Computational chemistry literature

This chapter provides only a brief discussion of relativistic calculations. Currently, there is a small body of references on these calculations in the computational chemistry literature, with relativistic core potentials comprising the largest percentage of that work. However, the topic is important both because it is essential for very heavy elements and such calculations can be expected to become more prevalent if the trend of increasing accuracy continues. 

Cellular automata modeling, 17 Charge distributions, 2, 5, 14 Charge transfer, 18 Cheminformatics, 1, 7, 18 Chemometrics, 1 Clustering methods, 18 Computational chemistry literature, 2, 17 Conformational analysis, 2, 9 Coupled cluster theory, 14 Crystal polymorphs, 12... 

D. B. Boyd, this volume. The Computational Chemistry Literature. 

New applications, new methodologies, and new perspectives are offered in this second volume. We have arranged the contributions as follows. First are four chapters dealing with conformational analysis, molecular mechanics, and molecular dynamics. Following these are four chapters on quantum mechanically oriented topics and two chapters on quantitative structure-activity relationships (QSAR). Lastly, an essay focusing on pivotal papers and trends in the computational chemistry literature and an updated appendix on software for molecular modeling are presented. 

The hydrogen fluoride riddle was solved and the era of molecular Hartree-Fock computations was open. The need to have adequately large, polarized and balanced basis sets, is tantamount to require near to Hartree-Fock basis sets. The work was quickly written, submitted and printed [33] it was the first Hartree-Fock type computation for a many electron molecule with the clear message not to waste computer time and human effort with minimal basis sets. Well,... this was a rather strong message Indeed, minimal basis sets computations littered (embellished ) the computational chemistry literature for decades to follow, with the more or less acceptable excuse that computer time can be too expensive or not available. 

Since the computational chemistry literature associated with HIV protease is so extensive, and since specialized reviews already exist in this area, this section focuses on only a few of the more recent examples of peptide mimetic... 

In addition to parameters commonly used in many applications, this chapter includes some dD descriptors and molecular pD models that are not found in the standard computational chemistry literature. This is the case, for instance, for the topological and geometrical analyses of elastic chains and elastic surfaces. Their inclusion aims at giving the reader a broader perspective on the tools used in other related fields. 

A critical examination of computational chemistry literature shows clearly that the majority of the work is confined to molecules of the light atoms, that is, the first and second full rows of the periodic table. There are two problems associated with the calculation of heavy-atom molecules by ab initio methods. These are the large number of two-electron integrals and relativistic effects. 

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