Abstract: In this work, we present a density functional theory (DFT) based method to calculate the electrical properties of crystalline IGZO channel material. The effects of cation disorder are ...

Density functional theory articles from across Nature Portfolio Density functional theory is computational technique used to predict the properties of molecules and bulk materials.

Here we use cryogenic electron microscopy to determine the structure of TbAQP2 from Trypanosoma brucei, bound to either the substrate glycerol or to the sleeping sickness drugs, pentamidine or ...

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Existing methods face limitations in adaptability, primarily due to their reliance on predefined formations, excessive communication requirements, and poor scalability. To address these challenges, we ...

Nanocrystalline ceria exhibits nanozymatic activities, which are strongly affected by surface composition and surface Ce3+ concentration. Here, we use density functional theory to perform a scan of ...

Full-protein nuclear magnetic resonance (NMR) shielding constants based on ab initio calculations are desirable, because they can assist in elucidating protein structures from NMR experiments. In this ...

Abstract Or114: Microplastic exposure elicits sex-specific atherosclerosis development in low-density lipoprotein receptor-deficient mice.

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