Conspectus This Account describes our quest to understand and predict organic reactivity, a
principal goal of physical and theoretical organic chemistry. The focus is on the development …

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

A good correlation between the activation energy and the polar character of Diels–Alder
reactions measured as the charge transfer at the transition state structure has been found …

Computation was used to design a trans-cyclooctene derivative that displays enhanced
reactivity in the tetrazine–trans-cycloctene ligation. The optimized derivative is an (E)-bicyclo …

The manuscript studies the enantioselectivity and stereoselectivity of Diels–Alder (DA)
cycloadditions between cyclopentadiene (CPD) and a variety of dienophiles (ranging from …

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 …

The application and performance of conceptual and qualitative theories and quantitative
quantum mechanical methods to the study of mechanism, reactivity, and selectivity of 1, 3 …

Using a mechanically driven Diels–Alder reaction we were able to characterize the chemical
energetics of a SPEX 8000M mixer/mill. Our results demonstrate that the conditions …

The key role of the Global Electron Density Transfer (GEDT) in polar cycloaddition reactions
is analysed within the Molecular Electron Density Theory (MEDT) using Density Functional …

The Diels–Alder reactions of cyclopentadiene, cyclohexadiene, and cycloheptadiene with a
series of dienophiles were studied with quantum mechanical calculations (M06-2X density …