About the Book



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Second Edition now available!

This web site serves as the companion to my book Computational Organic Chemistry, Second Edition published by Wiley. It provides access to supplementary materials for the book and to the ongoing blog.

The book provides a survey of examples where computational chemistry served to explicate problems in organic chemistry. The second edition inlcudes updates to the subjects covered in the first edition, along with a number of new studies, including two entirely new chapters. Details on the new materials in the second edition can be found in these blog posts.

Table of Contents

Any book that hopes to capture the status of a dynamic field like computational chemistry is destined to become out-of-date. Even between the time the manuscript is completed and the book is printed and distributed, research continues on, and the book is by definition incomplete. This blog serves as a mechanism to update the book, providing brief posts commenting on recent articles that touch on or expand upon the subjects discussed in the printed book.

The book's auxiliary web site and blog extend the printed version into Web 2.0 space. On this auxiliary site, I have included all of the citations with links (using the DOI) to the cited articles, where electronic versions of those articles exist. Please keep in mind that most of these articles are not open-access and it is up to the reader to secure proper access rights to these articles. Also, most of the figures of 3-D molecules are reproduced along with their 3-D coordinates (as xyz files). These coordinates can be downloaded into your favorite molecular visualization tool for manipulation and re-use. All figures of 3-D molecules that have a border are actually links to the 3-D coordinates that will automatically load up into a Jmol applet, allowing you to manipulate the structure on-screen, in real time, within the blog window. Simply click on the figure to get this to work!

In addition, the blog provides an avenue for feedback from the readers. I welcome readers to comment on the book and the blog posts. I am particularly interested in correcting any errors that may be present in the book (or the blog).

Steven Bachrach
Trinity University