A global resource for computational chemistry

Methylene: a paradigm for computational quantum chemistry.

The year 1970 has been suggested as a starting date for the "third age of quantum chemistry," in which theory takes on not only qualitative but also quantitative value. In fact, each of the years 1960, 1970, 1972, and 1977 is of historical value in the unraveling of the structure and energetics of the CH(2) molecule, methylene. What took place for methylene, namely the establishment of credibil...

Computational chemistry

Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to John Pople and Walter Kohn in 1998 highlig...

Database Support for Computational Chemistry

Computational chemistry for molecular electronics

We present a synergetic effort of a group of theorists to characterize a molecular electronics device through a multiscale modeling approach. We combine electronic-structure calculations with molecular dynamics and Monte Carlo simulations to predict the structure of self-assembled molecular monolayers on a metal surface. We also develop a novel insight into molecular conductance, with a particu...

Database support for computational chemistry

In common with other computational science applications, computational chemistry applications have the need both for increasing the speed of calculations and for storing and viewing large amounts of specialized information. This paper addresses the latter of these two needs: a review of current literature in scientific data management shows computational chemistry to be fairly typical among sci...