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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
From the branching pattern of leaf veins to the variety of interconnected pathways that spread the coronavirus, nature thrives on networks — grids that link the
NIST’s Material Measurement Laboratory and Physical Measurement Laboratory are developing a first-of-kind X-ray testbed for operando monitoring of catalytic
This project provides and develops novel computational infrastructure (i.e. data archives, open-source codes, APIs) that support the design, execution, and
Computational materials design requires a variety of tools to model processing-structure-property relationships across a range of time and length scales. This
Our Atomistic Line Graph Neural Network (ALIGNN) models are designed to predict atomistic properties with high accuracy. They can successfully predict single
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
Fanchen Meng, Benedikt Maurer, Fabian Peschel, Sencer Selcuk, Xiaohui Qu, Mark S Hybertsen, Christian Vorwerk, Claudia Draxl, John Vinson, Deyu Lu
X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First
Vishu Gupta, Kamal Choudhary, Brian DeCost, Francesca Tavazza, Carelyn E. Campbell, Wei-keng Liao, Alok Choudhary, Ankit Agrawal
Modern data mining methods have been demonstrated to be effective tools to comprehend and predict materials properties. An essential component in the process of
Matthew Carbone, Hyeong Jin Kim, Chandima Fernando, Shinjae Yoo, Daniel Olds, Howie Joress, Brian DeCost, Bruce D. Ravel, Yugang Zhang, Phillip Michael Maffettone
The challenge of optimal design of experiments pervades materials science, physics, chemistry, and biology. Bayesian optimization has been used to address this
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
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