Download Quantum Chemical and Molecular Dynamics Simulations for Beginners 2026
Quantum Chemical and Molecular Dynamics Simulations for Beginners book pdf download. 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.
- 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
Book details
- Author (s): Dhirendra Kumar Mishra, Nabendu Paul, Nipu Kumar Das
- Publication year: 2026
- Publisher: CRC Press
- Language: English
- ISBN: 1032619287, 9781032619286, 781040505724, 9781032694757, 9781032694733
- Pages: 249
- Book format: PDF
- File size: 11 MB
