The Skelton Research Group

First-principles materials modelling and structural dynamics


Publications in 2020

81. 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

80. 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

79. 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

78. 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

77. 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

76. 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

75. 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)

74. 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)

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

Publications in 2019

72. E. Lora da Silva, J. M. Skelton, P. Rodríguez-Hernández, A. Muñoz, D. Martínez-Garcia and F. J. Manjón, "Theoretical study of phase transitions in Sb2S3, Bi2S3 and Sb2Se3 under compression" (2019), arXiv: 1904.09181

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

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

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