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23 Jan 2024
updated 23 Jan 2024

Unless you're quite exceptional, which I'm not, the prerequisites for success in chemical research are generally a combination of experimental capability, theoretical and/or computational skill, plus almost limitless energy, persistence and optimism, all in appropriate proportions. I had always yearned for the theoretical option, but rapidly discovered in practice that a computational emphasis would be more realistic than pure theory. But so many quantum mechanical applications to chemical theory had already been wrapped up in the preceding twenty years that it was very difficult to see what I could usefully contribute and move my nascent programming skills up the learning curve at the same time.

The tangible legacy of four years' toil eventually comprised just three useful programs - a molecular integrals package that would be subsumed into the completely comprehensive package later to be developed postdoctorally, an immensely useful program COATOM for computing molecular atomic coordinates from structural data, and an undeniably successful program ANGLIA for UV and CD spectrum analysis (sometimes called deconvolution of molecular spectra).

To find out more about COATOM, please click COATOM

To find out more about ANGLIA, please click ANGLIA

In each case you will find background details, program documentation and the opportunity to download the program together (when eventually available) with an interactive GUI (Graphical User Interface), if I can successfully resurrect the VB6 and Excel VBA programming skills that I acquired towards the end of my working life in corporate IT.