhanak and A. Walsh, "Electronic and optical properties of single crystal SnS2: an earth-abundant disulfide photocatalyst", Journal of Materials Chemistry A 4, 1312-1318 (2016), DOI: 10.1039/C5TA08214E
43. A. Pallipurath, J. Skelton, P. Ricciardi and S. Elliott, "Estimation of semiconductor-like pigment concentrations in paint mixtures and their differentiation from paint layers using first-derivative reflectance spectra", Talanta 154, 63-72 (2016), DOI: 10.1016/j.talanta.2016.03.052
42. K. T. Butler, J. M. Frost, J. M. Skelton, K. L. Svane and A. Walsh, "Computational Materials Design of Crystalline Solids", Chemical Society Reviews 45, 6138-6146 (2016), DOI: 10.1039/C5CS00841G
41. J. Bristow, K. Svane, D. Tiana, J. Skelton, J. Gale and A. Walsh, "Free Energy of Ligand Removal in the Metal-Organic Framework UiO-66", The Journal of Physical Chemistry C 120 (17), 9276-9281 (2016), DOI: 10.1021/acs.jpcc.6b01659, arXiv: 1602.0613
40. T. Whittles, L. Burton, J. Skelton, A. Walsh, T. Veal and V. Dhanak, "Band Alignments, Valence Bands and Core Levels in the Tin Sulfides SnS, SnS2 and Sn2S3: Experiment and Theory", Chemistry of Materials 28 (11), 3718-3726 (2016), DOI: 10.1021/acs.chemmater.6b00397
39. R. 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, "Experimental and Theoretical Investigation for Level of Conjugation in Carbazole-based Precursors and their Mono-, Di- and Polynuclear Pt(II) Complexes", Inorganic Chemistry 55 (13), 6465-6480 (2016), DOI: 10.1021/acs.inorgchem.6b00523
38. A. M. A. Leguy, A. R. Goñi, J. M. Frost, J. 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, "Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites", Physical Chemistry Chemical Physics 18, 27051-27066 (2016), DOI: 10.1039/C6CP03474H, arXiv: 1606.01841
37. T. Shibuya, J. M. Skelton, A. J. Jackson, K. Yasuoka, A. Togo, I. Tanaka and A. Walsh, "Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors", APL Materials 4, 104809 (2016), DOI: 10.1063/1.4955401, arXiv: 1606.04914
36. 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, "Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions", Physical Review Letters 117, 31554 (2016), DOI: 10.1103/PhysRevLett.117.075502, arXiv: 1602.03762
35. C. H. Woodall, J. Christensen, J. M. Skelton, L. E. Hatcher, A. Parlett, P. R. Raithby, A. Walsh, S. C. Parker, C. M. Beavers, S. J. Teat, M. Intissar, C. Reber and D. R. Allan, "Observation of a re-entrant phase transition in the molecular complex tris(μ2-3,5-diisopropyl-1,2,4-triazolato-κ2N1:N2)tri-gold(I) under high pressure", IUCrJ 3 (5), 367-376 (2016), DOI: 10.1107/S2052252516013129
34. 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, "Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite", ACS Energy Letters 1 (4), 880-887 (2016), DOI: 10.1021/acsenergylett.6b00381, arXiv: 1606.09267
33. J. K. Bristow, J. M. Skelton, K. L. Svane, A. Walsh and J. D. Gale, "A general forcefield for accurate phonon properties of metal-organic frameworks", Physical Chemistry Chemical Physics 18, 29316-29329 (2016), DOI: 10.1039/C6CP05106E, arXiv: 1607.07285
32. K. T. Butler, A. J. Jackson, D. W. Davies, A. Morris, J. M. Frost, J. M. Skelton and A. Walsh, "Computer Screening of All Inorganic Materials", Chem 1, 617-627 (2016), DOI: 10.1016/j.chempr.2016.09.010
31. R. Al-Balushi, A. Haque, M. Jayapal, M. Al-Suti, J. Husband, M. Khan, J. Skelton, K. Molloy and P. Raithby, "Impact of the Alkyne Substitution Pattern and Metallation on the Photoisomerization of Azobenzene-Based Platinum(II) Diynes and Polyynes", Inorganic Chemistry 55 (21), 10955-10967 (2016), DOI: 10.1021/acs.inorgchem.6b01509
30. D. Loke, J. M. Skelton, T. C. Chong and S. R. Elliott, "Design Of A Nanoscale, CMOS-Integrable, Thermal-Guiding Structure For Boolean-Logic And Neuromorphic Computation", ACS Applied Materials & Interfaces 8 (50), 34530-34536 (2016), DOI: 10.1021/acsami.6b10667
