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• Hatton, P, Watts, M, Zhou Y, Smith, R, Goddard, P* (2023) Arsenic doping and diffusion in CdTe: A DFT study of bulk and grain boundaries, Journal of Physics: Condensed Matter, https://doi.org/10.1088/1361-648X/aca8e5

• Zhou, Y, Srinivasan, P, Körmann, F, Grabowski, B, Smith, R, Goddard, P, Duff, AI (2022) Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic ab initio study aided by machine learning potentials, Physical Review B, 105(21), 214302, ISSN: 2469-9950. DOI: 10.1103/physrevb.105.214302.

• Tan, L, Ali, K, Ghosh, PS, Arya, A, Zhou, Y, Smith, R, Goddard, P, Patel, D, Shahmir, H, Gandy, A (2022) Design principles of low-activation high entropy alloys, Journal of Alloys and Compounds, 907, 164526, ISSN: 0925-8388. DOI: 10.1016/j.jallcom.2022.164526.

• Dong, B, Haworth, AR, Yeandel, SR, Stockham, MP, James, MS, Xiu, J, Wang, D, Goddard, P, Johnston, KE, Slater, PR (2022) Halogenation of Li7La3Zr2O12 solid electrolytes: a combined solid-state NMR, computational and electrochemical study, Journal of Materials Chemistry A, 10(20), pp.11172-11185, ISSN: 2050-7488. DOI: 10.1039/d1ta07309e.

• Murray, E, Zhou, Y, Slater, P, Smith, R, Goddard, P*, Steele, H (2022) Atomistic simulation of helium diffusion and clustering in plutonium dioxide, Physical Chemistry Chemical Physics, 24(35), pp.20709-20720, ISSN: 1463-9076. DOI: 10.1039/d2cp02244c.

• Kimber, P, Goddard, P, Wright, I, Plasser, F (2021) The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push-pull chromophores, Physical Chemistry Chemical Physics, 23(46), pp.26135-26150, DOI: 10.1039/d1cp03792g.

• Hatton, P, Watts, M, Abbas, A, Fiducia, T, Walls, J, Smith, R, Goddard, P* (2021) Chlorine activated stacking fault removal mechanism in thin film CdTe solar cells: the missing piece, Nature Communications, 12(1), 4938, DOI: 10.21203/rs.3.rs-333846/v1.

• Neale, AR, Sharpe, R, Yeandel, SR, Yen, CH, Luzyanin, KV, Goddard, P, Petrucco, EA, Hardwick, LJ (2021) Design Parameters for Ionic Liquid–Molecular Solvent Blend Electrolytes to Enable Stable Li Metal Cycling Within Li–O2 Batteries, Advanced Functional Materials, DOI: 10.1002/adfm.202010627.

• Hunnisett, L, Kelly, PF, Bleay, S, Plasser, F, King, R, McMurchie, B, Goddard, P* (2021) Mechanistic insight into the fluorescence activity of forensic fingerprinting reagents, The Journal of Chemical Physics, 154(12), 124313, DOI: 10.1063/5.0040555.

• Watts, MJ, Hatton, P, Smith, R, Fiducia, T, Abbas, A, Greenhalgh, R, Walls, M, Goddard, P* (2021) Chlorine passivation of grain boundaries in cadmium telluride solar cells, Physical Review Materials, 5(3), ARTN 035403, DOI: 10.1103/PhysRevMaterials.5.035403.

• Amores, M, El-Shinawi, H, McClelland, I, Yeandel, SR, Baker, PJ, Smith, RI, Playford, HY, Goddard, P, Corr, SA, Cussen, EJ (2020) Li1.5La1.5MO6 (M = W6+, Te6+) as a new series of lithium-rich double perovskites for all-solid-state lithium-ion batteries, Nature Communications, 11(1), 6392, DOI: 10.1038/s41467-020-19815-5.

• Ford, LJ, Slater, PR, Christie, J, Goddard, P* (2020) Carbon dioxide and water incorporation mechanisms in SrFeO3−δ phases: a computational study, Physical Chemistry Chemical Physics, DOI: 10.1039/d0cp03537h.

• Hatton, P, Abbas, A, Kaminski, P, Yilmaz, S, Watts, M, Walls, M, Goddard, P, Smith, R (2020) Inert gas bubble formation in magnetron sputtered thin-film CdTe solar cells, Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 476(2239), 20200056, DOI: 10.1098/rspa.2020.0056.

• Case, D, McSloy, AJ, Sharpe, R, Yeandel, SR, Bartlett, T, Cookson, J, Dashjav, E, Tietz, F, Kumar, CMN, Goddard, P* (2020) Structure and ion transport of lithium-rich Li1+xAlxTi2−x(PO4)3 with 0.3, Solid State Ionics, 346, DOI: 10.1016/j.ssi.2019.115192.

• Dong, B, Yeandel, SR, Goddard, P, Slater, PR (2020) Combined Experimental and Computational Study of Ce-Doped La3Zr2Li7O12 Garnet Solid-State Electrolyte, Chemistry of Materials, 32(1), pp.215-223, DOI: 10.1021/acs.chemmater.9b03526.

