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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.

Chem_Info_Res_Group

 

Projects and Programs

Theoretical Mass Spectrometry

Mass spectrometry is an important technique in analytical chemistry, essential in areas including drug development, criminal and agricultural forensics

Thermodynamics of ATP in Solution

Quantum chemical calculations have proven to be a reliable tool for the prediction of thermodynamics quantities, particularly for smaller organic species

Publications

The role of molecular modeling & simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

Author(s)
Arni Sturluson, Melanie Huynh, Alec Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colon, Yongchul G. Chung, Daniel W. Siderius, Cory M. Simon
Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and

Contacts

Group Leader

Office Manager