Chemists prefer to describe reactions in terms of the properties of isolated systems, chosen
to yield information on the behavior of a given reactant under perturbation by another …

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 …

Considerable research has been directed toward identifying the mechanisms involved in
biosilicification to understand and possibly mimic the process for the production of superior …

Desorption electrospray ionization mass spectrometry (DESI MS) is rapidly becoming
accepted as a powerful surface characterization tool for a wide variety of samples in the …

Despite recent advances in computing negative electron affinities using density-functional
theory, it is an open issue as to whether it is appropriate to use negative electron affinities …

C-Alkylation and O-alkylation of ethyl acetoacetate by a series of alkylating agents is
investigated, in the gas phase as well as in the solvent, within a local viewpoint of the hard …

Nonrelativistic DFT calculations of the 119Sn chemical shift are presented for a large series
of tetracoordinated Sn compounds, of the type CH3SnRR 'R '', where R, R ', R ''are halogens …

An attempt has been made to test the usefulness of the generalized philicity concept of
Chattaraj et al. through gas-and solution-phase density functional theory calculations on …

1-Hydroxybenzotriazole (1) and several of its derivatives (2− 5) demonstrate potent
esterolytic activity toward activated esters such as p-nitrophenyl diphenyl phosphate …

During the practice of chemoinformatics, it has been realized that molecular diversity is an
essential feature to characterize the reactivity of the molecules. In addition, it is of utmost …