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Structure and bonding in WCn (n = 2–5) clusters
Stochastic explorations of the configurational spaces for WC n (n = 2–5) clusters lead to densely populated spin states at each molecularity. We found 8, 16, 42, and 68 well-defined minima for n = 2, 3, 4, 5, respectively, ...
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Organizational software processes improvement offers a key opportunity for organizations to be more efficient and effective. However, in most cases software process improvement initiatives in organizations become a path ...
Gas-Phase Elimination Reaction of Ethyl (5-cyanomethyl-1,3,4-thiadiazol-2-yl)carbamate: A Computational Study
The gas‐phase elimination reaction of ethyl (5‐cyanomethyl‐1,3,4‐thiadiazol‐2‐yl)carbamate has been studied computationally at the MP2/6–31++G(2d,p) level of theory. The values of the activation parameters and rate constants ...
Study of the formation of alkaline electroless Ni-P coating on magnesium and AZ31B magnesium alloy
In this work, alkaline electroless Ni-P coatings were directly formed on commercial purity magnesium and AZ31B magnesium alloy substrates using a process that avoided the use of Cr(VI) compounds. The study focused on two ...
Excitation-dependent fluorescence from atomic/molecular layer deposited sodium-uracil thin films
Atomic/molecular layer deposition (ALD/MLD) offers unique possibilities in the fabrication of inorganic-organic thin films with novel functionalities. Especially, incorporating nucleobases in the thin-film structures could ...
Ab initio study of hydrogen chemisorption in nitrogen-doped carbon nanotubes
The electronic structure of single walled nitrogen-doped carbon nanotubes is calculated by first principles using density functional theory within the supercell approach with periodic boundary conditions. The effect of the ...
Acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces: A comprehensive periodic DFT study
A comprehensive study of acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces was carried out by means of calculations based on periodic density functional theory, using the Perdew-Burke-Ernzerhof ...