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examples include using finite element and classical atomistic modeling to study nanoindentation, and using density functional theory and semiempirical tight binding to study the deformation, band structure
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-mechanical processing. Some of these modeling tools include density functional theory (DFT), CALPHAD-based models, phase-field models, and finite-element models (FEM) to predict as-built microsegregation
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://jarvis.nist.gov/) infrastructure uses a variety of methods such as density functional theory, graph neural networks, computer vision, classical force field, and natural language processing. We are currently
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species over another. Density functional theory (DFT) calculations assist in the rational design of new materials by providing quantitative results on the stability of the framework and the binding energies
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: Compressed-liquid densities of two highly polar + non-polar binary systems. Journal of Molecular Liquids 173: 91-102, 2012 Thermophysical properties; Density; Viscosity; Theory, Model; Equilibrium; Fluids
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Chemical Physics 18: 16216, 2016 Liu Y, Gokcen D, Bertocci U, Moffat TP: Self-Terminating Growth of Platinum Films by Electrochemical Deposition. Science 338: 1327, 2012 Joint density functional theory
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, physical chemistry, and mesoscale physics. We employ a set of rigorous top-down methods, ranging from analytical theory calculations to large-scale atomistic and density functional theory simulations. A
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linker tuning", J. Am. Chem. Soc., 139, 7648–7656 (2017). Porous materials; Metal organic frameworks; Gas adsorption; Gas storage; Gas separation; First-principles calculations; Density functional theory
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NIST only participates in the February and August reviews. First principles calculations, usually based on density functional theory (DFT), are a crucial aspect of modern materials physics research
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will be complemented by computer model simulations using available capabilities based on methods such as density functional theory (DFT). [3] [1] J. Ilavsky, F. Zhang, R.N. Andrews, I. Kuzmenko, P.R