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 …

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 hundreds of density functional theory (DFT) methods developed over the past three
decades are often referred to as the “zoo” of DFT approximations. In line with this …

Activation barriers and reaction energetics for the three main classes of 1, 3-dipolar
cycloadditions, including nine different reactions, were evaluated with the MPW1K and …

In contrast to Diels–Alder reactions involving heteroatom-containing substrates, the endo
dimerization of cyclopentadiene responds only very weakly to changes in the …

Most quantum mechanical studies of triterpene synthesis have been done on small models.
We calculated mPW1PW91/6-311+ G (2d, p)//B3LYP/6-31G* energies for many C30H51O+ …

The reaction pathways for the oxidation by O2 of polycyclic aromatic hydrocarbons present
in soot particles are investigated using density functional theory at B3LYP/6-311++ G (d, p) …

This work revisits the topological characterization of the Diels–Alder reaction between 1, 3-
butadiene and ethylene. In contrast to the currently accepted rationalization, we here …

We have carried out a detailed multifunctional density functional theory study of first-row
transition-metal (Cr to Cu) β-diketiminato (“nacnac”) imido and oxo complexes. All the …

We have computed consistent benchmark potential energy surfaces (PESs) for the anti-E2,
syn-E2, and SN2 pathways of X−+ CH3CH2X with X= F and Cl. This benchmark has been …