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Kim Baldridge, staff scientist and computational chemist at the San Diego Supercomputer Center (SDSC), was one of 25 women researchers recently awarded a Visiting Professorships for Women (VPW) grant by the National Science Foundation's Education and Human Resources Directorate. This grant was created by the National Science Foundation (NSF) to give experienced female scientists and engineers the opportunity to conduct advanced research at academic institutions of their choice.

With the grant, Baldridge will spend one year in the Department of Chemistry and Biochemistry at the University of California, San Diego (UCSD), pursuing research and teaching. During her time at UCSD, Baldridge plans to further develop accurate computational models for studying the incorporation of solvent effects into quantum chemical calculations and to test them in applications to intermolecular electron transfer reactions. The reactions proposed are the subject of experimental investigations by chemistry professor John Simon and his group at UCSD.

In addition to conducting research, the VPW award will enable Baldridge to contribute significantly as an instructor at UCSD. During the year, she will teach two undergraduate/graduate courses in computational chemistry and modeling, as well as host a special "Women in Science" seminar program for graduate students.

VPW awardees are encouraged to provide strong role models for younger women entering the sciences and are expected-in addition to conducting their research-to devote 30 percent of their time to interacting with students through lectures, mentorships, and collaborative efforts. According to Baldridge, "Young women interested in pursuing careers in science require the support of other women who are established in their field and who share common experiences and goals. Senior female scientists can help motivate and encourage young women to continue pursuing their academic and professional goals in a field where they are largely underrepresented and frequently confronted with challenges that have less to do with the quality of their research and more to do with the politics of their gender."

Baldridge's most current research efforts focus on her expertise in molecular modeling. In collaboration with UCSD chemistry professor Jay Siegel's lab, Baldridge has carried out studies of trisbicyclo[2.1.1]hexabenzene, the first simple benzene structure with localized double bonds, which was designed by Siegel and then chemically synthesized in his laboratory. [Burgi, H.-B.; Baldridge, K.K.; Hardcastle, N.F.; Gantzel, P.; Siegel, J.S.; Ziller, J. Angew. Chem. Int. Ed. Engl. 1995, 34, 1454.] Synthesis of this kind of molecular structure has been a goal of chemists for more than 60 years. Baldridge used various quantum mechanical models to computationally predict the structure before the experimental results were feasible, thereby aiding in the experimental process. Detailed analysis and visualization of this molecule was aided by QMView, a quantum mechanical viewing tool developed by Baldridge in collaboration with associate staff scientist Jerry Greenberg. According to Baldridge, graphics were essential to analyzing the detailed nature of the bonding in this structure, due to the complexity of the data generated in the calculations. Computation of the structure, total electron density surface, and the generation of the three-dimensional (3D) molecular orbitals, at a sufficient level of theory, are relatively computationally expensive calculations for this size molecule. Each computation generates considerable data that would be impossible to elucidate without the aid of visual tools.

Baldridge's interest in molecular modeling research can be traced to her position as a charter member of the team that developed GAMESS, a molecular electronic structure program developed under the direction of Mark Gordon of Iowa State University. Baldridge is integrally involved in the program's evolution to new applications, as well as to new platforms. Through work funded by the NSF (a past Women in Science award and the present VPW award), she has contributed to the development of new algorithms for the study of reaction path dynamics, the parallelization of current methods, and the creation of a graphical quantum mechanical interface tool. Currently, Baldridge is collaborating with A. Klamt of Bayer, Germany, to develop tools that include solvent-solute interactions in electronic structure calculations and thus allow for a better understanding of condensed phase chemical phenomena.

Baldridge's theoretical methods are employed and tested by collaborations with experimentalists Siegel and Simon of UCSD. She currently holds the position of Visiting Research Scholar in Siegel's group. The work with Siegel's group focuses on the rational design of novel carbon-based molecular architectures; the work with Simon's group centers on understanding charge-transfer interactions in photochemically-triggered ultrafast spectroscopy. Beyond her technical research interests, Baldridge is creating a multimedia chemistry education package that combines a self-paced modular instructional approach with a user-activated, 3D graphics interface. This package is soon to be implemented in the computational chemistry course that she team teaches at UCSD with Peter Taylor, associate director of SDSC's science department.

The VPW program is one of several NSF programs that addresses underrepresentation of women. The award provides funding for travel to the host institution, basic research expenses, and salary for a period of six to 15 months. The recipients of this year's awards, which total nearly $ 3.21 million, are geographically distributed across 15 states and represent 16 scientific fields.

Since 1982, nearly 350 women have received VPW awards. During a recent evaluation of the program, awardees who were asked to rate the impact of VPW reported that they spent nearly twice as much time on research during VPW as they did at their home institutions, and that their professional careers had benefited greatly. Ninety percent or more of awardees surveyed reported that the program had a positive impact on their research programs, professional development, and scientific reputation.

The San Diego Supercomputer Center, a national laboratory for computational science and engineering, is sponsored by the National Science Foundation, administered by General Atomics, and affiliated with the University of California, San Diego. For additional information, see http://www.sdsc.edu or contact Ann Redelfs, SDSC, redelfs@sdsc.edu, 619-534-5032.

For more information, contact:
Ann Redelfs, SDSC
619-534-5032
619-534-5113 fax
redelfs@sdsc.edu