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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
274Pages
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
NAPages
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
NAPages
