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 …

The strength of multi-scale modeling to support the fundamental understanding and design
of radical polymerization processes is illustrated, considering both controlled and free …

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 …

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 …

We present benchmark relative energetics in the catalytic cycle of a model system for
Grubbs second-generation olefin metathesis catalysts. The benchmark data were …

This study deals with modeling the propagation and the chain transfer reactions in the free
radical polymerization of ethylene, methyl methacrylate (MMA), and acrylamide (AM). The …

We offer an overview of the popular one-dimensional (1-D) hindered rotor model that is often
used for quantum mechanical treatment of internal rotation. This model is put in context with …

Many natural and industrial processes involve a complex set of competing reactions that
include several different species. Detailed kinetic modeling of such systems can shed light …

RhIII‐catalyzed directed C H functionalizations of arylhydroxamates have become a
valuable synthetic tool. To date, the regioselectivity of the insertion of the unsaturated …