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

Ongoing

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

Measuring Intermolecular Interactions with Electro-Acoustic Spectroscopy

Ongoing

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)

Completed

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

Ongoing

NIST Standard Reference Database 173 Last Update to Data Content: September 2022 DOI: https://doi.org/10.18434/T4M88Q The Standard Reference Simulation Website

Publications

Conformational dynamics of the hepatitis B virus pre-genomic RNA on multiple time scales: implications for viral replication

September 30, 2022

Author(s)

Lucasz T. Olenginski, Wojciech K. Kasprzak, Christina Bergonzo, Bruce A. Shapiro, Theodore Kwaku Dayie

HBV replication is initiated by the binding of polymerase (P) to epsilon (ε), a 61 nucleotide (nt) cis -acting regulatory stem-loop RNA located at the 5′-end of

PrepareForLeap: An automated tool for fast PDB-to-parameter generation

March 23, 2022

Author(s)

Daniel R. Roe, Christina Bergonzo

Setting up molecular dynamics simulations from experimentally determined structures is often complicated by a variety of factors, particularly the inclusion of

Comments on "Monte Carlo Simulations for Water Adsorption in Porous Materials: Best Practices and New Insights"

March 10, 2022

Author(s)

Daniel Siderius, Harold Hatch, Jeffrey Errington, Vincent K. Shen

Data-driven matching of experimental crystal structures and gas adsorption isotherms of metal-organic frameworks

February 17, 2022

Author(s)

Daniele Ongari, Leopold Talirz, Kevin Maik Jablonka, Daniel Siderius, Berend Smit

Porous metal-organic frameworks are a class of materials with great promise in gas separation and gas storage applications. Due to the large material space