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

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

NIST Standard Reference Simulation Website

NIST Standard Reference Database 173 Last Update to Data Content: September 2017 DOI: https://doi.org/10.18434/T4M88Q The Standard Reference Simulation

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

We develop first-principles-based methods for prediction of atomic arrangements and properties in advanced materials and develop tools for the prediction and

Publications

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

Parallel Prefetching for Canonical Ensemble Monte Carlo Simulations

August 25, 2020

Author(s)

Harold Wickes Hatch

In order to enable large-scale molecular simulations, algorithms must efficiently utilize multi-core processors that continue to increase in total core count

Predicting Sorbent-Air Partition Coefficients for Terpenoids at Multiple Temperatures

August 17, 2020

Author(s)

Kavita M. Jeerage, Elijah Holland

Partition coefficients describe the relative concentration of a chemical equilibrated between two phases. In the design of air samplers, the sorbent-air