Energy industries research needs

Nowadays a number of trends in the hydrogen energy industry involved in researching hydride materials (HM) are on the brink of introducing such materials into industry. As a result there obviously arises a vital need in technologies for industrial production of the said materials. 

Keller, J. G., Soelberg, N. R., and Kessinger, G. F., Industry-Identified Combustion Research Needs, Report no. INEL-95/0578 (DE96003785), U.S. Department of Energy, Washington, D.C., 1995. 

Not only can quantum mechanical calculations supply force field parameters, but they can also be applied directly to determine amenable three-dimensional molecular structures and their relative energies. Molecular mechanics calculations are fast and extremely accurate for molecules within the domain of the force field parameterization. However, complex heterocyclic-containing molecules, such as encountered frequently in industrial research, may require the development of so many new force field parameters that it makes more sense to apply quantum mechanical methods directly to the complex molecule itself. More will be said about this strategy later. It is important then for the chemist to know when a certain computational tool is needed and when it is to be avoided. 

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