Intellectual Merit: Computational science is at the intersection of the Sciences (Biology, Chemistry, Physics, etc.), Computer Science and Applied Mathematics (Numerical Analysis, Modeling and Simulation). Computational science is now considered the third leg of science after theory and experiment. The use of computational science in government laboratories, industry, graduate, and professional institutions has generated a corresponding demand for undergraduates trained in the techniques of computational science- mathematical, computing and science skills. Furthermore, teaching science, technology, engineering and mathematics at any level is no longer about inundating students with facts. The development of critical thinking skills as well as the ability to understand abstract concepts is an essential component of the learning process. Active participation by the student (discovery approach) and teacher (facilitator) are essential. While existing department instrumentation has been used to provide hands-on experience in laboratories and undergraduate research, the very important area of computational science and computational chemistry in particular remains very sparse in our present curriculum. Additionally, the department has incorporated in the curriculum a strong undergraduate research component, starting as early as the freshman year. Mindful of national trends, the overall objective of this project is the adaptation and implementation of existing computational science, in particular, computational chemistry applications (from successful NSF and DoE supported initiatives and the literature) across the chemistry curriculum. A Computational Chemistry Laboratory is being created by using fifteen existing workstations, twenty-five new student graphics workstations, sixteen wireless laptop computers, and a multiprocessor Linux server networked to the campus fiber optics network and available for on- and off-campus access, as well as the appropriate software packages to accomplish this goal. Broader Impacts: The hardware and software being implemented are providing increased facilities for experiential training for the students. Each year, 1100 -1200 students from the different STEM disciplines take the broad range of courses offered by the Chemistry Department. The facility is providing for the development and implementation of new courses (molecular modeling, bioinformatics, etc.) in the chemistry and biology departments in order to attract students (undergraduates and high school) as well as faculty from the various STEM disciplines. Student involvement in research is an integral part of the many efforts to encourage and prepare undergraduates to enter graduate programs as well as the work force. Additionally, during the summers a number of projects have high school participants (NASA Sharp). Research activity in the Department of Chemistry is being greatly enhanced with the acquisition of the new computing equipment. In addition to chemistry majors, the department is involved in training programs with other departments on campus, and often students from other departments work with chemistry faculty and students on collaborative projects. All students supported by NSF (HBCU-UP) and other grant programs such as MARC-USTARS are expected to participate in research. The new equipment is allowing broader research offerings to more undergraduate and graduate students.
