The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

Molecular materials have emerged as a major theme in contemporary science and
technology, thanks to the synergetic confluence of the power of synthetic chemistry, the …

The complete basis set methods CBS-4, CBS-QB3, and CBS-APNO, and the Gaussian
methods G2 and G3 were used to calculate the gas phase energy differences between six …

Quantum chemical nuclear magnetic resonance (NMR) chemical shift calculations enjoy
great popularity since they facilitate interpretation of the spectroscopic technique that is most …

We have investigated the thermodynamics of sulfuric acid dimer hydration using ab initio
quantum mechanical methods. For (H2SO4) 2 (H2O) n where n= 0–6, we employed high …

Reaction pathways, solvent effects, and energy barriers have been determined for the base-
catalyzed hydrolysis of two representative alkyl esters in aqueous solution, using a hybrid …

Butyrylcholinesterase (BChE) is important in cocaine metabolism, but it hydrolyzes (−)-
cocaine only one-two thousandth as fast as the unnatural (+)-stereoisomer. A starting point …

The hydrolysis of six representative alkyl esters in aqueous solution were evaluated by
performing ab initio molecular orbital calculations using five different self-consistent reaction …

The molecular education and research consortium in undergraduate computational
chemistry (MERCURY) consortium, established in 2000, has contributed greatly to the …

2.2 Metal insertion 2.3 Proton transfer and catalysis by desolvation 2.4 Diels–Alder and
other cycloaddition antibodies 2.5 [2, 3]-Sigmatropic rearrangements 2.6 Ester hydrolysis 2.7 …