Computational Organometallic Chemistry

This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.

List of contents

Introduction: computational organometallic chemistry. Methods: molecular mechanics-based methods; quantum methods; hybrid methods. Applications: organic/medicinal chemistry; catalysis; transition metal chemistry; F-element chemistry; main group chemistry.

About the author

Cundari, Thomas R.

Summary

This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.

Product details

• Authors: Thomas R. Cundari
• Publisher: Taylor & Francis Ltd.
• Languages: English
• Product format: Paperback / Softback
• Released: 31.08.2019
• EAN: 9780367397494
• ISBN: 978-0-367-39749-4
• No. of pages: 442
• Subjects: Natural sciences, medicine, IT, technology > Chemistry > Inorganic chemistry; SCIENCE / Chemistry / Inorganic, SCIENCE / Chemistry / General, SCIENCE / Chemistry / Physical & Theoretical, Life sciences: general issues, Physical Chemistry, Inorganic Chemistry