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
Table of Contents
1. Introduction and MotivationSection I: Core Modules2. Molecular Orbitals and Basis Sets3. Geometry Optimization4. Orbitals and Densities5. Dynamics and Conformational Sampling6. Atomic Charges, Electrostatic Potentials, and Multipole Moments7. Mean-Field Electronic Structure Approximations8. Data ProcessingSection II: Shared Modules9. Free Energies of Formation10. Transition States and Reaction Rates11. Continuum Solvent12. Ab Initio Wavefunctions13. Databases and Machine LearningSection III: Specific Experiments14. Ionization Potentials, Electron Affinities, and Redox Potentials15. Infrared and Raman Spectra16. NMR Spectra17. Band Structures18. pKa19. Absorption and Emission SpectroscopySection IV: Summary Examples20. Transition Metal Catalysis21. Drug Design
