Introduction to Computational Chemistry and the working environment

Overview & Synopsis

PDF This
is an introductory overview of computational chemistry. Here, emphases are on
applications and on the nature of the working environment. Some important topics
covered here are: Molecular potential energy and a few techniques to build
molecular structures graphically. The material is designed to familiarize
students and researchers with a few of the foundational concepts of
computational chemistry, showing how computational tools can model and predict
molecular behaviors. This resource explains the theoretical underpinnings and
practice of molecular simulations with a view to improving understanding about
the application of computational methods in different contexts in chemistry.