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

Macromolecular Architectures

Ongoing

There is always a degree of uncertainty surrounding measurements of polymeric materials, especially complex mixtures with varying distributions in chemistry

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

Publications

Divalent ions as mediators of carbonylation in cardiac myosin binding protein C

November 1, 2023

Author(s)

Christina Bergonzo, Baikuntha Aryal, Ashutosh Rao

The dosing and efficacy of chemotherapeutic drugs can be limited by toxicity caused by off-pathway reactions. One hypothesis for how such toxicity arises is via

Prediction of Sustainable Aviation Fuel Properties for Liquid Hydrocarbons from Hydrotreating Biomass Catalytic Fast Pyrolysis Derived Organic Intermediates

April 11, 2023

Author(s)

Suphat Watanasiri, Kristiina Iisa, Eugene Paulechka, Earl Christensen, Chris Muzny, Abhijit Dutta

Catalytic fast pyrolysis (CFP) of wood, woody residues, and agricultural waste has the potential to produce organic liquid intermediates that can be

Simulating the Influence of Supporting Electrolyte Concentration on Copper Electrodeposition in Microvias

January 18, 2023

Author(s)

Trevor Braun, Jimmy John, Nagarajan Jayaraju, Daniel Josell, Thomas P. Moffat

Robust, void-free Cu electrodeposition in high-aspect ratio features relies on careful tuning of electrolyte additives and electrochemical parameters for a

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