The artwork of chemistry is to completely comprehend the houses of molecular compounds and fabrics and in an effort to arrange novel compounds with p- dicted and fascinating houses. the foundation for growth is to completely relish and essentially comprehend the intimate relation among constitution and serve as. The thermodynamic houses (stability, selectivity, redox potential), reactivities (bond breaking and formation, catalysis, electron move) and digital houses (spectroscopy, magnetism) depend upon the constitution of a compound. however, the invention of novel molecular compounds and fabrics with interesting prop- ties is frequently and to a wide volume in response to serendipity. For compounds with novel and interesting houses, an intensive research of experimental facts – cutting-edge spectroscopy, magnetism, thermodynamic homes and/or particular mechanistic details – mixed with subtle digital constitution calculations is p- shaped to interpret the consequences and entirely comprehend the constitution, homes and their interrelation. From those analyses, new versions and theories might emerge, and this has ended in the improvement of ef cient versions for the layout and interpre- tion of latest fabrics and significant new experiments. The chapters during this booklet accordingly describe numerous primary facets of constructions, dynamics and physics of molecules and fabrics. The methods, info and versions mentioned comprise new theoretical advancements, computational reports and experimental paintings from molecular chemistry to biology and fabrics science.