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Quantum Chemical and Molecular Dynamics Simulations for Beginners.
・ISBN 978-1-032-61928-6 hard GB£ 103.99
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| 著者・編者 | Mishra, Dhirendra Kumar / Paul, Nabendu / Das, Nipu Kumar / Kumar, Nikhil / Banerjee, Tamal, |
|---|---|
| 出版社 | (CRC Press, UK) |
| 出版年月 | 2025 |
| ページ数 | 236 pp. |
| 言語 | ENG |
| ニュース番号 | ＜A04-73732＞ |
解説
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.