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Quantum Chemistry Molecules for Innovations
The book deals with the topics that are fundamentally related to the theoretical foundations as well as innovative quantum chemistry applications in molecular research. It caters to advanced topics, such as numerical solution of ordinary differential equations with spectral methods, use of pseudopotentials in composite methods, and quantum chemical calculations for various chemical systems, including exploration of molecular mechanisms involved in DNA mutations, charge carrier mobility in organic electronics, and compounds of high energy density. This book is designed for researchers and students who seek the application of quantum chemistry to advanced topics in materials science, biochemistry, and molecular engineering.
Author(s): Tomofumi Tada
212 Pages 
Introduction to quantum chemistry by Julien Toulouse
This note gives a detailed exposition to quantum chemistry, starting with the quantum mechanics of one electron and extending to systems with two or more electrons. It explains in detail how the principles of quantum mechanics are applied to the description of atoms and molecules, including detailed discussions of the Schrodinger equation and how it can be applied in simple systems. Material offers insight into how quantum chemistry methods evolve when applied to multi-electron systems, and thus is a good springboard for more advanced topics, including molecular orbital theory and electronic structure methods. The note would be especially suitable for those who have started taking quantum chemistry and wish to become familiarized with the foundation of quantum mechanical descriptions of matter.
Author(s): Julien Toulouse
46 Pages
Quantum Chemistry Introductory Material
This introductory note provides a sound basis in quantum chemical theory. It is structured by a brief overview of basic concepts, followed by close scrutiny of the GAMESS computational chemistry package and its applications. The note provides a starting point for the theory behind calculations performed in quantum chemical chemistry; it can be suitable for those new to computational chemistry or for students looking to get a foot in the door as regards practical tools for molecular simulation.
Author(s): Mark S. Gordon
NA Pages