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Chemical Reactivity

Chemical Reactivity

Volume 2: Approaches and Applications

by Laszlo von SzentpalyGoncagul Serdaroglu Lei Guo and others
Paperback
Publication Date: 26/05/2023

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The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Exploring both traditional and advanced methods, Chemical Reactivity, Volume 2: Approaches and Applications presents the latest approaches and strategies for the computational assessment of chemical reactivity. Following an insightful introduction, the book begins with an overview of conformer searching techniques before progressing to explore numerous different techniques and methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics, and polarizabiiity. A unified approach to the rules of aromaticity is followed by methods for assessing interaction energies and the role of electron density for varied different analyses. Algorithms for .conformer searching, partitioning, and a whole range of quantum chemical methods are also discussed. Consolidating the knowledge of a global team of experts in the field. Chemical Reactivity, Volume 2: Approaches and Applications is a useful resource for both students and researchers interested in applying and refining their use of the latest approaches for assessing chemical reactivity in their own work. Key features: Compiles a broad range of contemporary methods and approaches for reactivity and structure prediction, Highlights the application of chemical reactivity strategies for the investigation of such areas as aromaticity, halogen bonds, and electronic materials, Includes discussion of computational tools for exploring molecular spaces from different angles, including solvation and interaction energies, quantum similarity, and electron density
ISBN:
9780323902595
9780323902595
Category:
Physical chemistry
Format:
Paperback
Publication Date:
26-05-2023
Language:
English
Publisher:
Elsevier
Country of origin:
United States
Dimensions (mm):
228.6x152.4mm

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