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...

The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on multilayer neural networks. Within the last few years, we have seen the transformative impact of deep learning in many...

In the past few decades, computational resources have become more powerful every year and in addition methodology development has led to much more efficient techniques through parallelization of the calculations and the advent of density functional theory. These reasons make it possible for computational quantum chemists to work on relatively large chemical systems with a total number of atoms ...

The idea of similarity index was extended to the investigation of the effect of spin recoupling in chemical reactions. The approach was applied at the semiempirical AM1 level to a series of selected pericyclic reactions involving model examples of electrocyclic reactions, cycloadditions and valence isomerizations. Both allowed and forbidden reaction mechanisms were analyzed in each case with th...

A thermochemical rather simple experimental technique is applied to determine the enthalpy of formation of Diperoxide of ciclohexanone. The study is complemented with suitable theoretical calculations at the semiempirical and ab initio levels. A particular satisfactory agreement between both ways is found for the ab initio calculation at the 6311G basis This set level. Some possible extensions ...