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Applications of Computational Chemistry OSU
This PDF Applications of Computational Chemistry towards Combatting Challenges in Chemical Warfare and Renewable Energy covers the following topics related to Computational chemistry : Introduction, The use of quinone methide precursors (QMPs) as a small molecule therapeutic towards reversing the aging of AChE upon exposure to chemical warfare agents, Molecular Baskets as a Pseudo-Bioscavenger for the Entrapment and Hydrolysis of Organophosphorus Nerve Agent, Design of Iridium-Based Catalysts for the Selective Dehydrogenation of Fatty Acids, Alternative Iridium–Based Catalysts for the Selective Dehydrogenation of Fatty Acid Derivatives, Thesis Conclusions and Future Directions.
Author(s): Ryan J. Yoder, The Ohio State University
221 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
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