All Outputs (3)

A and B site doping of a phonon-glass perovskite oxide thermoelectric (2018)
Journal Article

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

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

© 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.