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Advanced experimental and theoretical methods are developed to increase the accuracy and precision of X-ray line energies and information derived from X-ray
Provide reference materials and data, analysis and structure modeling protocols for the determination and prediction of atomic arrangements to enable innovation
Far-infrared (or terahertz/THz, ca. 25 to 300 micron wavelength) femtosecond pulsed laser and Fourier-transform infrared methods are employed to measure
We develop first-principles-based methods for prediction of atomic arrangements and properties in advanced materials and develop tools for the prediction and
By using machine learning approaches, we seek to elucidate underlying universal characteristics of fluids and fluid mixtures that enable property prediction
We use machine learning and other computational techniques to predict the self-assembly characteristics of multicomponent colloidal materials. This is a
NIST’s Material Measurement Laboratory and Communications Technology Laboratory are developing a new spectroscopy for intermolecular interactions. The team is
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 Database 173 Last Update to Data Content: September 2022 DOI: https://doi.org/10.18434/T4M88Q The Standard Reference Simulation Website
Mass spectrometry is an important technique in analytical chemistry, essential in areas including drug development, criminal and agricultural forensics
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