Abstract
Recent developments in computer hardware and software, in addition to modern algorithms, have led to new era of scientific laboratories; called Lab-in-Silico. The simulation protocols have been evaluated for several types of chemical matters and reactions to simulate the real systems in the computers. There is no doubt in the importance of efforts in the experimental chemical laboratories to yield novel materials, but the simulation processes could push ideas into products at the higher accuracy. Knowledge about what happens during the reactions and the corresponding mechanisms is always an important task for those scientists working on the mystery of chemistry.
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