Posts Tagged ‘automated stochastic search procedure’

Mindless chemistry or creative science?

Saturday, September 3rd, 2011
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The (hopefully tongue-in-cheek) title Mindless chemistry was given to an article reporting[1] an automated stochastic search procedure for locating all possible minima with a given composition using high-level quantum mechanical calculations. “Many new structures, often with nonintuitive geometries, were found”. Well, another approach is to follow unexpected hunches. One such was described in the previous post, and here I follow it to one logical conclusion.

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References

  1. P.P. Bera, K.W. Sattelmeyer, M. Saunders, H.F. Schaefer, and P.V.R. Schleyer, "Mindless Chemistry", The Journal of Physical Chemistry A, vol. 110, pp. 4287-4290, 2006. http://dx.doi.org/10.1021/jp057107z