Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Chemical Informatics Group

The Chemical Informatics Group develops and applies theory and simulation at various length and time scales to calculate a wide variety of chemical and physical properties of gas, liquid, and solid molecular systems.

The Group establishes the accuracy of computational methods by compiling comparisons to measured values. It develops new algorithms for chemical informatics, data analysis, and molecular simulation, as well as new standards for the management, validation, and dissemination of computational and experimental data. The Group's efforts are performed in support of measurement science in areas such as chemical manufacturing, environment and climate, energy, biomedical and health, and advanced materials.

Chem_Info_Res_Group

 

Projects and Programs

Explosives Decomposition Chemistry

High-energy materials are commonly used as military explosives and as advanced propellants. The detailed chemical reactions responsible for detonation

Prediction of Global Warming Potential

The global warming potential (GWP) of a number of compounds used by U.S. industry is not known or poorly known. Working with the EPA, a set of nearly 1,200

Publications

Awards

Contacts

Group Leader

Office Manager