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Naturally, one of the largest funding sources in the U.S. for academic chemistry and in nanoscience research is the National Science Foundation. As a prospective faculty member, I obviously have been thinking about grant funding opportunities.

For those who aren’t familiar with the process, there are two major criteria from most grant agencies:

• Scientific merit (i.e., how good is this idea? how creative and original? how does it impact the field?)
• Broader impact (i.e., how does this benefit society? how does it affect areas outside the field? teaching/outreach? under-represented groups?)

Interestingly, I’ve heard several presentations in recent months from NSF staff on the use of computers (or “cyberinfrastructure” as the NSF terms it) in science. While some of the focus has been on research (at the “scientific merit” level), some has also been illustrating that outreach is needed to provide broader impact of research through the development of more infrastructure.

Put simply, the implication that I picked up was that proposals which offered some push to improve computer integration (or a variety of other “infrastructure” problems) would gain some favor. That’s not to say that that particular proposal would be funded, but that good proposals might improve their funding chances with some effort in this area.

The NSF apparently feels strongly enough to get the message out, that there was a guest editorial in Chemistry and Engineering News entitled “Cyber Enabled Chemistry” by Arthur B. Ellis and Sangtae Kim (directors of the NSF’s Chemistry and Shared Cyberinfrastructure divisions, respectively).

The report of a recent NSF-sponsored workshop on “Cyber-Enabled Chemistry” says in part (emphasis mine):

Finally, models, algorithms and software must be carefully integrated. Common component architectures, common interfaces, and inter-language “translators,” for example, will facilitate software integration and interoperability; while better methods of integrating I/O, standardized formats for input (such as babel and CML), and error/accuracy assessments within a framework will facilitate integration. We encourage the support, development, and integration of public-domain community codes and, in particular, the solving of associated problems such as long-term maintenance, intellectual property, and tutorial development (with recognition of the varying expertise of likely users).

I find this very interesting indeed.

I’ve worked on Open Babel and to some small degree Chemistry Markup Language and other projects in my free time. I think of it as “outreach” to a broader community and feel that these efforts have provided much better productivity in my own research. (Incidentally, I’ve turned down a few offers to work on Open Babel full time. Coding is a side-project for me — I’d much rather mainly focus on other scientific problems.)

But now, it appears that “public-domain” (and presumably open source) software tools are very good for chemistry research. I’ll have to keep that in mind when writing grant proposals.

I’d love to fund some part-time undergraduate programmers to work on “cyber-enabled” chemical programs…