Search Results - "density functional theory (DFT)"

Density functional theory study of the adsorption of elemental mercury on a 1T-MoS2 monolayer by Mu, Xue-liang, Gao, Xiang, Zhao, Hai-tao, George, Michael, Wu, Tao

Subjects: “…1T-MoS2 monolayer; Mercury capture; Adsorption mechanism; Density functional theory (DFT)…”
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A comparative study of mechanisms of the adsorption of CO2 confined within graphene–MoS2 nanosheets: a DFT trend study by Enujekwu, Francis M., Ezeh, Collins I., George, Michael W., Xu, Mengxia, Do, Hainam, Zhang, Yue, Zhao, Haitao, Wu, Tao

Subjects: “…Adsorption mechanisms; density functional theory (DFT); graphene–MoS2 nanosheets; CO2…”
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Electronic pathways in photoactivated repair of UV mutated DNA by Bohr, H., Jalkanen, Karl, Malik, F.

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Linear-scaling techniques for first principles calculations of stationary and dynamic systems by Cankurtaran, Burak O.

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