Bibliography, computational chemistry

This chapter is in no way meant to impart a thorough understanding of the theoretical principles on which computational techniques are based. There are many texts available on these subjects, a selection of which are listed in the bibliography. This book assumes that the reader is a chemist and has already taken introductory courses outlining these fundamental principles. This chapter presents the notation and terminology that will be used in the rest of the book. It will also serve as a reminder of a few key points of the theory upon which computation chemistry is based. 

For many projects, a basis set cannot be chosen based purely on the general rules of thumb listed above. There are a number of places to obtain a much more quantitative comparison of basis sets. The paper in which a basis set is published often contains the results of test calculations that give an indication of the accuracy of results. Several books, listed in the references below, contain extensive tabulations of results for various methods and basis sets. Every year, a bibliography of all computational chemistry papers published in the previous... 

This chapter discusses the application of symmetry to orbital-based computational chemistry problems. A number of textbooks on symmetry are listed in the bibliography at the end of this chapter. 

This section provides a brief discussion of technical issues pertaining to modeling organic molecules. The bibliography focuses on pertinent review literature. Many computational chemistry methods can be applied to organic molecules. However, there are a few caveats to note as discussed here. 

The technical details of parallel linear algebra have been widely discussed in the research literature and are not repeated here. The interested reader is directed to the particularly accessible introduction and selected bibliography by Demmel et al., which has more than 200 references. Instead of concentrating on technical details, we layout, in general terms, the major issues important to developers of parallel computational chemistry applications. 

Progress in theory, availability of software and development of computer technology have created highly sophisticated systems for performing complex calculations on various chemical compounds. Computational methods are routinely used nowadays not only by theoretical chemists but also by experimentalists (cf. QCLDB bibliography [1]). There is no doubt that the future of computational methods is bright. However, two fundamental problems face further development of computational chemistry. 

This article will present a very brief sketch of the history and theory of wavelet analysis, and then list a few applications to physical and computational chemistry. The subject spans many disciplines, and its literature comprises thousands of articles and books, making it easy to venture beyond the current scope. The popular surveys in the bibliography are a good source of more general information the ambitious reader is invited to consult the more technical works for the mathematical details. Most applications to date are described in scholarly journals, but many are collected in edited compilations. " ... 

This chapter focuses upon selection algorithms, but it is perhaps worth mentioning that genetic algorithms, and related approaches to evolutionary computing, have been applied to several aspects of combinatorial chemistry the reader is referred to the reviews by Clark for an extensive bibliography of work in this area [67, 75],... 

Databases. Sites such as Bath Information and Data Services (BIDS) and web of Science (WOS) provide access to abstracts of recent publications use these to find relevant literature for specific topics. Access is via the websites at http //www.bids.ac.uk/ or http //www.webofscience.com you will need a username and password - check with your department or library. In the case of BIDS, it provides access to databases covering subjects from science, engineering and medicine to economics, politics, education and the arts. Specific databases offered include ISI citation indexes EMBASE (international biomedical information) INSPEC (physics, electronic engineering and computing) international bibliography of the social sciences (IBSS) The Royal Society of Chemistry databases and education databases. See also Table 46.2. 

Reactants, products and rate coefficients are of course the essential ingredients to any rate file. Several compilations of rate coefficients likely to be useful in interstellar chemistry are available, most notably Prasad and Huntress (1980). Other work deal with more specific classes of reaction, such as Anicich and Huntress (1986) for positive ion-molecule reactions. The chemical literature can also be of help, such as the Manchester Elementary Reaction Bibliography, a computer database of references to theoretical and experimental studies of neutral-neutral reactions, maintained by J.C. Whitehead at the University of Manchester. References to the rate coefficients used are very important in tracking down misprints and errors. Temperature dependence is of particular interest, since the power law and activation energy representations often used do not... 

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