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DOE OSTI · 2336670

AI for Materials Design and Discovery Using Atomistic Scale Information [Industrial and Governmental Activities]

Lupo Pasini, Massimiliano
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Abstract

The design and discovery of materials with desired functional properties is pivotal to the scientific mission of the United States Department of Energy (US-DOE) [1], which includes within its portfolio several important applications for the national economy and security. Importantly, these applications range from: renewable energy (e.g., solar cells, organic photovoltaics, and organic light-emitting diodes), energy storage (e.g., batteries and supercapacitors), and carbon capture and sequestration, to synthesis of manufacturing of new materials (e.g., drugs, or materials with desired conductivity, thermal stability, and catalytic activity), and nuclear energy (e.g., highly performant nuclear fuels and materials with improved nuclear shielding properties).

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97 MATHEMATICS AND COMPUTINGUS Department of Energyartificial intelligencecarbon capture and storagegovernmentnuclear energyorganic light emitting diodesphotovoltaic cellsphotovoltaic systemsrenewable energy sourcessupercapacitorsthermal conductivity

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Lupo Pasini, Massimiliano. 2024-04-05. AI for Materials Design and Discovery Using Atomistic Scale Information [Industrial and Governmental Activities]. https://doi.org/10.1109/mci.2024.3365234

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