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Materials

Modeling & computational material science

News and Updates

Events

Projects and Programs

Standards Development to Ensure Reliable Breath Analysis in the Field

Ongoing
Numerous volatile organic compounds (VOCs) have been identified in human breath. These compounds can be produced by the body or by organisms in the body (e.g., bacteria or viruses) and provide a non-invasive window into human health. Inexpensive point-of-care devices are being developed to diagnose
Catalyst Testbed

X-ray Testbed for Breakthrough Catalyst Measurements

Ongoing
Interested in collaborating? See below What does this project do for industry? Current measurement techniques are unable to follow the reaction pathways during catalysis and are limited to observing only the end products or looking at catalysts outside of realistic reaction conditions. Our new

Microstructure-Property Tools for Structure-Property Design

Ongoing
Microstructure-level Structure-Property Tools OOF: Finite Element Analysis of Microstructures enables materials scientists calculate macroscopic properties from images of real or simulated microstructures. It reads an image, assigns material properties to features in the image, and conducts virtual

Atomistic tools for structure-property investigations

Ongoing
Interatomic Potential Repository The Interatomic Potentials Repository (IPR) provides a source for interatomic potentials (force fields), related files, and evaluation tools to help researchers obtain interatomic models and judge their quality and applicability. The files provided are of known

Publications

Software

The measured and calculated RIXS maps at the oxygen K edge of lithium peroxide

OCEAN

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

NANOP

This software package implements functions to simulate spherical, ellipsoid and cubic polyatomic nanoparticles with arbitrary crystal structures and to

RMCPROFILE

RMCProfile is a free software package (developed as a collaborative effort between scientists at several institutions including NIST), that can fit