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Quantum Chemical and Molecular Dynamics Simulations for Beginners
Hardcover
Technology & EngineeringChemistry
ISBN13: 9781032619286
Publisher: CRC Press
Published: Dec 23 2025
Pages: 236
Weight: 1.16
Height: 0.63 Width: 6.14 Depth: 9.21
Language: English
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.
Key features:
- Focuses on quantum chemical calculations designed for beginners
- Reviews the use of atomistic molecular dynamics 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 science.
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