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 …

The literature on gas phase nucleophilic substitution reactions at aliphatic carbon has been
reviewed. The emphasis has been on journal articles published in the period 1990–2001 …

The cost–effective removal and recovery of phosphate from wastewater is of great
importance to controlling eutrophication and alleviating the phosphorus resource exhaustion …

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 …

The computational study of chemical reactions in complex, wet environments is critical for
applications in many fields. It is often essential to study chemical reactions in the presence of …

A new continuum solvation model for density functional theory first‐principles simulations is
presented in the context of plane wave Car–Parrinello molecular dynamics. The Poisson …

The mechanism of the stereospecific gold (I)-catalyzed Rautenstrauch rearrangement of (E)-
1-ethynyl-2-methyl-but-2-en-yl acetate to 3, 4-dimethyl-cyclopent-2-enone has been …

Molecular dynamics simulations have been performed to investigate the role of Mg2+ in the
full-length hammerhead ribozyme cleavage reaction. In particular, the aim of this work is to …

The gas-phase metal affinities of glycine and alanine for Li+, Na+ and Cu+ ions have been
determined theoretically employing the hybrid B3LYP exchange-correlation functional and …

A three-step mechanism involving the formation and rearrangement of an intermediate with
indoline− azetidine spirocyclic core structure was shown by DFT computations to account for …