Publications (most recent first):

Carbon dioxide and water incorporation mechanisms in SrFeO3−δ phases: a computational study

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31: Inert gas bubble formation in magnetron sputtered thin-film CdTe solar cells, Proceedings of the Royal Society A

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30: Combined Experimental and Computational Study of Ce-Doped La3Zr2Li7O12 Garnet Solid-State Electrolyte

Bo Dong, Stephen R. Yeandel, Pooja Goddard, Peter R. Slater (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.

29: Structure and ion transport of lithium-rich Li1+xAlxTi2−x(PO4)3 with 0.3<x<0.5: A combined computational and experimental study

David Case, Adam McSloy, Ryan Sharpe, Stephen R. Yeandel, thomas Bartlett, James Cookson, Enkhe Dashjav, Frank Tietz, C. M. Naveen Kumar, Pooja Goddard (2020) Structure and ion transport of lithium-rich Li1+xAlxTi2−x(PO4)3 with 0.3>x>0.5Solid State Ionics, 346, DOI: 10.1016/j.ssi.2019.115192.

28: Exploiting cationic vacancies for increased energy densities in dual-ion batteries

​T. Ma J Koketsu, BJ Morgan, M Body, C Legein, P Goddard, OJ Borkiewicz, P Strasser, D Dambournet, (2019) Exploiting cationic vacancies for increased energy densities in dual-ion batteriesEnergy Storage Materials, DOI: 10.1016/j.ensm.2019.10.019

27: Enhancement of photovoltaic efiiciency in CdSe(x)Te(1-x) (where 0<x<1): Insights from density functional theory

Michael Watts, Thomas Fiducia, Biplab Sanyal, Roger Smith, Michael Walls and Pooja Goddard, (2019) Enhancement of photovoltaic efficiency in CdSe(x)Te(1−x) (where 0≤x≤1): Insights from density functional theory, Journal of Physics: Condensed Matter, DOI: 10.1088/1361-648X/ab5bba

26. Inert gas cluster formation in sputter-deposited thin film CdTe solar cells

Peter Hatton, Pooja Goddard, Roger Smith, Ali Abbas, Christos Potamialia, Rachael Greenhalgh, J.M. Walls (2019), Inert gas cluster formation in sputter-deposited thin film CdTe solar cells, Thin Solid Films, DOI: 10.1016/j.tsf.2019.137614

25. Enhanced Li-ion Dynamics in Trivalently Doped Lithium Phosphidosilicate Li2SiP2: A Candidate Material as a Solid Li Electrolyte

Stephen R. Yeandel, David O. Scanlon, Pooja Goddard, (2019) Enhanced Li-ion Dynamics in Trivalently Doped Lithium Phosphidosilicate Li2SiP2: A Candidate Material as a Solid Li Electrolyte, Journal Of Materials Chemistry A, DOI: 10.1039/C8TA10788B

24. Atomistic Insights of Multiple Stacking Faults in CdTe Thin-film Photovoltaics: A DFT Study

Michael J. Watts, Stephen R. Yeandel, Roger Smith, J. Michael Walls, Pooja M. Panchmatia (2018)Atomistic Insights of Multiple Stacking Faults in CdTe Thin-film Photovoltaics: A DFT Study2018 IEEE World Conference on Photovoltaic Energy Conversion (WCPEC) (A Joint Conference of 45th IEEE PVSC, 28th PVSEC & 34th EU PVSEC), Waikoloa Village, HI, USA, 2018, pp. 3884-3887. DOI: 10.1109/PVSC.2018.8547934

23 . Structure and Lithium Ion Dynamics in Fluoride Doped Cubic LLZO (Li7La3Zr2O12) Garnet For Li Solid State Battery Applications

Stephen R. Yeandel, Benjamin J. Chapman, Peter R. Slater and Pooja Goddard, (2018), Structure and Lithium Ion Dynamics in Fluoride Doped Cubic LLZO (Li7La3Zr2O12) Garnet For Li Solid State Battery Applications, The Journal of Physical Chemistry C, DOI: 10.1021/acs.jpcc.8b07704

22. Mechanism of Carbon Dioxide and Water Incorporation in Ba2TiO4: A Joint Computational and Experimental Study

Mcsloy, AJ, Trussov, I, Jarvis, A, Cooke, DJ, Slater, PR, Panchmatia, PM (2017) Mechanism of Carbon Dioxide and Water Incorporation in Ba2TiO4: A Joint Computational and Experimental StudyThe Journal of Physical Chemistry C, DOI: 10.1021/acs.jpcc.7b10330

21. Concurrent La and A-Site Vacancy Doping Modulates the Thermoelectric Response of SrTiO3: Experimental and Computational Evidence

