Computational Modeling of Homogeneous Catalysis

This book presents an updated account on the status of the computational modeling of homogeneous catalysis at the beginning of the 21 st century. The development of new methods and the increase of computer power have opened up enormously the reliability of the calculations in this field, and a number of research groups from around the world have seized this opportunity to expand enormously the range of applications. This text collects a good part of their work.
The volume is organized in thirteen chapters. The first of them makes a brief overview of the computational methods available for this field of chemistry, and each of the other twelve chapters reviews the application of computational modeling to a particular catalytic process. Their authors are leading researchers in the field, and because of this, they give the reader a first hand knowledge on the state of the art.
Much of the material has been certainly published before in scientific journals, but we think it has been never put together in a volume of this type. We sincerely find the result impressive, both in terms of quality and quantity. Without the restrictions of space and content imposed in scientific journals, the contributors have been able to provide a complete account of their struggles, and in most cases successes, in the tackling of the problems of homogeneous catlysis. The contributors were asked to emphasize the didactic and divulgative aspects in their corresponding chapters, and we think they have done a very good work in this concern.
The reader will be able to use the book as a reference to what has been already done, as a how-to guide to what he can do, or as an indicator of what he can expect to be done by others in the near future. Because of this, it should be of interest both to established researchers and to interested graduate students. As for the particular audience, it should be of interest both for experimental chemists interested in knowing more about the application of computational chemistry to their field, and for computational chemists interested in applications to homogeneous catalysis.