Computational Chemistry for Experimentalists

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. - 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