Chemical Reactivity: Unveiling the Latest Approaches and Applications for Assessing Chemical Reactivity

By Sava Kaya, Author

The rapid growth of technology in chemical assessment has led to significant advancements in understanding chemical reactivity in recent years. However, discovering the most effective methods for assessing chemical reactivity can be a daunting task, as key information is often scattered across multiple research fields. In response, Chemical Reactivity, Volume 2: Approaches and Applications brings together the knowledge of a global team of experts to present the latest approaches and strategies for computational assessment of chemical reactivity.

A Comprehensive Overview of Conformer Searching Techniques and Beyond

The book begins with an in-depth exploration of conformer searching techniques, providing a solid foundation for understanding the complexities of chemical reactivity. The subsequent chapters delve into advanced methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics, and polarizability. A unified approach to the rules of aromaticity is also presented, followed by methods for assessing interaction energies and the role of electron density in various analyses.

Algorithms and Quantum Chemical Methods for Chemical Reactivity Assessment

The book further discusses algorithms for conformer searching, partitioning, and a range of quantum chemical methods. These cutting-edge approaches enable researchers to refine their understanding of chemical reactivity and apply novel strategies for structure prediction.

A Valuable Resource for Students and Researchers Alike

Chemical Reactivity, Volume 2: Approaches and Applications is an indispensable resource for students, researchers, and professionals seeking to refine their skills in applying the latest approaches for assessing chemical reactivity. By consolidating the knowledge of experts in the field, this book provides a comprehensive platform for exploring the latest methods and strategies in chemical reactivity assessment.

Key Features:

• Compiles a broad range of contemporary methods and approaches for reactivity and structure prediction
• Highlights the application of chemical reactivity strategies for investigating areas such as aromaticity, halogen bonds, and electronic materials
• Includes discussion of computational tools for exploring molecular spaces from different angles, including interaction energies, quantum similarity, and electron density

Product Details:

Publisher: Elsevier Science

Publication Date: May 15, 2023

Language: English

ISBN: 9780323902595, 9780323906289