62 citations · 74 across the 10 of their papers we have counts for
5 papers · 1 filter
Performance of a minimally empirical local-hybrid density functional for molecular chemistry
Erin R. Johnson, Kyle R. Bryenton
Delocalisation error has been argued to be the greatest outstanding challenge in density-functional theory (DFT). One of the most promising routes to minimise this error is develop…
Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion
Kyle R. Bryenton, Erin R. Johnson
Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing…
WTMAD-4: A Fair Weighting Scheme for GMTKN55
Kyle R. Bryenton, Erin R. Johnson
The GMTKN55 data set is a collection of standard benchmarks used in molecular quantum chemistry that spans small- and large-molecule thermochemistry, reaction barriers, and non-cov…
The exchange-correlation dipole moment dispersion method
Kyle R Bryenton, Erin R Johnson
Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing…
Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale
K. Panchagnula, D. Graf, K. R. Bryenton +3
A recent study by Panchagnula et al. [J. Chem. Phys. 161, 054308 (2024)] illustrated the non-concordance of a variety of electronic structure methods at describing the symmetric do…