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Laboratory Of Computational Chemistry
This note covers the following topics: Semi-empirical calculation methods, elementary quantum chemistry, The Hartree-Fock Theory, relativistic theory of electronic structure, Semi-empirical calculation methods, The calculation of integrals, Electronic correlation processing: The interaction of configurations, The theory of perturbation, Coupled clusters, The renormalization group of the density matrix.
Author(s): University of Fribourg
NA Pages 
Introduction to Computational Chemistry and the working environment
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.
Author(s): NA
274 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