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Lecture Notes in Computational Chemistry
This lecture note explains the following topics related to Computational Chemistry: Basic Quantum Mechanics, Basic Mathematical Review, Molecular Hamiltonian, Two-Electron Systems and Spin, Hartree–Fock Approximation, Molecular Orbital Theory, Correlation Energy, Coupled Cluster Approaches, Moller–Plesset Perturbation Theory, Density Functional Theory, Molecular Properties and NMR Chemical Shielding.
Author(s): Jurg Hutter
152 Pages 
Advanced Computational Chemistry Lecture notes
Authored by Ryan J. Yoder, The Ohio State University; this is a PDF which explores applications of computational chemistry to challenging problems including chemical warfare and renewable energy. It outlines novel strategies which quinone methide precursors function as therapies and molecular baskets as bioscavengers of nerve agents. In addition, the book explores how to design iridium-based catalysts for the dehydrogenation of fatty acids and gives an overview of how computational chemistry intersects with more down-to-earth applications concerning health and environmental sustainability. To this end, it outlines the directions for future research; hence, it is a must-read for those interested in applied chemistry.
Author(s): Pekka Manninen
NA Pages
Computation, Simulation, and Theory in Chemistry
It's a free online resource from the University of Utah, that covers all the fundamental and advanced topics in computational chemistry-from Schrödinger equation to time-dependent methods in spectroscopy. The material discusses molecular dynamics and quantum-based theories applicable to condensed matter, giving insight to the ways of behaviors of stressed out metals, so it covers all aspects: the students will come to a genuine understanding of modern electronic structure methods. By combining the theory with practical applications, this helps aspiring chemists shape their knowledge and skills.
Author(s): University of Utah
NA Pages