3 papers
cond-mat.mtrl-sci2026
Significance of the dispersion force for ferroelectric switching in ZnO and related materials
Lingyao Zhang, Musen Li, Nisha Metha +3
Wurtzite-ZnO is a wide-bandgap polar material with a ferroelectric-switching barrier that is too high to utilize, but the barrier can be reduced and switching observed in substitut…
physics.chem-ph2024
Exploring the Influence of (n-1)d Subvalence Correlation and of Spin-Orbit Coupling on Chalcogen Bonding
Nisha Mehta, Jan M. L. Martin
This article presents a comprehensive computational investigation into chalcogen bonding interactions, focusing specifically on elucidating the role of subvalence (n1)d and (n$-…
physics.chem-ph2023
On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatment
Nisha Mehta, Jan M. L. Martin
Partial charges are a central concept in general chemistry and chemical biology, yet dozens of different computational definitions exist. In prior work [M. Cho et al., \textit{Chem…