All Outputs (2)

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022)
Journal Article
Teale, A. M., Helgaker, T., Savin, A., Adamo, C., Aradi, B., Arbuznikov, A. V., …Yang, W. (2022). DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics, 24(47), 28700-28781. https://doi.org/10.1039/d2cp02827a

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The... Read More about DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.

Structural and Electronic Studies of Substituted m-Terphenyl Group 12 Complexes (2022)
Journal Article
Valentine, A. J., Taylor, L. J., Geer, A. M., Huke, C. D., Wood, K. E., Tovey, W., …Kays, D. L. (2022). Structural and Electronic Studies of Substituted m-Terphenyl Group 12 Complexes. Organometallics, 41(11), 1426-1433. https://doi.org/10.1021/acs.organomet.2c00156

The effects of para-substitution on the structural and electronic properties of four series of two-coordinate m-terphenyl Group 12 complexes (R-Ar#)2M (M = Zn, Cd, Hg; R = t-Bu 1-3, SiMe34-6, Cl 7-9, CF310-12, where R-Ar#= 2,6-{2,6-Xyl}2-4-R-C6H2and... Read More about Structural and Electronic Studies of Substituted m-Terphenyl Group 12 Complexes.