3 papers
physics.chem-ph2026
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…
physics.chem-ph2025
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…
physics.chem-ph2025
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…