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

Theoretical Mass Spectrometry

Mass spectrometry is an important technique in analytical chemistry, essential in areas including drug development, criminal and agricultural forensics

Publications

Data Reduction Tool for Spherical Constant Volume Flame Experiments

April 2, 2021

Author(s)

Michael Hegetschweiler, Gregory Linteris

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

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

November 12, 2020

Author(s)

Kamal Choudhary, Kevin F. Garrity, Andrew C. Reid, Brian DeCost, Adam J. Biacchi, Angela 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

Extrapolation And Interpolation Strategies For Efficiently Estimating Structural Observables As a Function Of Temperature And Density

October 8, 2020

Author(s)

Jacob I. Monroe, Harold Wickes Hatch, Nathan NMN Mahynski, M. Scott Shell, Vincent K. Shen

Thermodynamic extrapolation has previously been used to predict arbitrary structural observables in molecular simulations at temperatures (or relative chemical

Charge conductivity in donoracceptor polymer dispersions measured with time-resolved terahertz spectroscopy

October 5, 2020

Author(s)

Timothy J. Magnanelli, Edwin J. Heilweil

Ultrafast Time-Domain and Time-Resolved Terahertz (TDS/TRTS) spectroscopic methods are utilized to explore photoconductive properties of conjugated donor