Theoretical chemistry & modeling

News and Updates

A man in brown camouflage clothing, including baseball cap, gloves and ear protection, uses a long pole to clean the inside of an HVAC unit outside a military tent.

NIST Study Identifies Chemical Blends as Possible Alternative Refrigerants

May 29, 2019

More than a dozen chemical blends could serve as alternative refrigerants that won’t heat the atmosphere as much as today’s refrigerants do, or catch fire

Horizontal blue mesh shaped like chicken wire featuring a regular pattern of some bigger holes. White balls are scattered around and some are going through the big holes.

NIST Simulations Suggest Graphene Can Stretch to Be a Tunable Ion Filter

November 26, 2018

Researchers at the National Institute of Standards and Technology (NIST) have conducted simulations suggesting that graphene, in addition to its many other

NIST Researchers Simulate Simple Logic for Nanofluidic Computing

June 29, 2018

Invigorating the idea of computers based on fluids instead of silicon, researchers at the National Institute of Standards and Technology (NIST) have shown how

Events

Artificial Intelligence for Materials Science (AIMS) Workshop

Wed, Jul 9 - Thu, Jul 10 2025

As part of the JARVIS workshop series, the 6th Artificial Intelligence for Materials Science (AIMS) workshop will be

Projects and Programs

Standards Development to Ensure Reliable Breath Analysis in the Field

Ongoing

Numerous volatile organic compounds (VOCs) have been identified in human breath. These compounds can be produced by the body or by organisms in the body (e.g., bacteria or viruses) and provide a non-invasive window into human health. Inexpensive point-of-care devices are being developed to diagnose

NCNR DAC and CCUS efforts

Ongoing

Objectives To advance US competitiveness in Direct Air Capture (DAC) and Carbon Capture, Usage, and Sequestration (CCUS) Use advanced neutron scattering techniques to understand the adsorption process for the most promising materials for adsorption-based carbon capture and provide avenues to

Measuring Intermolecular Interactions with Electro-Acoustic Spectroscopy

Ongoing

We have a number of opportunities to collaborate with us. See below for details. What does this project aim to do for the chemical industry? Many industrial processes depend on the intermolecular environment- the solvents and ions that surround a molecule. These interactions impact separations

Macromolecular Architectures

Ongoing

This project’s purpose is to synthesize and characterize model thermoplastics, thermoplastic elastomers (TPE), and mixed resins with systematic variation of polymer sequence, chemistry, and architectures to generate libraries of quantitative structure-property relationships validated by multiple

Publications

Spatial and Sequential Topological Analysis of Molecular Dynamics Simulations of IgG1 Fc Domains

April 22, 2025

Author(s)

Melinda Kleczynski, Christina Bergonzo, Anthony Kearsley

Monoclonal antibodies are utilized in a wide range of biomedical applications. The NIST Monoclonal Antibody is a resource for developing analysis methods for

Response to "Comment on 'Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations'"

March 26, 2025

Author(s)

Daniele Binosi, Giovanni Garberoglio, Allan Harvey

This is a Response to a Comment concerning apparent differences between our published calculations for the third virial coefficient of Helium-3 at cryogenic

Platinum Hydride Formation during Cathodic Corrosion in Aqueous Solutions

January 22, 2025

Author(s)

Thomas Hersbach, Angel T. Garcia-Esparza, Selwyn Hanselman, Thijs Hoogenboom, Ian McCrum, Dimitra Anastasiadou, Jeremey Feaster, Thomas Jaramillo, John Vinson, Thomas Kroll, Amanda Garcia, Petr Krtil, Dimosthenis Sokaras, Marc Koper

Cathodic corrosion is an electrochemical phenomenon that dramatically etches metals under commonly used electrocatalytic conditions. Though cathodic corrosion

Synaptic-Like Plasticity in 2D Nanofluidic Memristor from Competitive Bicationic Transport

November 6, 2024

Author(s)

Yechan Noh, Alex Smolyanitsky

Synaptic plasticity, the dynamic tuning of communication strength between neurons, serves as a fundamental basis for memory and learning in biological organisms