Computational Organometallic Chemistry  book cover
1st Edition

Computational Organometallic Chemistry

ISBN 9780367397494
Published December 13, 2019 by CRC Press
442 Pages

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Book Description

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.

Table 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.

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Cundari, Thomas R.