Application of Modern Computers in in-silico Chemical Simulations

With the recent advances in computer hardware and programming codes for running quantumchemical and molecular dynamics simulations in a massively parallel manner, the in-silicotools have become a reality for modeling chemical systems of interest [1]. The software packagesare becoming more advanced and intuitive. Their documentation has become very easyto follow and their graphical user interface, in some cases is so user-friendly that not muchcoding or quantum background is required for running simulations [2]. This provides an opportunityfor the experimental chemical community to use these tools on a daily basis for exploringtheir systems. This project provides some examples of the application of quantumchemical calculations.