Fabrication of MoS2/Bi2S3 heterostructure for photocatalytic degradation of Metronidazole and Cefalexin and antibacterial applications under NIR light: experimental and theoretical approach

Adsorption and sensor performance of transition metal-decorated zirconium-doped silicon carbide nanotubes for NO2 gas application: a computational insight

“…This was done to correct the adsorption energy calculated from the initial optimization. 51,52 However, according to this result, it was remarkable that there is no difference between the adsorption energy and the corrected BSSE plus the adsorption energy. This occurrence le the BSSE values at zeros in all the complexes, which was validated by maintaining the decimal places as they appeared during the calculations.…”

Enhancing corrosion resistance of mild steel in hydrochloric acid with Chiquita banana sap extract

“…Comparing E b between molecules with different atom numbers may lead to misinterpretation because MD simulations are performed on an atomic scale (interested in particle–particle rather than object–object interactions). 33,34 The authors propose to evaluate the adsorbent/adsorbate interaction via E b per atom (eqn (2)–(4)), which is calculated by dividing E b (of eqn (1)) by the total number of particles of each MC substance to assist E b in a more objective assessment of the interaction. E b = −[ E all − ( E sub+sol + E inh+sol ) + E sol ] E b per atom = | E b |/49, for MC1 E b per atom = | E b |/51, for MC2 E b per atom = | E b |/15, for MC3 E all , E sub+sol , E inh+sol , and E sol in eqn (1) are the boxes' total energy comprising all species, substrate and solution, inhibitor and solution, and the standalone solution at the last MD stages (after 1.0 ns of trajectories).…”

Investigation of the electronic and optical properties of bilayer CdS as a gas sensor: first-principles calculations

“…To correct the estimated E int due to the BSSE, the counterpoise correction (CP) pattern was implemented by introducing the δ BSSE term in the interaction energy expression. 90,91…”