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.



News and Updates

Projects and Programs


How reproducible are surface areas calculated from the BET equation?

Johannes W. Osterreith, James Rampersad, David Madden, Nakul Rampal, Luka Skoric, Bethany Connolly, Rob Ameloot, Joao Marreiros, Conchi Ania, Diana Azevedo, Enrique VilarrasaGarcia, Bianca Santos, Daniel Siderius
Porosity and surface area analysis plays a prominent role in modern materials science, where their determination spans the fields of natural sciences



Group Leader

Office Manager