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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
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-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
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
ALIGNN uses a line graph neural networks to include bond distances and angular information graph to incorporate finer details of atomic structure, leading to high accuracy models. While the nodes of an atomistic graph correspond to atoms and its edges correspond to bonds, the nodes of an atomistic
Harold Hatch, Christina Bergonzo, Marco Blanco, Guangcui Yuan, Sergei Grudinin, Mikael Lund, Joseph E. Curtis, Alexander Grishaev, Yun Liu, Vincent K. Shen
We develop a multiscale coarse-grain model of the NIST Monoclonal Antibody Reference Material 8671 (NISTmAb) to enable systematic computational investigations
Theories of small systems play an important role in the fundamental understanding of finite size effects in statistical mechanics, as well as the validation of
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