Feridon Azough, Samuel S. Jackson, Dursun Ekren, Robert Freer, Marco Molinari, Stephen R. Yeandel, Pooja M. Panchmatia, Stephen C. Parker, David Hernandez Maldonado, Demie M. Kepaptsoglou and Quentin M Ramasse (2017), Concurrent La and A-Site Vacancy Doping Modulates the Thermoelectric Response of SrTiO3: Experimental and Computational Evidence, Applied Materials & Interfaces, DOI: 10.1021/acsami.7b14231

20. A Computational Study of Doped Olivine Structured Cd2GeO4: Local Defect Trapping of Interstitial Oxide Ions

Panchmatia, PM, McSloy, A, Kelly, PF, Slater, P (2016) A Computational Study of Doped Olivine Structured Cd2GeO4: Local Defect Trapping of Interstitial Oxide Ions, Physical Chemistry Chemical Physics, (37), pp.26284-26290, ISSN: 1463-9084.

19. Lithium-ion diffusion mechanisms in the battery anode material Li1+xV1-xO2

Panchmatia, PM, Armstrong, AR, Bruce, PG, Islam, MS (2014) Lithium-ion diffusion mechanisms in the battery anode material Li1+xV1-xO2, Physical Chemistry Chemical Physics, 16(39), pp.21114-21118, ISSN: 1463-9076.

18. The shape of TiO2-B nanoparticles

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, ISSN: 0002-7863.

17. Manipulation of spin state of iron porphyrin by chemisorption on magnetic substrates

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 - Condensed Matter and Materials Physics, 88(2), ISSN: 1098-0121.

16. Synthesis, conductivity and structural aspects of Nd3Zr2Li7-3xAlxO12

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.14013-14022, ISSN: 2050-7488.

15. The influence of salt formation on electrostatic and compression properties of flurbiprofen salts

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, ISSN: 0378-5173.

14. Structural and electronic properties of CuSbS 2 and CuBiS 2: Potential absorber materials for thin-film solar cells

Dufton, JTR, Walsh, A, Panchmatia, PM, Peter, LM, Colombara, D, Islam, MS (2012) Structural and electronic properties of CuSbS 2 and CuBiS 2: Potential absorber materials for thin-film solar cells, Physical Chemistry Chemical Physics, 14(20), pp.7229-7233, ISSN: 1463-9076.

13. Oxygen defects and novel transport mechanisms in apatite ionic conductors: Combined 17O NMR and modeling studies

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, ISSN: 1433-7851.

12. The lithium intercalation process in the low-voltage lithium battery anode Li1+x V1-x O2

Armstrong, AR, Lyness, C, Panchmatia, PM, Islam, MS, Bruce, PG (2011) The lithium intercalation process in the low-voltage lithium battery anode Li1+x V1-x O2, Nature Materials, 10(3), pp.223-229, ISSN: 1476-1122.

11. Strategies for the optimisation of the oxide ion conductivities of apatite-type germanates

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.

10. Novel aspects of the conduction mechanisms of electrolytes containing tetrahedral moieties.

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.

9. Local structure investigation of oxide ion and proton defects in Ge-apatites by pair distribution function analysis

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, Chemical Communications, 47(1), pp.250-252, ISSN: 1359-7345.

8. Halide ligated iron porphines: A DFT+U and UB3LYP study

Panchmatia, PM, Ali, ME, Sanyal, B, Oppeneer, PM (2010) Halide ligated iron porphines: A DFT+U and UB3LYP study, Journal of Physical Chemistry A, 114(51), pp.13381-13387, ISSN: 1089-5639.

7. Protonic defects and water incorporation in Si and Ge-based apatite ionic conductors

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.2766-2772, ISSN: 0959-9428.

6. Nature of the magnetic interaction between Fe-porphyrin molecules and ferromagnetic surfaces

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, ISSN: 0079-6816.

5. Tailoring the nature of magnetic coupling of Fe-porphyrin molecules to ferromagnetic substrates

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), ISSN: 0031-9007.

4. GGA + U modeling of structural, electronic, and magnetic properties of iron porphyrin-type molecules

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, ISSN: 0301-0104.

3. Substrate-induced magnetic ordering and switching of iron porphyrin molecules

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, ISSN: 1476-1122.

2. Ab initio calculations of the electronic structure and magnetism of iron porphyrin-type molecules: A benchmarking study.

Panchmatia, PM, Sanyal, B, Oppeneer, PM (2007) Ab initio calculations of the electronic structure and magnetism of iron porphyrin-type molecules: A benchmarking study. In , Lecture Notes in Computer Science, pp.502-509, ISBN: 9783540757542.

1. Nanoscale silver oxide: A rewritable optical recording medium

Newman, DM and Panchmatia, P (2003) Nanoscale silver oxide: A rewritable optical recording medium, IEE Proceedings: Science, Measurement and Technology, 150(5), pp.214-217, ISSN: 1350-2344.

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