Computational Chemistry for Experimentalists - by Benjamin G Janesko (Paperback)

Book Synopsis

Computational chemistry is becoming an essential component of the experimental chemist's toolkit. Computational simulations are now routinely included in experimental reports of reaction mechanisms, catalysis, NMR structure assignments, photochemistry emission, and more. Chemists at a broad range of institutions can now access high-performance computing hardware and open source and commercial software. Because of this, training is the most significant barrier to broad adoption of computational chemistry. While there are many very good training resources available to computational chemistry specialists, few resources support the nonspecialist. Computational Chemistry for Experimentalists: A Nonspecialist's Guide to Practical and Predictive Simulations is designed to lower this barrier. The text builds on the core chemical concepts of molecular structure, bonding, hybridization, and reactivity, transforming this core knowledge into a working knowledge of computational chemistry. These concepts are familiar to all chemists regardless of specialization. A modular structure is utilized to aid understanding; six core modules provide the basics of electronic structure theory and molecular dynamics. Ten experimental modules give details on simulating specific experimental techniques of interest to specific readers: reaction mechanisms, proton NMR, UV/vis, band structures, XPS, organometallic chemistry, and more. Each module is paired with online video tutorials, demonstrating the basic ideas using specific open-source & commercial software packages. Continued updating of these video tutorials provides a rich source of real-world-hands-on training materials complementing the text. The book provides straightforward, project-based introductions to computational chemistry, designed to build on the core chemical concepts shared by the target audience, aim to be a valuable contribution to the chemical literature. This book is written for chemists with a good grounding in organic and general chemistry who are at emerging research institutions and small and medium-sized businesses and seeking to incorporate computation into their research but whom are not primarily computational chemists. This includes mid-career chemistry professionals, as well as research teams including undergraduate, graduate, and early-career chemists.