Sentence examples for calculation to explore from inspiring English sources
We make use of ab initio density functional theory calculation to explore the electronic and transport properties of zigzag-edged graphene nanoribbon (ZGNR) with peculiar designed electronic transport channels by tailoring the atomic configuration of the nanostructure.
To prove this assumption, we carried out docking calculation to explore the interaction between berberine and MD-2.
A zealous researcher, Ms. Hesse made all kinds of thumbnail notations and calculations to explore the properties of her malleable materials.
In this work, different isoelectronic models of C2n BN 12-n, n = 1–11 hetero-nanoC2n BN 12-nre systematically investigated through DFT calculations to explore their electro-optical features.
We have performed first-principles calculations to explore the adsorption behavior of the SCN− on electronic properties of AlN, AlP, and BP nanotubes.
Motivated by the recent experimental advances, we conducted first-principles calculations to explore the mechanical properties of single-layer MoTe2 structures.
We performed comprehensive density functional theory (DFT) calculations to explore the possibility of the Fe-embedded hexagonal boron nitride (h-BN) sheet as a novel electrocatalyst for ORR.
We use density functional theory calculations to explore the effects of alloying cubic TiN and VN with transition metals M = Nb, Ta, Mo or W at 50% concentrations.
Due to huge demand on discovering new materials for energy, we used first-principle calculations to explore the electronic structure and optical properties of a recent quaternary selenide, namely Ba4Ga4SnSe12.
Here, we employ hybrid density functional calculations to explore the potential of the 2D GaS-based heterojunctions GaS/h-BN (g-C3N4) for the design of efficient water redox photocatalysts.
To realize which mechanism is more favourable, we conduct DFT calculations to explore the catalytic activity of these materials in their most stable structures via conventional associative (AM) and dissociative (DM) mechanisms, and then compare the corresponding results with that of Mars-van Krevelen (MvK) mechanism we recently reported.