• Watts, M, Fiducia, T, Sanyal, B, Smith, R, Walls, M, Goddard, P* (2020) Enhancement of photovoltaic efficiency in CdSexTe1−x (where 0≤x≤1): Insights from density functional theory, Journal of Physics: Condensed Matter, DOI: 10.1088/1361-648x/ab5bba.

• Koketsu, T, Ma, J, Morgan, BJ, Body, M, Legein, C, Goddard, P, Borkiewicz, OJ, Strasser, P, Dambournet, D (2020) Exploiting cationic vacancies for increased energy densities in dual-ion batteries, Energy Storage Materials, DOI: 10.1016/j.ensm.2019.10.019.

• Hatton, P, Goddard, P, Smith, R, Abbas, A, Potamialis, C, Greenhalgh, R, Walls, M (2019) Inert gas cluster formation in sputter-deposited thin film CdTe solar cells, Thin Solid Films, 692, 137614, DOI: 10.1016/j.tsf.2019.137614.

• Edge, J, Cooper, SJ, Aguadero, A, George, C, Titirici, M, Goddard, P (2019) UK Research on Materials for Electrochemical Devices, JOHNSON MATTHEY TECHNOLOGY REVIEW, 63(4), pp.255-260, DOI: 10.1595/205651319X15635449482962.

• Yeandel, S, Scanlon, DO, Goddard, P* (2019) Enhanced Li-ion dynamics in trivalently doped Lithium Phosphidosilicate Li2SiP2: A candidate material as a solid li electrolyte, Journal of Materials Chemistry A, 7(8), pp.3953-3961, DOI: 10.1039/c8ta10788b.

• Yeandel, S, Chapman, BJ, Slater, PR, Goddard, P* (2018) Structure and lithium-ion dynamics in fluoride-doped cubic Li7La3Zr2O12 (LLZO) garnet for Li solid-state battery applications, Journal of Physical Chemistry C, DOI: 10.1021/acs.jpcc.8b07704.

• McSloy, AJ, Trussov, I, Jarvis, A, Cooke, DJ, Slater, PR, Goddard, P* (2018) Mechanism of carbon dioxide and water incorporation in Ba2TiO4: A joint computational and experimental study, Journal of Physical Chemistry C, 122(2), pp.1061-1069, DOI: 10.1021/acs.jpcc.7b10330.

• Watts, M, Yeandel, S, Smith, R, Walls, M, Goddard, P* (2018) Atomistic insights of multiple stacking faults in CdTe thin-film photovoltaics: A DFT study. In 7th World Conference on Photovoltaic Energy Conversion (WCPEC) (A Joint Conference of 45th IEEE PVSC, 28th PVSEC & 34th EU PVSEC), 2018, Waikoloa Village, HI, USA, pp.3884-3887, DOI: 10.1109/PVSC.2018.8547934.

• Azough, F, Jackson, SS, Ekren, D, Freer, R, Molinari, M, Yeandel, S, Goddard, P*, Parker, SC, Maldonado, DH, Kepaptsoglou, DM, Ramasse, QM (2017) Concurrent La and A-site vacancy doping modulates the thermoelectric response of SrTiO3: experimental and computational evidence, ACS Applied Materials and Interfaces, DOI: 10.1021/acsami.7b14231.

• McSloy, A, Kelly, P, Slater, PR, Goddard, P* (2016) A computational study of doped olivine structured Cd2GeO4: local defect trapping of interstitial oxide ions, Physical Chemistry Chemical Physics, DOI: 10.1039/C6CP05436F.

• Andreev, YG, Panchmatia, PM, Liu, Z, Parker, SC, Islam, MS, Bruce, PG (2014) The Shape of TiO₂-B Nanoparticles, Journal of the American Chemical Society, 136(17), pp.6306-6312, DOI: 10.1021/ja412387c.

• Panchmatia, PM, Armstrong, AR, Bruce, PG, Islam, MS (2014) Lithium-ion diffusion mechanisms in the battery anode material Li1+xV1−xO2, Phys. Chem. Chem. Phys, 16(39), pp.21114-21118, DOI: 10.1039/c4cp01640h.

• Šupuk, E, Ghori, MU, Asare-Addo, K, Laity, PR, Panchmatia, PM, Conway, BR (2013) The influence of salt formation on electrostatic and compression properties of flurbiprofen salts, International Journal of Pharmaceutics, 458(1), pp.118-127, DOI: 10.1016/j.ijpharm.2013.10.004.

• Bhandary, S, Brena, B, Panchmatia, PM, Brumboiu, I, Bernien, M, Weis, C, Krumme, B, Etz, C, Kuch, W, Wende, H, Eriksson, O, Sanyal, B (2013) Manipulation of spin state of iron porphyrin by chemisorption on magnetic substrates, Physical Review B, 88(2), 024401, DOI: 10.1103/physrevb.88.024401.

