Low-Cost Computing of the Thermophysical Properties of Organic–Inorganic Halide Perovskites by Density Functional Theory Combined with the Three-Dimensional Reference Interaction Site Method

2021 ◽  
Author(s):  
Tomoyasu Yokoyama ◽  
Satoru Ohuchi ◽  
Taisuke Matsui ◽  
Yukihiro Kaneko ◽  
Takao Sasagawa
Keyword(s):  
Density Functional Theory ◽  
Thermophysical Properties ◽  
Density Functional ◽  
Low Cost ◽  
Three Dimensional ◽  
Functional Theory ◽  
Interaction Site ◽  
Halide Perovskites ◽  
Reference Interaction Site

Cu dimer anchored on C2N monolayer: low-cost and efficient Bi-atom catalyst for CO oxidation

Nanoscale ◽  
2018 ◽  
Vol 10 (33) ◽  
pp. 15696-15705 ◽  
Author(s):  
Fengyu Li ◽  
Zhongfang Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Low Cost ◽  
Functional Theory ◽  
Dft Computations

By means of density functional theory (DFT) computations, we systemically investigated CO/O2 adsorption and CO oxidation pathways on a bi-atom catalyst, namely, a copper dimer anchored on a C2N monolayer (Cu2@C2N), and we compared it with its monometallic counterpart Cu1@C2N.

Optical properties of magnesium nanorods using time dependent density functional theory calculations

2018 ◽  
Vol 20 (45) ◽  
pp. 28903-28909 ◽  
Author(s):  
Junais Habeeb Mokkath
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Low Cost ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Plasmonic Nanostructures ◽  
Functional Theory ◽  
Earth Abundant ◽  
Potential Alternative ◽  
Dependent Density

Plasmonic nanostructures made of Earth-abundant and low-cost metals such as aluminum and magnesium have recently emerged as a potential alternative candidate to conventional plasmonic metals such as gold and silver.

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