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We aim to identify chemometric fingerprints using artificial intelligence methods that reflect the temporal and geographic history of seabirds, and by extension
The National Institute of Standards and Technology (NIST) is working to advance measurement capabilities needed to study the world’s climates. Climate Science
It is well known that the physical properties of a fluid can change profoundly, and often non-trivially, when placed in a confined environment. Only for the
As ‘omics moves into industrial and commercial applications, there is a need for quality and process control to ensure safety and efficacy of products and
Density Functional Tight Binding (DFTB) methods have been shown to be capable of producing reliable molecular structures and energetics at a significantly
In classical molecular simulations, electrostatic contributions to the potential energy are typically accounted for by assigning partial charges to some or all
Chain molecules tethered or adsorbed to solid surfaces are at the heart of a wide range of technologies. Examples include colloidal particle stabilization
Many polymeric fluids, including biotherapeutics and fuels, can have unusual physical behavior in solutions, and many applications require detailed knowledge of
By using machine learning approaches, we seek to elucidate underlying universal characteristics of fluids and fluid mixtures that enable property prediction
Without the capacity to verify food provenance, the health and well-being of consumers is at risk; moreover, food fraud creates a significant impact on the
We use machine learning and other computational techniques to predict the self-assembly characteristics of multicomponent colloidal materials. This is a
The NIST Metabolomics Quality Assurance and Quality Control Materials (MetQual) Program has been created to demonstrate and improve the comparability of
NIST Standard Reference Database 173 Last Update to Data Content: August 2023 DOI: https://doi.org/10.18434/T4M88Q The Standard Reference Simulation Website is
The global warming potential (GWP) of a number of compounds used by U.S. industry is not known or poorly known. Working with the EPA, a set of nearly 1,200
Transition metal nanoparticle catalysts show great promise as the key enabling breakthrough for the realization of efficient and economical fuel cells. These
Measuring and maintaining water quality is increasingly becoming a significant global issue. As new chemicals are introduced into the water supply, development
Using data from REFPROP 8.0, thermodynamic quantities for the self-solvation of 76 pure fluids were computed. These quantities are valuable for comparison to
Mass spectrometry is an important technique in analytical chemistry, essential in areas including drug development, criminal and agricultural forensics
Quantum chemical calculations have proven to be a reliable tool for the prediction of thermodynamics quantities, particularly for smaller organic species
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
Much of our knowledge of protein folding comes from experiments on polypeptides in dilute solutions or from theoretical models of isolated proteins. However
Compared with conventional, physical measurements, the cost of computational modeling continues to drop. This has driven many industries to incorporate