Chemical Informatics Group

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

Illustrated cube has crystal framework in gray with red balls interspersed in the open spaces.

To Remove CO₂ From the Atmosphere, Imagine the Possibilities

August 24, 2022

Computer simulation methods from NIST help speed up the search for carbon capture materials.

Projects and Programs

A Fundamental Study of the Conformational Phase Behavior of Chain Molecules at Interfaces

Ongoing

Chain molecules tethered or adsorbed to solid surfaces are at the heart of a wide range of technologies. Examples include colloidal particle stabilization

Classification Methods for the NIST Biorepository

Ongoing

We aim to identify chemometric fingerprints using artificial intelligence methods that reflect the temporal and geographic history of seabirds, and by extension

Illustration of satellite sensing of sunlight reflected by buildings, roads, water and trees to assess radiative warming of the earth.

Climate Science

Ongoing

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

Connecting Thermodynamic and Dynamic Properties of Bulk and Confined Fluids

Ongoing

It is well known that the physical properties of a fluid can change profoundly, and often non-trivially, when placed in a confined environment. Only for the

Publications

Classification and Authentication of Materials using Prompt Gamma Ray Activation Analysis

July 12, 2023

Author(s)

Nathan Mahynski, Jacob Monroe, David Sheen, Rick L. Paul, Heather H. Chen-Mayer, Vincent K. Shen

Prompt gamma ray activation analysis (PGAA) is a non-destructive nuclear measurement technique that quantifies isotopes present in a sample. Here, we use PGAA

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

January 4, 2023

Author(s)

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

Building Interpretable Machine Learning Models to Identify Chemometric Trends in Seabirds of the North Pacific Ocean

October 5, 2022

Author(s)

Nathan Mahynski, Jared Ragland, Stacy Schuur, Vincent K. Shen

Marine environmental monitoring efforts often rely on the bioaccumulation of persistent anthropogenic contaminants in organisms to create a spatiotemporal

Temperature Extrapolation of Henry's Law Constants and the Isosteric Heat of Adsorption

September 28, 2022

Author(s)

Daniel Siderius, Harold Hatch, Vincent K. Shen

Computational screening of adsorbent materials often uses the Henry's law constant ($\KH$) (at a particular temperature) as a first discriminator metric due to

Awards

2020 - Bronze Medal Award---Barry Schneider, Robert Hanisch, Carl Spangler, Walid Keyrouz, Andrew Reid, Timothy Blattner, Derek Juba, Robert Densock, Abdella Battou, Thomas Allison

For outstanding initiative in developing and deploying a new computational capability in support of NIST initiatives in big data and AI.

Chemical Informatics Group

News and Updates

To Remove CO₂ From the Atmosphere, Imagine the Possibilities

Projects and Programs

A Fundamental Study of the Conformational Phase Behavior of Chain Molecules at Interfaces

Classification Methods for the NIST Biorepository

Climate Science

Connecting Thermodynamic and Dynamic Properties of Bulk and Confined Fluids

Publications

Classification and Authentication of Materials using Prompt Gamma Ray Activation Analysis

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

Building Interpretable Machine Learning Models to Identify Chemometric Trends in Seabirds of the North Pacific Ocean

Temperature Extrapolation of Henry's Law Constants and the Isosteric Heat of Adsorption

Awards

2020 - Bronze Medal Award---Barry Schneider, Robert Hanisch, Carl Spangler, Walid Keyrouz, Andrew Reid, Timothy Blattner, Derek Juba, Robert Densock, Abdella Battou, Thomas Allison

Contacts

Group Leader

Office Manager