• Howard, MA, Clemens, O, Knight, KS, Anderson, PA, Hafiz, S, Panchmatia, PM, Slater, PR (2013) Synthesis, conductivity and structural aspects of Nd3Zr2Li7−3xAlxO12, Journal of Materials Chemistry A, 1(44), pp.14013-14013, DOI: 10.1039/c3ta13252h.

• Dufton, JTR, Walsh, A, Panchmatia, PM, Peter, LM, Colombara, D, Islam, MS (2012) Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells, Physical Chemistry Chemical Physics, 14(20), pp.7229-7229, DOI: 10.1039/c2cp40916j.

• Panchmatia, PM, Orera, A, Rees, GJ, Smith, ME, Hanna, JV, Slater, PR, Islam, MS (2011) Oxygen Defects and Novel Transport Mechanisms in Apatite Ionic Conductors: Combined 17O NMR and Modeling Studies, Angewandte Chemie International Edition, 50(40), pp.9328-9333, DOI: 10.1002/anie.201102064.

• Armstrong, AR, Lyness, C, Panchmatia, PM, Islam, MS, Bruce, PG (2011) The lithium intercalation process in the low-voltage lithium battery anode Li1+xV1−xO2, Nature Materials, 10(3), pp.223-229, DOI: 10.1038/nmat2967.

• Kendrick, E, Kendrick, J, Orera, A, Panchmatia, PM, Islam, MS, Slater, PR (2011) Novel Aspects of the Conduction Mechanisms of Electrolytes Containing Tetrahedral Moieties. Fuel Cells, pp.38-43, DOI: 10.1002/fuce.201000044.

• Orera, A, Baikie, T, Panchmatia, PM, White, TJ, Hanna, J, Smith, ME, Islam, MS, Kendrick, E, Slater, PR (2011) Strategies for the Optimisation of the Oxide Ion Conductivities of Apatite-Type Germanates. Fuel Cells, pp.10-16, DOI: 10.1002/fuce.201000020.

• Malavasi, L, Orera, A, Slater, PR, Panchmatia, PM, Islam, MS, Siewenie, J (2011) Local structure investigation of oxide ion and proton defects in Ge-apatites by pair distribution function analysis, Chem. Commun, 47(1), pp.250-252, DOI: 10.1039/c0cc00523a.

• Panchmatia, PM, Ali, ME, Sanyal, B, Oppeneer, PM (2010) Halide Ligated Iron Porphines: A DFT+Uand UB3LYP Study, The Journal of Physical Chemistry A, 114(51), pp.13381-13387, DOI: 10.1021/jp106358m.

• Panchmatia, PM, Orera, A, Kendrick, E, Hanna, JV, Smith, ME, Slater, PR, Islam, MS (2010) Protonic defects and water incorporation in Si and Ge-based apatite ionic conductors, Journal of Materials Chemistry, 20(14), pp.2766-2766, DOI: 10.1039/b924220a.

• Oppeneer, PM, Panchmatia, PM, Sanyal, B, Eriksson, O, Ali, ME (2009) Nature of the magnetic interaction between Fe-porphyrin molecules and ferromagnetic surfaces, Progress in Surface Science, 84(1-2), pp.18-29, DOI: 10.1016/j.progsurf.2008.12.001.

• Bernien, M, Miguel, J, Weis, C, Ali, ME, Kurde, J, Krumme, B, Panchmatia, PM, Sanyal, B, Piantek, M, Srivastava, P, Baberschke, K, Oppeneer, PM, Eriksson, O, Kuch, W, Wende, H (2009) Tailoring the Nature of Magnetic Coupling of Fe-Porphyrin Molecules to Ferromagnetic Substrates, Physical Review Letters, 102(4), 047202, DOI: 10.1103/physrevlett.102.047202.

• Panchmatia, PM, Sanyal, B, Oppeneer, PM (2008) GGA+U modeling of structural, electronic, and magnetic properties of iron porphyrin-type molecules, Chemical Physics, 343(1), pp.47-60, DOI: 10.1016/j.chemphys.2007.10.030.

• Wende, H, Bernien, M, Luo, J, Sorg, C, Ponpandian, N, Kurde, J, Miguel, J, Piantek, M, Xu, X, Eckhold, P, Kuch, W, Baberschke, K, Panchmatia, PM*, Sanyal, B, Oppeneer, PM, Eriksson, O (2007) Substrate-induced magnetic ordering and switching of iron porphyrin molecules, Nature Materials, 6(7), pp.516-520, DOI: 10.1038/nmat1932. *author contributed equally to first author

• Panchmatia, PM, Sanyal, B, Oppeneer, PM (2007) Ab initio calculations of the electronic structure and magnetism of iron porphyrin-type molecules: A benchmarking study. Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), pp.502-509, DOI: 10.1007/978-3-540-75755-9_61.

• Newman, DM and Panchmatia, PM (2003) Nanoscale silver oxide: A rewritable optical recording medium, IEE Proceedings - Science, Measurement and Technology, 150(5), pp.214-217, DOI: 10.1049/ip-smt:20030824.