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Material Measurement Laboratory /Chemical Sciences Division

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.

About

Chem_Info_Res_Group

The Chemical Informatics Group (CIG) develops and applies theory and simulation at various length and time scales to calculate a wide variety of chemical and physical properties of molecular and complex systems relevant to industry, government agencies and research institutions.  The CIG establishes the accuracy of computational methods by compiling comparisons to measured values. The group 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.

Select Focus Areas

Space filling models of bent and straight alkyl chains tethered to silica that represent disordered and ordered models.
Fundamental Studies of the Conformational Phase Behavior of Chain Molecules at Interfaces
Map of the Northern hemisphere Pacific Ocean, with environmental specimen sampling sites indicated with data points in the Hawaiian Islands, Alaska, and Bering Sea locations.
Classification Methods for the NIST Biorepository
Illustration with logo style printing: “organic ingredients”, “100% natural”, “100% organic”; “natural ingredients”, and “authentic” centered in bold letters.
Machine Learning to Predict Food Provenance

News and Updates

White paper box package containing label that reads Standard Reference Material 1641f Mercury In Water. It also contains a danger sign, NIST logo and additional small print that is not legible.

SRM Story: SRM 1641f Mercury in Water

Natural erosion and weathering of rocks and soils, as well as inputs from industrial processes, contribute to the mineral content of groundwater, rivers, lakes...

Latest Publications

Best-Practice Reporting for Porous Materials Adsorption Data

Author(s)
Daniel Siderius, Louis Vanduyfhuys, Jack Evans, Paul Iacomi, Veronique Van Speybroeck, Volodymyr Bon, Stefan Kaskel
Recent decades have seen an enormous evolution of novel porous materials for catalysis, energy efficient processes, and sustainable technologies to improve life...

Software

chromatography program

Simulated Chromatographic Data

The following information is provided as an aid in the validation of mathematical models used in quantitation with chromatographic data. This data may also be
ABACUS Fiigure

The NIST ABACUS

Providing automated, virtual assistance in statistics for chemical analysis The NIST ABACUS ( App for Bayesian Analysis of Chemical quantities Using Shiny) is

Tools and Instruments

Ozone Standard Reference Photometer

DESCRIPTION The Standard Reference Photometer (SRP) Program began in the early 1980s as collaboration between NIST and the U.S. Environmental Protection Agency

Awards

2026 - Dal Nogare Award---Andre Striegel

The Chromatography Forum of the Delaware Valley honors Dr. André Striegel of the NIST Material Measurement Laboratory with the prestigious Dal Nogare Award, given to an outstanding scientist in the field of chromatography. He is honored for his...

Press Coverage

Contacts

Group Leader

Office Manager

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