Download Understanding Computational Chemistry and Materials Science 2026
Understanding Computational Chemistry and Materials Science, A Plain-English Primer on Molecular Simulation, Density Functional Theory, and AI-Driven Discovery for Scientists and Engineers. This book provides a practical and accessible introduction to computational chemistry, helping readers understand how modern computational methods support chemical discovery, molecular modeling, and materials research. It explains complex concepts in a clear, application-oriented manner, enabling students, researchers, and practicing chemists to confidently use computational tools alongside experimental approaches.
The book covers the fundamentals of quantum chemistry, molecular modeling, density functional theory (DFT), molecular dynamics, Monte Carlo simulations, electronic structure calculations, basis sets, molecular mechanics, statistical mechanics, and high-performance computing. It also discusses workflow design, model preparation, data interpretation, result validation, automation, reproducible research practices, and the integration of computational predictions with experimental data across organic, inorganic, biological, and materials chemistry.
Designed for graduate students, researchers, and professionals in chemistry, materials science, chemical engineering, and related disciplines, this book serves as a practical guide to applying computational chemistry methods for solving real-world scientific and engineering problems while improving the efficiency of research and molecular design.
Book details
- Author (s): C Louis-Charles
- Publication year: 2026
- Publisher: Springer
- Language: English
- ISBN: B0H14VR65B, 9798904980856, 9798904981082, 9798904981105
- Pages: 368
- Book format: PDF
- File size: 19 MB
