Organocatalysis has captured the imagination of a significant group of synthetic chemists.
Much of the mechanistic understanding of these reactions has come from computational …

Computational studies have delivered valuable mechanistic insights into thiol Michael
additions, which are important C S bond‐forming reactions used in biological and …

We discuss and review selected recent applications and validations of the Minnesota
density functionals, especially the M06 family, emphasizing nanochemistry, organic …

The hybrid meta density functionals M05-2X and M06-2X have been shown to provide broad
accuracy for main group chemistry. In the present article we make the functional form more …

We present a general purpose double-hybrid DFT parametrization based on the BLYP
functional, spin-component scaled (SCS) MP2-like correlation and a dispersion correction …

The performance of various density functionals has been tested for three sets of reaction
energies involving radicals. It is shown that two recently designed functionals, M05-2X and …

There have been many comparisons of computational methods applied to ground states, but
studies of organic reactions usually require calculations on transition states, and these …

In-depth understanding of the activation mechanism in asymmetric organocatalysis is of
great importance for rational development of highly efficient catalytic systems. In this Article …

The mechanism of the enantioselective cyanosilylation of ketones catalyzed by tertiary
amino-thiourea derivatives was investigated using a combination of experimental and …

A joint experimental–theoretical study of a bifunctional squaramide‐amine‐catalyzed
Michael addition reaction between 1, 3‐dioxo nucleophiles and nitrostyrene has been …