29. L. D. Whalley, J. M. Skelton, J. M. Frost and A. Walsh, "Phonon anharmonicity, lifetimes and thermal transport in CH3NH3PbI3 from many-body perturbation theory", Physical Review B 94 (22), 220301(R) (2016), DOI: 10.1103/PhysRevB.94.220301, arXiv: 1609.00825
Publications in 2015
28. J. M. Skelton, R. Crespo-Otero, L. E. Hatcher, S. C. Parker, P. R. Raithby and A. Walsh, "Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2]-O,ON)(η1-NO2)]", CrystEngComm 17, 383-394 (2015), DOI: 10.1039/C4CE01411A
27. J. M. Skelton, A. J. Jackson, M. Dimitrievska, S. K. Wallace and A. Walsh, "Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4", APL Materials 3, 16962 (2015), DOI: 10.1063/1.4917044
26. E. L. da Silva, J. M. Skelton, S. C. Parker and A. Walsh, "Phase stability and transformations in the halide perovskite CsSnI3", Physical Review B 91, 144107 (2015), DOI: 10.1103/PhysRevB.91.144107
25. J. M. Skelton, D. Loke, T. H. Lee and S. R. Elliott, "Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials", ACS Applied Materials & Interfaces 7 (26), 14223-14230 (2015), DOI: 10.1021/acsami.5b01825
24. A. Pallipurath, J. Skelton, S. Bucklow and S. Elliott, "A chemometric study of ageing in lead-based paints", Talanta 144, 977-985 (2015), DOI: 10.1016/j.talanta.2015.07.037
23. J. M. Skelton, D. Tiana, S. C. Parker, A. Togo, I. Tanaka and A. Walsh, "Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors", The Journal of Chemical Physics 143, 27080 (2015), DOI: 10.1063/1.4928058
22. A. R. Pallipurath, J. M. Skelton, M. Warren, N. Kamali, P. McArdle and A. Erxleben, "Sulfamerazine: Understanding the influence of slip-planes in polymorphic phase-transformation through X-ray crystallographic studies and ab initio lattice dynamics", Molecular Pharmaceutics 12, 3735-3748 (2015), DOI: 10.1021/acs.molpharmaceut.5b00504
21. A. R. Pallipurath, J. M. Skelton, A. Delori, C. Duffy, A. Erxleben and W. Jones, "Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling", CrystEngComm 17, 7684-7692 (2015), DOI: 10.1039/C5CE01644D
20. C. E. Kim, J. Skelton, A. Walsh and A. Soon, "Solid-state chemistry of glassy antimony oxides", Journal of Materials Chemistry C 3, 11349-11356 (2015), DOI: 10.1039/C5TC02191J, arXiv: 1509.08192
19. 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 A. Walsh, "Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal and cubic phases of methylammonium lead iodide", Physical Review B 92, 144308 (2015), DOI: 10.1103/PhysRevB.92.144308, arXiv: 1504.07508
18. A. J. Jackson, J. M. Skelton, C. H. Hendon, K. T. Butler and A. Walsh, "Crystal structure optimisation using an auxiliary equation of state", The Journal of Chemical Physics 143, 184101 (2015), DOI: 10.1063/1.4934716, arXiv: 1507.08815
17. J. M. Skelton, E. L. da Silva, R. Crespo-Otero, L. E. Hatcher, P. R. Raithby, S. C. Parker and A. Walsh, "Electronic excitations in molecular solids: bridging theory and experiment", Faraday Discussions 177, 181-202 (2015), DOI: 10.1039/C4FD00168K
16. K. Dhoke, M. Zanni, U. Harbola, R. K. Venkatraman, E. Arunan, K.-C. Lin, A. Nenov, J. Skelton, R. J. D. Miller, J. D. Hirst, V. Aquilanti, J. R. Helliwell, S. Keshavamurthy, S. Ramesh, M. Ashfold, A. Pallipurath, P. R. Chowdhury, S. Mukhopadhyay, Jemmis E. D., H. Medhi, D. Goswami, P. Halder, W. Junge, M. Hariharan, S. K. Singh, S. Umapathy, A. Lakshmannam, M. M. Nielsen, S. Aravamudhan, V. Deckert, K. Ghiggino, K. Tominaga and A. Edwards, "Dynamics of chemical bond: general discussion", Faraday Discussions 177, 121-154 (2015), DOI: 10.1039/C5FD90016F
15. M. Zanni, Jemmis E. D., S. Aravamudhan, A. Pallipurath, E. Arunan, C. Schnedermann, A. K. Mishra, M. Warren, J. D. Hirst, F. John, R. Pal, J. R. Helliwell, K. Moirangthem, S. Chakraborty, A. G. Dijkstra, P. R. Chowdhury, K. Ghiggino, R. J. D. Miller, S. Meech, H. Medhi, M. Hariharan, F. Ariese, A. Edwards, A. R. Mallia, S. Umapathy, M. M. Nielsen, N. Hunt, Z.-Y. Tian, J. Skelton, G. Sankar and D. Goswami, "Time and Space resolved Methods: general discussion", Faraday Discussions 177, 263-292 (2015), DOI: 10.1039/C5FD90017D
