3 papers
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
W4: leveraging coupled cluster for accurate computational thermochemistry approaches
Emmanouil Semidalas, Amir Karton, Jan M. L. Martin
High-accuracy composite wavefunction methods like Weizmann-4 (W4) theory, high-accuracy extrapolated \textit{ab initio} thermochemistry (HEAT), and Feller-Peterson-Dixon (FPD) enab…
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…