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

Ab initio theoretical modeling for predicting structure and properties in advanced materials

Ongoing

Project activities include: Electronic structure of semiconductor-oxide interfaces. Thermodynamics of flexible microporous materials for gas storage Gas adsorption in microporous materials Analysis of topological materials, including magnetic topological insulators High-throughput screening of

Advanced Materials: X-ray Science for Standards and Analysis

Ongoing

Projects: Theoretical Calculations of Near-Edge X-ray Spectra Microcalorimeter X-ray Detector X-ray Spectroscopy and Electronic Structure of Solids X-ray Methods for Chemical Imaging at Micro to Mesoscales

Free Energy and Advanced Sampling Simulation Toolkit (FEASST)

Ongoing

Intended Impact While flat-histogram Monte Carlo simulations have been shown to be a promising method for the direct calculation of complex fluid phase behavior with a variety of applications, most open-source Monte Carlo simulation packages do not support this method. We have therefore made FEASST

Machine Learning Fluid Equations of State

Ongoing

Understanding the thermodynamic properties of fluids and fluid mixtures is of central importance in many fields of science and engineering ranging from medicine to consumer products. The nature of the particles in a fluid can vary greatly depending on the type of interactions present, e.g., dipole

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