Anne M. Chaka

The focus of this paper is on how scientific computing and information technology (IT) can enable technical decision making in the chemical industry. The paper contains a current assessment of scientific computing and IT, a vision of where we need to be, and a roadmap of how to get there. The information and perspectives presented here come from a wide variety of sources. A general perspective from the chemical industry is found in the Council on Chemical Research s Vision 2020 Technology Partnership, several workshops sponsored 

Information organized data that leads to insights regarding relationships— knowing what works 

Wisdom having sufficient understanding of factors governing performance to reliably predict what will happen—knowing what will work 

What is the current statns of chemical and physical property data Pnblished evalnated chemical and physical property data donble every 10 years, yet this is woefully inadequate to keep up with demand. Obtaining these data requires meticulous experimental measurements and/or thorough evaluations of related data from multiple sourers. In addition, data acquisition prex esses are time- and resource-consuming and therefore must be initiated well in advance of an anticipated need within an industrial or scientific application. Unfortunately a significant part of the existing data infrastructure is not directly used in any meaningful 

The CCCBDB is currently the only computational chemistry or physics database of its kind. This is due to the maturity of quantum mechanics to reliably predict gas-phase thermochemistry for small (20 nonhydrogen atoms or less), primarily organic, molecules, plus the availability of standard-reference-quality experimental data. For gas-phase kinetics, however, only in the past two years have high-quality ( 2% precision) rate-constant data become available for H and OH transfer reactions to begin quantifying uncertainty for the quantum mechanical calculation of reaction barriers and tunneling. There is a critical need for comparable quality rate data and theoretical validation for a broader class of gas-phase reactions, as well as solution phase for chemical processing and life science, and surface chemistry. 

---

Gordon E. Brown, Jr. Thomas P. Trainor and Anne M. Chaka... 

Anne M. Chaka, National Institute of Standards and Technology, 100 Bureau Dr., STOP 8553, Gaithersburg, MD 20899 U.S.A. 

Anne M. Chaka, National Institute of Standards and Technology... 

Francesca Tavazza, Lyle E. Levine and Anne M. Chaka, Hybrid Methods for Atomic-Level Simulations Spanning Multi-Length Scales in the Solid State. 

---