BOOK REVIEWS
J. Chem. Inf. Comput. Sci., Vol. 37, No. 3, 1997 625
BOOK REVIEWS Parallel Computing in Computational Chemistry. Edited by Timothy G. Mattson. ACS Symposium Series 592. American Chemical Society: Washington, DC. 1995. viii + 222 pp. Hardcover: $69.95. 0-8412-3166-4. This book is based on “Parallel Computing in Computational Chemistry” symposium held at the 207th ACS National Meeting in San Diego, March 13-17, 1994. It covers papers that are a reflection of authors’ work. It can be useful to both novice and experienced parallel computational chemists. Novice readers can benefit from topics such as concepts and jargon of parallel chemistry, overview of parallel ab initio programs, program GAMESS, psudocodes, and various algorithms in parallel molecular dynamics. More experienced parallel computational chemists can enjoy such topics as object-oriented programming, Tool Command Language (TCL), Global Arrays (GA) package, parallel fast multipole approximation, the force decomposition algorithm, and the use of distributed shared memory in post-Hartree-Fock calculations. In the book one can learn about a variety of methods and hardware usage in computational chemistry from parallel Single InstructionMultiple Data (SIMD) machines to cost effective workstation clusters.
Zahra Behdadfar Kamarei Isfahan UniVersity of Technology, Iran CI960428A S0095-2338(96)00428-3
Electronic Conference on Trends in Organic Chemistry: ECTOC-1/CD. June 12-July 7, 1995. Edited by Henry S. Rzepa, Jonathan M. Goodman, Christopher Leach. The Royal Society of Chemistry: London. 1996. CD-ROM disk. L50 (plus VAT in the UK); U.S. $95.00. Were you on sabbatical in Lower Slobovia in the Summer of 1995 with no communication to the outer world? Did your Internet provider go bankrupt in Midsummer? If you missed the first ECTOC electronic conference for these or any other reasons, take heart: ECTOC-1 is now available on CD-ROM. This version can be run on your own machine at your leisure and provides most of the features provided in the online version (http://www/ch.ic.ac.uk/ectoc/). Admittedly, some of the hyperlinks lead to files available only on the server, but the conference is very usable in this medium. In fact, usage may be superior if your link to the Web is not very fast. Requirements include a loading of Netscape (v. 2.0 preferred, 1.1 usable) plus RasMol or a similar molecule viewer to rotate 3D molecular images. The conference is a collection of 75 papers on organic chemistry, grouped as six keynote papers (by such names as Albert Padwa and J. I. G. Cadogan), 35 synthetic, and 34 physical organic/mechanistic/ biological. Effective use is made of color not only for hyperlinks but also for highlighting and identifying fragments of molecules undergoing rearrangement reactions. Hyperlinked items include titles to text of papers, structures to preparations in the Experimental Section, and figures in text to the figures themselves. A molecule database with a hypertext glossary (described in a paper by editor Henry Rzepa) allows molecules to be searched by substructure and associated properties. Structures, 2D GIF images, can be viewed separately, saved, or printed. The E-mail discussion is documented, although following the threads is not always straightforward. In addition, many questions and much discussion was directed to the presenters and does not appear on the list. Usage statistics can be calculated for each paper. Efforts have been made to make this seem like a residential conference and not just a virtual conference. A list of all participants is provided, including those providing discussion. A matrix of photos of authors is provided. Clicking on a photo yields either an enlargement or recalls the text of the author’s paper. “Other conference activities” is unfortunately limited to the online version but included tours of the Natural History Museum, the San Francisco Exploratorium, and
London. Chemical Abstracts Service abstracted and indexed 66 of the 75 papers from this CD-ROM. This reviewer applauds the publisher and editors for extending the scope of electronic conferences to a wider audience, plus the advantages of a “living” archival tool. The CD-ROM publication of the 1996 conference, ECHET96, Trends in Heterocyclic Chemistry, is eagerly anticipated.
Robert E. Buntrock Buntrock Associates, Inc. CI960437J S0095-2338(96)00437-4
Introduction to Theoretical Organic Chemistry and Molecular Modeling. William B. Smith. VCH: New York. 1996. 192 pp. $59.95. ISBN 1-56081-937-5. This book was obviously written by a professor with considerable experience teaching theoretical organic chemistry. The alternation of theory and example create an excellent flow throughout the book. The book discusses the areas of Hu¨ckel MO theory, PMO, aromaticity, applications of Hu¨ckel theory, pericyclic reactions, molecular mechanics, semiempirical methods, and ab initio methods. The theoretical coverage is at a level that gives familiarity with the assumptions involved but avoids tiresome derivations. The chapters do an excellent job of discussing the strengths and weaknesses of each method. The interesting examples of how each method can be applied to understand organic reactions are very valuable. Many chapters have bibliographies leading students to more advanced discussions. The chapters incorporate examples and exercises using common programs, such as PCMODEL, CAChe, MOPAC, and programs available from the J. Chem. Educ. While information on the source of each program is available in the footnotes, it would be more convenient for instructors to have the software sources listed separately and with more complete information to aid in acquiring them for a class. The appendix includes a short program in basic for computing eigenvalues and vectors. This commendable inclusion helps students have a more hands-on feel for basic MO theory. Most programs are now designed to insulate the users from many technical details to make the use easier, and thus they lose their didactic value for the methodology involved. I recommend this book as a text for advanced undergraduate or introductory graduate classes on theoretical organic chemistry. It is a concise introduction to theoretical organic chemistry that could be covered neatly in one semester.
Matthew Clark The Institute for Scientific Information CI970384L S0095-2338(97)00384-3
The Information Revolution: Impact on Science and Technology. Edited by J.-E. Dubois and N. Gershon. (Data and Knowledge in a Changing World) Springer: Berlin. 1996. 273 p. $115.00. ISBN: 3-540-60855-9. This book is part of the CODATA series, Data and Knowledge in a Changing World. The monograph is an edited compilation of essays on the pure and applied concepts of scientific data management, provision, and research. Six chapters, each with an average of five essays/chapters, fall into two very broad categories: (1) the state of the information society and (2) examples from the growing world of scientific information collaborative projects.
