Computational Chemical Journey

Welcome to Journey School!

 

A Journey brings us to new thrill, adventure and lot of hopes. To reach the destination our main aim to find the best suitable path with minimum energy loss. In chemical journey catalyst helps to reach this destination. Now a days on the era of internet before we start any physical journey  we try to know the route from google search. With the advance of computers and algorithms, before we start any experiment at laboratory to reach the desired product, we can feel this path with computer programs. Over the past few decades, among other theories Kohn–Sham density functional theory (DFT) is most widely used to find these reaction paths and develop catalyst materials for various applications on diverse reaction conditions. Understanding the nature at atomic level with DFT makes possible to provide fundamental information from the bottom-up approaches for designing new types of catalyst.