Veröffentlicht in Henry Rzepa's Blog

The (hopefully tongue-in-cheek) title Mindless chemistry was given to an article reporting[cite]10.1021/jp057107z[/cite] 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.

References

Physical and Theoretical Chemistry
Englisch

Mindless Chemistry

Veröffentlicht in The Journal of Physical Chemistry A
Autoren Partha P. Bera, Kurt W. Sattelmeyer, Martin Saunders, Henry F. Schaefer, Paul v. R. Schleyer