Computational Chemistry

The jittery dance of molecules morphed and wiggled across the screen, eventually doing something that could change the way the world thinks about energy: The water molecules separated into their well-known components, oxygen and hydrogen.
Finding a cheaper, better way to part hydrogen from oxygen could vastly increase the appeal of hydrogen power; the short movie suggested that salting the water with nano-scale clusters of titanium dioxide might be the key. But the simulation, created using a computer program devised by UC Irvine scientists, wasn’t simply a fictional mock-up. It was not derived from difficult, time-consuming observations made from a laboratory bench. Instead, using the principles of quantum mechanics, the computer program generated its own forecast of how the molecules would behave, evolving them forward in real time.
Computational chemistry, once thought by some scientists to be a blind alley, now
offers the promise of allowing researchers to conduct virtual experiments without the messy, expensive and sometimes dangerous complications of a physical laboratory – though still yielding reliable results. Such simulations could bring powerful advances in everything from alternative energy to air-pollution control.