We present four benchmark databases of binding energies for nonbonded complexes. Four types of nonbonded interactions are considered: hydrogen bonding, charge transfer, dipole i...
Second-generation ruthenium carbenoid catalysts for olefin metathesis are a hundred to a thousand times more active than first-generation catalysts, despite a slower initiation ...
It has recently been pointed out that current density functionals are inaccurate for computing stereoelectronic effects and energy differences of isomerization reactions and iso...
A new hybrid Hartree−Fock-density functional model called the Becke88−Becke95 1-parameter model for kinetics (BB1K) was optimized against a database of three forward barrier hei...
We present two new hybrid meta exchange- correlation functionals, called M06 and M06-2X. The M06 functional is parametrized including both transition metals and nonmetals, where...
Although density functional theory is widely used in the computational chemistry community, the most popular density functional, B3LYP, has some serious shortcomings: (i) it is ...
We present a new hybrid meta exchange-correlation functional, called M05-2X, for thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a full d...
A benchmark database of forward and reverse barrier heights for 19 non-hydrogen-transfer reactions has been developed by using Weizmann 1 calculations, and 29 DFT methods and 6 ...
h-index: Number of publications with at least h citations each.