The CBS-QB3 method was used to calculate the gas-phase free energy difference between
20 phenols and their respective anions, and the CPCM continuum solvation method was …

The B3LYP density functional studies on the dirhodium tetracarboxylate-catalyzed C− H
bond activation/C− C bond formation reaction of a diazo compound with an alkane revealed …

It is well-known that azide salts can engage nitriles at elevated temperatures to yield
tetrazoles; however, there is continued debate as to the mechanism of the reaction. Density …

We present a density functional for first‐principles molecular dynamics simulations that
includes the electrostatic effects of a continuous dielectric medium. It allows for numerical …

Density functional theory has become a popular method for studying the electronic structure
and potential energy surface properties of large molecules. Its accuracy has been …

Transition structures associated with the CC bond-formation step of the proline-catalyzed
intermolecular aldol reaction between acetone and isobutyraldehyde have been studies …

The molecular mechanisms for the cycloaddition reactions of four low activated 1, 3-
butadiene systems (1, 3-butadiene,(E)-1, 3-pentadiene,(Z)-1, 3-pentadiene, and 4-methyl-1 …

Dry carbonic acid has recently been shown to be kinetically stable even at room
temperature. Addition of water molecules reduces this stability significantly, and the …

Studies on the conformational equilibrium for the following diols, ethane‐1, 2‐diol (12EG,
CAS 107‐21‐1), 2R‐D‐(−)‐propane‐1, 2‐diol (12PG, CAS 4254‐14‐2),(2S, 3S)‐L‐(+) …

The molecular mechanism for the Diels–Alder reaction of N-acyl-1-aza-1, 3-butadiene with
dimethylvinylamine has been studied using density functional theory methods. This …