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In this paper, the effects of oxygen (O) doping on the HER of MoS2 monolayer were investigated by using the density functional theory.
An enantioselective molecular imprinted polymer for S-warfarin was designed computationally by using the density functional theory (DFT) at B3LYP/631G+ (d, p) level and Gaussian 2003 package.
The optimized structures and photo-physical properties of these dyes have been investigated by using the density functional theory (DFT/B3LYP/6-31G DFT/B3LYP/6-31G
Heats of formation (HOFs) and strengths of group interactions for 19 polyisocyanoadamantanes were obtained by using the density functional theory (DFT).
The reaction mechanisms for oxygen reduction reaction (ORR) on phosphorus doped divacancy graphene (P-GDV) are investigated by using the density functional theory method.
The influence of hydrogen for CH4 dissociation on Cu(1 1 1) and Ni(1 1 1) surfaces has been investigated by using the density functional theory.
Similar(33)
Herein, the dipoles and volumes of side chains of amino acids, reflecting electrostatic and hydrophobic interactions, were calculated, respectively, by using the density-functional theory method B3LYP/6-31G* B3LYP/6-31G*r modeling androach.
The information needed for reliability evaluation of structures could be extracted, for example, by capturing the probabilistic information of the extreme value of the corresponding response, which could be obtained by using the probability density evolution method.
By using the dynamic density of the crowd over time, and a weight landscape to emphasize important spatial regions, the proposed matching scheme provides a generally applicable way to evaluate the simulated crowd behaviors.
The sensor nodes are randomly deployed by using the sensor density prediction method.
Grain yield was calculated by using the planting density of 250000 hills per hectare.
More suggestions(14)
by using the rate
by using the dense
by using the intensities
by measuring the density
by controlling the density
by averaging the density
by increasing the density
by tracking the density
by examining the density
by dividing the density
by maintaining the density
by changing the density
by crunching the density
by using the compactness
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