Projects/Programs

Displaying 1 - 12 of 12

Advanced Materials: X-ray Science for Standards and Analysis

Ongoing

Advanced experimental and theoretical methods are developed to increase the accuracy and precision of X-ray line energies and information derived from X-ray

ATOMIC ARRANGEMENTS AND STRUCTURE-PROPERTY RELATIONSHIPS

Ongoing

Provide reference materials and data, analysis and structure modeling protocols for the determination and prediction of atomic arrangements to enable innovation

Explosives Decomposition Chemistry

Ongoing

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

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

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

Ongoing

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

Machine Learning Fluid Equations of State

Ongoing

By using machine learning approaches, we seek to elucidate underlying universal characteristics of fluids and fluid mixtures that enable property prediction

Machine Learning to Predict Multicomponent Colloidal Crystals

Ongoing

We use machine learning and other computational techniques to predict the self-assembly characteristics of multicomponent colloidal materials. This is a

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

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)

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

Theoretical Mass Spectrometry

Ongoing

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

Understanding Confined Fluids using Theory, Simulation, and Data-Driven Methods

Ongoing

Theory and simulation are used to advance our understanding of pure and multicomponent fluids confined in tight spaces, such as the pores of a zeolite, metal

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