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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

Climate Science

The National Institute of Standards and Technology (NIST) is working to advance measurement capabilities needed to study the world’s climates. Climate Science


MOFX-DB: An online database of computational adsorption data for nanoporous materials

N. S. Bobbitt, Kaihang Shi, Benjamin J. Bucior, Haoyuan Chen, Nathaniel Tracy-Amoroso, Zhao Li, Yangzesheng Sun, Julia Merlin, Joern Ilja Siepmann, Daniel Siderius, Randall Q. Snurr
Machine learning and data mining coupled with molecular modeling have become powerful tools for materials discovery. Metal-organic frameworks (MOFs) are a rich



Group Leader

Office Manager