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.
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.
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.