Computational Chemistry for Experimentalists: A Nonspecialist's Guide to Practical and Predictive Simulations

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/ComputationalChemistryForExperimentalistsProvides experimentalists with a simple and accessible on-ramp to computation for non-specialistsHighlights the idea that computational chemistry’s core ideas, including chemical bonding, hybridization, and molecular structure are part of core chemical knowledgeIncludes relevant equations and algorithmic detailsEnables readers to rapidly acquire the most relevant knowledgeIncludes modules that are paired with online video tutorials, providing real-world-hands-on training using different software packages Read more