Computational Chemistry for Experimentalists: A Nonspecialist's Guide to Practical and Predictive Simulations($150.00Value)

Description

Computational Chemistry for Experimentalists: A Nonspecialist's Guide to Practical and Predictive Simulations empowers chemists―especially those at emerging institutions or in small and medium enterprises―by transforming foundational chemical concepts into practical computational skills. A modular approach, paired with hands-on video tutorials, ensures that even nonspecialists can confidently apply simulations to their research, regardless of career stage or specialization. Beyond its accessible structure, the book features six modules covering core topics such as electronic structure theory and molecular dynamics. Ten experimental modules focus on simulating specific laboratory techniques―reaction mechanisms, NMR, UV/vis, band structures, XPS, and organometallic chemistry. Regularly updated online tutorials complement the material, providing project-based, real-world training. By bridging theory and practice, this guide serves mid-career professionals, undergraduate and graduate students, and early-career researchers, making computational chemistry approachable and practical for all experimental chemists. Ben's free online course complimenting this book is available on GitHub: https://github.com/bjanesko/ComputationalChemistryForExperimentalists Provides experimentalists with a simple and accessible on-ramp to computation for non-specialists - Highlights the idea that computational chemistry’s core ideas, including chemical bonding, hybridization, and molecular structure are part of core chemical knowledge - Includes relevant equations and algorithmic details - Enables readers to rapidly acquire the most relevant knowledge - Includes modules that are paired with online video tutorials, providing real-world-hands-on training using different software packages Builds on the core chemical concepts of molecular structure, bonding, hybridization, and reactivity, providing comprehensive knowledge on computational chemistry 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. Ben Janesko received a BS in Chemistry from Allegheny College (1999) and a PhD in Chemistry from Carnegie Mellon University, USA (2004). He completed postdoctoral research at Rice University, USA. Since 2009, he has been on the faculty of Texas Christian University (TCU), USA. His research group develops methods at the interface of density functional theory and ab initio wavefunction theory, including beyond-zero-sum and rung-3.5 density functionals, and applies these methods alongside experimentalists. The Janesko Group’s methods are released in the Gaussian 16 electronic structure package, the Multiwfn interpretive package, and as an add-on to the open PySCF package. Dr. Janesko