I'm a high-school senior who has just taken the AP Chemistry exam and my teacher has just assigned me an end-of-year project exploring whatever aspect of Chemistry I want. I really enjoy computer programming as well (took the AP last year) and do it a significant amount in my free time, so I was considering finding a Chemistry project that involves some coding or computer modeling (or anything having to do with computers). Could anybody recommend some topics to check out? (I looked at molecular dynamics simulations, but a lot of that stuff contains multivariable calc./quantum mechanics, which might be a bit much).

  • $\begingroup$ Computational chemistry is pretty complicated. Even the classical stuff like MD or Force Fields might be too big a bite for your project. (I'll think about it a bit and maybe write an answer later) $\endgroup$
    – user37142
    May 4, 2017 at 14:29
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    $\begingroup$ As far as programming goes, Monte Carlo algorithms use fairly simple codes. Perhaps someone could design simple studies of finding equilibrium bond lengths in different diatomic molecules using a very simple force field. In such molecules, the only geometrical parameter to vary is the internuclear separation, so a Lennard-Jones potential could be used to find the most stable internuclear distance. This should be easily done in matlab, but I suppose you could use a range of different languages. $\endgroup$
    – Yoda
    May 4, 2017 at 14:38
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    $\begingroup$ This seems like a "shopping question", which aren't a good fit for this site. If you have specific questions on computational chemistry, we can possibly answer those, but solicitations of a list of suggestions here is a little too broad. $\endgroup$
    – R.M.
    May 4, 2017 at 14:50
  • $\begingroup$ If you want to learn something about quantum mechanics, simple model systems one could play around with are the Particle-in-a-Box or Hückel MO Theory. Nice applications are always calculating HOMO-LUMO gaps for dyes, although they do not perform very good. $\endgroup$
    – Feodoran
    May 4, 2017 at 14:50
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    $\begingroup$ Regarding MD, you can go pretty far with just a simple Verlet algorithm. $\endgroup$ May 4, 2017 at 15:02


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