Quantum Chemical and Molecular Dynamics Simulations for Beginners

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. The 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.

Key features

• Focuses on quantum chemical calculations performed for beginners
• Reviews the use of atomistic molecular dynamic simulations for various systems
• Presents detailed analysis of calculations and result analysis on real systems
• Includes usage of widely accepted software packages such as Gaussian and NAMD
• Explores basic parameters associated with designing a chemical system

This book is aimed at researchers and senior undergraduate students in chemical engineering, chemistry, and materials sciences.