Early research computer

Theoretical chemistry had its origins in the QM theory developed in the 1920s. The early calculations were done on mechanical adding machines, and it was not till the 1950s that the early (slow) computers became available to research chemists. 

The emphasis is on simulation at the atomistic and electronic structural level. Computational techniques in general, and simulation in particular, however, play an important role throughout the whole research, development, and production process [5] (Figure 2). Successful translation of an early research result into a product or process with practical business impact requires that a series of hurdles at scale up, economic analysis, process, and engineering levels all be successfully passed. 

The Role of Computation. The important role that computation was to play in science was recognised at an early stage. The report of a working party5 on Future Facilities for Advanced Research Computing published in 1985 begins... 

This chapter provides an overview of the corrosion mechanisms of typical Mg alloys, most of which contain two or more phases. Magnesium (Mg) is a reactive metal and corrosion protection is an issue of importance [1] particularly for the automobile industry. The rapid increase in Mg use is due to its lightweight and good casting capabilities, particularly its ability to be diecast into large, thin sections. Typical examples are automobile seats, instrument panels, computer cases, etc. Reviews [1-4] and our early research [5-9] have indicated that the poor corrosion resistance of Mg alloys results from (a) the high intrinsic dissolution tendency of magnesium, which... 

All the early work was concerned with atoms, with Sir William Hartree regarded as the father of the technique. His son, Douglas R. Hartree, published the definitive book, The Calculation of Atomic Structures, in 1957, and in this he derived the atomic HF equations and described numerical algorithms for their solution. Charlotte Froese Fischer was a research student working under the guidance of D. R. Hartree, and she published her own definitive book. The Hartree—Fock Method for Atoms A Numerical Approach in 1977. The Appendix lists a number of freely available atomie structure programs. Most of these can be obtained from the Computer Physics Communications Program Library. 

The immense growth in the luminescence literature during the period between these two reviews had little to do with developments in fundamental theory. It was mainly due to the availability of new instrumentation, such as the photomultiplier (around 1950), the laser (around 1960), transistor and microcircuit electronics (around 1970), and ready access to laboratory computers (around 1975). All aspects of luminescence theory now being used to interpret luminescence measurements have been known since the early 1900 s and nearly all of the types of measurements now being made had been initiated with cruder techniques by 1930. We discuss here many of the latest techniques in luminescence analysis with selected highlights from the historical development of luminescence and a look at several recent developments in luminescence applications that appear likely to be important to future research. 

This little story contains mainly my personal recollection about how the computational chemistry project in the Lilly Research Laboratories began. An advantage of living longer than one s contemporaries is that there is no one around among the early participants to contradict my reminiscences. A more comprehensive history of this discipline may be found in the Bolcer and Hermann chapter in Reviews of Computational Chemistry [11]. I shall confine this commentary to what I remember about my own involvement. 

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