Today the great challenge of chemical industry is how to create and manufacture highquality

high performance

environmentally friendly materials or products. Computational molecular science(CMS) is one of the most important tools in chemical engineering.One can design new materials or products more rationally thanks to the increasing understanding of quantitative structure-property relationships (QSPR) on the molecular level

which is a major success of CMS. It is proposed that it would be the next paradigm of chemical engineering. CMS involves calculations on the quantum (electronic and nuclear)

statistical (atomic or molecular)

and mesoscales

as well as methods that form “bridges” between scales. All these features are introduced in the paper

including their concept and methods

power and limits

with emphasis on the recent developments on the statistical scale. A noteworthy trend is that CMS is no longer “games” of physicians or chemists in their laboratories or on their computers

but a powerful tool of engineers in their real designs.