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Introduction to Molecular Science by Ageetha Vanamudan | 8.61 MB
Title: Introduction to Molecular Science
Author: 0
Description:
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:
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[*]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
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This book is aimed at researchers and senior undergraduate students in chemical engineering, chemistry, and materials science.
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