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This book deals with an outline of the theoretical/computational algorithms required to carry out a study of reaction mechanism in the framework of the transition state theory. Since the goal of computational study of kinetics and reaction mechanism are finding equilibrium geometries, transition states and reaction paths lie on a potential energy surface (PES) connecting reactants and products to the transition states, an overview of computational algorithms is required for the understanding of the theoretical tools remain behind. Thus, herein, the geometry optimization procedure of both for...

The principal aim of this text is to ensure that it presents all the material required for a course in thermodynamics for college students in a compact way. Reading this book on thermodynamics and studying the question and answers presented in a logical and progressive manner cover the necessary thermodynamics for the most undergraduate chemistry course. Additionally, the mathematical portions are discussed in a lucid manner which helps the students to apply the outputs of thermodynamics in various fields. I hope that students may find this text useful and I would be glad to hear from...