Grant: Research Tools and Instruments - Category 1 (<$150,000)

Research in physical organic chemistry involves the thermodynamic and kinetic understanding of organic reactions that may be significant from an environmental or biological/pharmaceutical point of view. This research area is essential if, for example, better models for the study of global atmospheric contamination are to be developed or new drugs are to be designed or synthesized. Questions normally arise in trying to interpret experimental data that in most cases can only be approached from a theoretical perspective by means of high-level quantum-chemical methods which are usually very computationally demanding with respect to disk storage and memory. The theoretical approach to research in chemistry also allows the prediction of properties not yet measured. Research in computational physical organic chemistry relies solely on substantial computational resources, and nowadays the most cost-effective approach implies the use of PC Linux parallel clusters. This proposal is requesting funds for the purchase of an 8-CPU Linux parallel cluster. This equipment is an integral part of the Discovery Grant applied for, and it is essential for the work done in the Mora-Diez group that in addition to training undergraduate and graduate students, also involves international collaborators. The current computational resources of our group are insufficient and seriously affect the volume, type of research performed and the number of students trained in computational physical organic chemistry.