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A and B site doping of a phonon-glass perovskite oxide thermoelectric (2018)
Journal Article
Daniels, L., Ling, S., Savvin, S., Pitcher, M., Dyer, M., Claridge, J., …Rosseinsky, M. (2018). A and B site doping of a phonon-glass perovskite oxide thermoelectric. Journal of Materials Chemistry A, 6(32), 15640-15652. https://doi.org/10.1039/c8ta03739f

By tuning the A site cation size it is possible to control the degree of octahedral distortion and ultimately structural symmetry in the new perovskite solid solution La0.5Na0.5−xKxTiO3, affording a rhombohedral-to-cubic transition as x increases abo... Read More about A and B site doping of a phonon-glass perovskite oxide thermoelectric.

Predicting vapor liquid equilibria using density functional theory: a case study of argon (2018)
Journal Article
Goel, H., Ling, S., Ellis, B. N., Taconi, A., Slater, B., & Rai, N. (2018). Predicting vapor liquid equilibria using density functional theory: a case study of argon. Journal of Chemical Physics, 148(22), Article 224501. https://doi.org/10.1063/1.5025726

Predicting vapor liquid equilibria (VLE) of molecules governed by weak van der Waals (vdW) interactions using the first principles approach is a significant challenge. Due to the poor scaling of the post Hartree-Fock wave function theory with system... Read More about Predicting vapor liquid equilibria using density functional theory: a case study of argon.

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites (2018)
Journal Article
Witman, M., Ling, S., Boyd, P., Barthel, S., Haranczyk, M., Slater, B., & Smit, B. (2018). Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites. ACS Central Science, 4(2), 235-245. https://doi.org/10.1021/acscentsci.7b00555

© 2018 American Chemical Society. Scientific interest in two-dimensional (2D) materials, ranging from graphene and other single layer materials to atomically thin crystals, is quickly increasing for a large variety of technological applications. Whil... Read More about Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites.