Lydie Louis

TL;DR: Parker et al. as mentioned in this paper investigated the differences in stereochemical lone-pair activity of lead and tin-based compounds under biaxial tension, and found that phases are energetically more preferable when as much charge as possible is dissipated out of the lobe, thus lowering the cost of Coulomb repulsions between the lone pair and the surrounding oxygen cage.

TL;DR: In this article, three machine learning approaches were assessed for their ability to predict the crystallization propensities of a set of small organic compounds (<709 Da). The algorithms evaluated included: random forest regression (RFR), support vector machine regression (SVMR) and neural networks (NN).

TL;DR: A plane-wave-based density-functional theory (DFT) approach, combined with the Modern Theory of Polarization formalism utilizing maximally-localized Wannier functions for calculating P, indicates that all systems exhibit similarly high or even slightly larger polarization than that of perfectly crystalline β-PVDF.

TL;DR: In this article, the steady state transformation between phases is accompanied by a dynamical component that is reversed upon the removal of the field, which leads to a phase transformation from rhombohedral-like to tetragonal-like phase.