Integration of chemical data using XML.

Internet resources for the toxicological and pharmacological communities offer considerable information, however, the data is generally not amenable to machine-driven reuse. Adoption of XML standards by these (and related) communities will revolutionize the process of sharing information, promoting collaboration and discovery.

Theoretical study of nucleophilic substitution at two-coordinate sulfur.

A series of nucleophilic substitution reactions involving simple species (chloride, phosphide, methoxide, hydroxide, and amide) as nucleophile and leaving group in methylsulfenyl derivatives were examined at B3LYP/aug-cc-pVDZ. The reactions involving hydroxide and amide correspond to deprotonation and not substitution. The substitution reactions follow an addition-elimination pathway, possessing a triple-well potential energy surface. The intermediate along this pathway is of trigonal bipyramid geometry with the nucleophile and leaving group occupying apical positions.

The journals crisis: redirecting the blame.

Publishers and librarians are the usual culprits blamed for the "journals crisis", typically defined as an ever-tightening spiral of increasing serial prices and decreasing number of subscribers. An alternative viewpoint is expressed in this article-the author community bears the brunt of the blame for this situation. The glut of published articles, the surplus of journals, and the growing publication rate per academic chemist drive the crisis. Therefore, any global publication paradigm change must originate from within the author community.