This means much faster progress when developing things like new drugs or materials.
Most importantly, computational chemistry helps to overcome inherent limitations in analytical chemistry, which means the two approaches complement each other.Ĭomputational chemical simulations can help predict chemical reactions and materials. Most of which we mere computer geeks at Titan have no hope of understanding. Using Gaussian its possible to perform a staggering number of simulations. Today we’re up to version 16 and luckily it will work on a workstation small enough to fit on a desk, or even a workstation laptop! It was first released in 1970, when the typical scientific computer required a truck to transport it anywhere. Gaussian is a pioneering software package in the field of computational chemistry.
This branch of chemistry is called computational chemistry and one of the most popular packages is Gaussian. At Titan we’re all geeks, but not the sort of geek who dreams about creating the next metamaterial or winning a Nobel for chemistry, So it was a little shocking to find out that modern chemistry is 90% math and very little “meth”.īack in the 1970s, right at the beginning of computers becoming practical for mainstream use, it didn’t take chemists long to develop software that would speed up their math exponentially.
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