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.
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.