Blar i Publikasjoner fra CRIStin - NTNU på emneord "Density functional theory"

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    • Phosphorene quantum dot electronic properties and gas sensing 

      Abdelsalam, H.; Saroka, Vasil; Younis, W.O. (Journal article; Peer reviewed, 2019)
      Density functional theory calculations are performed on phosphorene quantum dots having different shapes and edge terminations to investigate their structure stability, electronic properties, and gas sensing ability. All ...

    • Unimolecular Decomposition Reactions of Picric Acid and its Methylated Derivatives — A DFT Study 

      Wiik, Kristine; Høyvik, Ida-Marie; Unneberg, Erik; Jensen, Tomas Lunde; Swang, Ole (Peer reviewed; Journal article, 2022)
      To handle energetic materials safely, it is important to have knowledge about their sensitivity. Density functional theory (DFT) has proven a valuable tool in the study of energetic materials, and in the current work, DFT ...

    • Vacancy and solute co-segregated η1 interface in over-aged Al-Zn-Mg alloys 

      Ou, Yizi; Jiang, Yong; Wang, Yiren; Liu, Zhengqing; Lervik, Adrian; Holmestad, Randi (Journal article; Peer reviewed, 2021)
      We present a combined first-principles and scanning transmission electron microscopy (STEM) study of the η1/Al interfaces in an over-aged Al-Zn-Mg alloy. As one of the major η-MgZn2 precipitate types, η1 tends to form ...