Quantum Chemical and Molecular Dynamics Simulations for Beginners

Free Download Quantum Chemical and Molecular Dynamics Simulations for Beginners
English | 2026 | ISBN: 1032619287 | 249 Pages | PDF EPUB (True) | 89 MB
This book provides an in-depth exploration of the dynamic field of computational chemistry. Spanning seven meticulously crafted chapters, it begins by laying a solid foundation in quantum chemistry and electronic structure theory, introducing essential tools and software that underpin computational chemistry calculations. The journey continues with a comprehensive examination of transition state analysis for interpreting reaction mechanisms, followed by an insightful discussion on modern solvation studies using QM/MM techniques and the practical implementation of hybrid models. This book concludes with an engaging dive into molecular dynamics simulations, enriched by real-world case studies utilizing NAMD and VMD to illustrate the complex behavior of molecular systems.