14. J. M. Skelton, T. H. Lee and S. R. Elliott, "Ab Initio Molecular-Dynamics Simulations of Doped Phase-Change Materials" in C. Massobrio, J. Du, M. Bernasconi and P. S. Salmon (eds.), "Molecular Dynamics Simulations of Disordered Materials: From Network Glasses to Phase-Change Memory Alloys", Springer Series in Materials Science 215 (2015), Springer: Switzerland, DOI: 10.1007/978-3-319-15675-0_16, ISBN: 978-3-319-15675-3 (print), 978-3-319-15675-0 (online)
Publications in 2014
13. D. Loke, J. M. Skelton, L. T. Law, W. J. Wang, M. H. Li, W. D. Song, T. H. Lee and S. R. Elliott, "Guest-Cage Atomic Interactions in a Clathrate-Based Phase-Change Material", Advanced Materials 26, 1725-1730 (2014), DOI: 10.1002/adma.201304199
12. A. R. Pallipurath, O. Nicoletti, J. M. Skelton, S. Mahajan, P. A. Midgley and S. R. Elliott, "Surfactant-free coating of thiols on gold nanoparticles using sonochemistry: A study of competing processes", Ultrasonics Sonochemistry 21, 1886-1892 (2014), DOI: 10.1016/j.ultsonch.2014.03.014
11. J. M. Skelton, S. C. Parker, A. Togo, I. Tanaka and A. Walsh, "Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles", Physical Review B 89, 205203 (2014), DOI: 10.1103/PhysRevB.89.205203, arXiv: 1405.629
10. A. R. Pallipurath, R. V. Vofely, J. Skelton, P. Ricciardi, S. Bucklow and S. R. Elliott, "Estimating the concentrations of pigments and binders in lead-based paints using FT-Raman spectroscopy and principal component analysis", Journal of Raman Spectroscopy 45 (11-12), 1272-1278 (2014), DOI: 10.1002/jrs.4525
9. J. M. Skelton, A. R. Pallipurath, T. H. Lee and S. R. Elliott, "Atomistic origin of the enhanced crystallisation speed and n-type conductivity in Bi-doped Ge-Sb-Te phase-change materials", Advanced Functional Materials 24 (46), 7291-7300 (2014), DOI: 10.1002/adfm.201401202
8. D. Loke, J. M. Skelton, W. J. Wang, T. H. Lee, R. Zhao, T. C. Chong and S. R. Elliott, "Ultrafast phase-change logic device driven by melting processes", Proceedings of the National Academy of Sciences of the United States of America 111 (37), 13272-13277 (2014), DOI: 10.1073/pnas.1407633111
7. R. J. P. Driscoll, D. Wolverson, J. M. Mitchels, J. M. Skelton, S. C. Parker, M. Molinari, I. R. Khan, D. Geeson and G. Allen, "A Raman spectroscopic study of uranyl minerals from Cornwall, UK", RSC Advances 4, 59137-59149 (2014), DOI: 10.1039/C4RA09361E
Publications in 2013
6. J. M. Skelton, D. Loke, T. H. Lee and S. R. Elliott, "Structural insights into the formation and evolution of amorphous phase-change materials", Physica Status Solidi B 250 (5), 968-975 (2013), DOI: 10.1002/pssb.201248563
5. A. Pallipurath, J. Skelton, P. Ricciardi, S. Bucklow and S. Elliott, "Multivariate analysis of combined Raman and fibre-optic reflectance spectra for the identification of binder materials in simulated medieval paints", Journal of Raman Spectroscopy 44, 866-874 (2013), DOI: 10.1002/jrs.4291
4. J. M. Skelton and S. R. Elliott, "In silico optimization of phase-change materials for digital memories: a survey of first-row transition-metal dopants for Ge2Sb2Te5", Journal of Physics: Condensed Matter 25 (20), 205801 (2013), DOI: 10.1088/0953-8984/25/20/205801
3. J. M. Skelton, K. Kobayashi, Y. Sutou and S. R. Elliott, "Origin of the unusual reflectance and density contrasts in the phase-change material Cu2GeTe3", Applied Physics Letters 102, 224105 (2013), DOI: 10.1063/1.4809598
Publications in 2012
2. J. M. Skelton, T. H. Lee and S. R. Elliott, "Structural, dynamical, and electronic properties of transition metal-doped Ge2Sb2Te5 phase-change materials simulated by ab initio molecular dynamics", Applied Physics Letters 101, 10310 (2012), DOI: 10.1063/1.4736577
1. J. M. Skelton, D. Loke, T. H. Lee and S. R. Elliott, "Understanding the multistate SET process in Ge-Sb-Te-based phase-change memory", Journal of Applied Physics 112, 064901 (2012), DOI: 10.1063/1.4748961