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

Projects and Programs

NCNR DAC and CCUS efforts

Overview Capture of carbon dioxide from the air (direct air capture; DAC) combined with energy efficiency and carbon capture, utilization and storage (CCUS)

Electric-acoustic spectroscopy for intermolecular interactions in solution

NIST’s Material Measurement Laboratory and Communications Technology Laboratory are developing a new spectroscopy for intermolecular interactions. The team is

Far-infrared Spectroscopy of Biomolecules (Archived)

Far-infrared (or terahertz/THz, ca. 25 to 300 micron wavelength) femtosecond pulsed laser and Fourier-transform infrared methods are employed to measure

Explosives Decomposition Chemistry

High-energy materials are commonly used as military explosives and as advanced propellants. The detailed chemical reactions responsible for detonation

Publications

Atomic Model Structure of the NIST Monoclonal Antibody (NISTmAb) Reference Material

July 15, 2021

Author(s)

Christina Bergonzo, David Gallagher

As monoclonal antibodies have become a vital resource in medicine, knowledge of their complex molecular structures has increased in importance. Thousands of

Data Reduction Tool for Spherical Constant Volume Flame Experiments

April 2, 2021

Author(s)

Michael Hegetschweiler, Gregory T. Linteris

A data reduction tool was developed to conveniently post-process spherical constant volume flame experiments. Such experiments are employed to obtain laminar

Dynamically consistent coarse-grain simulation model of chemically specific polymer melts via friction parameterization

February 24, 2021

Author(s)

Lilian C. Johnson, Frederick R. Phelan Jr.

Coarse-grained (CG) models of polymers involve grouping many atoms in an all-atom (AA) representation into single sites to reduce computational effort yet

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

November 12, 2020

Author(s)

Kamal Choudhary, Kevin Garrity, Andrew C. Reid, Brian DeCost, Adam Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, Aaron Kusne, Andrea Centrone, Albert Davydov, Francesca Tavazza, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei Kalinin, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, David Vanderbilt, Karin Rabe

The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using