After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive...

The art of chemistry is to thoroughly understand the properties of molecular compounds and materials and to be able to prepare novel compounds with p- dicted and desirable properties. The basis for progress is to fully appreciate and...

Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling...