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This is a tale of two brothers who both found a passion for mechanical engineering research, separated to pursue their own interests in graduate school, and
NIST’s Material Measurement Laboratory and Physical Measurement Laboratory are developing a first-of-kind X-ray testbed for operando monitoring of catalytic
Computational materials design requires a variety of tools to model processing-structure-property relationships across a range of time and length scales. This
This project provides and develops novel computational infrastructure (i.e. data archives, open-source codes, APIs) that support the design, execution, and
Our Atomistic Line Graph Neural Network (ALIGNN) models are designed to predict atomistic properties with high accuracy. They can successfully predict single
Oluwagbemiga Ojo, Long Ma, Wilarachchige Gunatilleke, Adam Biacchi, Hsin Wang, Lilia Woods, George Nolas
Quaternary chalcogenides of different structure types continue to be of interest due to the novel physical properties they exhibit and for applications ranging
Maicol Ochoa, Keyi Liu, Michał Zieliński, Garnett W. Bryant
We characterize the single-electron energies and the wavefunction structure of arrays with two, three, and four phosphorus atoms in silicon by implementing
Molecular simulations of water adsorption in porous materials often converge slowly due to sampling bottlenecks that follow from hydrogen bonding and, in many
Howie Joress, Rachel Cook, Austin McDannald, Mark Kozdras, Jason hattrick-simpers, Aron Newman, Scott Jones
Despite the long history of cement and concrete, there are still large gaps in fundamental knowledge of their properties development. The dire need for improved
OCEAN is a versatile package for calculating both optical/UV and core-edge spectroscopy. It is a first-principles code based on both ground-state density
GSAS_USE addresses the effects of systematic errors in Rietveld refinements. The errors are categorized into multiplicative, additive, and peak-shape types
This software package implements functions to simulate spherical, ellipsoid and cubic polyatomic nanoparticles with arbitrary crystal structures and to
We implemented a Bayesian-statistics approach for subtraction of incoherent scattering from neutron total-scattering data. In this approach, the estimated