One of the most promising suggested applications of quantum computing is solving
classically intractable chemistry problems. This may help to answer unresolved questions …

The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

In the present work, we describe a more accurate and efficient variant of the chain-of-
spheres algorithm (COSX) for exchange matrix computations. Higher accuracy for the …

A new composite density functional theory (DFT) method is presented. It is based on ωB97X-
V as one of the best-performing density functionals for the GMTKN55 thermochemistry …

Chemically accurate and comprehensive studies of the virtual space of all possible
molecules are severely limited by the computational cost of quantum chemistry. We …

Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …

By incorporating the improved empirical atom–atom dispersion corrections from DFT-D3
[Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, HJ Chem. Phys. 2010, 132, 154104], two long …

A thorough energy benchmark study of various density functionals (DFs) is carried out with
the new GMTKN30 database for general main group thermochemistry, kinetics and …

We report re-optimization of a recently proposed long-range corrected (LC) hybrid density
functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include …