… functional theory (DFT) calculations … calculated from the levels of the predicted frontier
molecular orbitals and their energy gap. The DFT results and the molecular docking calculation …

… and density functional theory was performed to study three triazole derivatives used as …
Quantum chemical calculation results reveal that the triazole derivatives molecules have well-…

… The B3PW91/6-311++G** total energies, and free Gibbs energies at normal conditions,
calculated for 1,2,3-triazole (Table 1), show that the N2–H form is more stable by 20.520 kJ/mol (…

… 3 it is controlled by formation of the intramolecular hydrogen bond while for meta- and para-
derivatives … In order to balance the accuracy and cost of calculations we evaluated the …

… ,3 triazole rings and in solid phase were given as 1.309(3)/1.354(2) Å [41] and 1.297(3)/1.354(3…
Calculated NMR chemical shifts in Table 3 are agreement with the experimental data. As …

… The synthesis of nitrotriazole derivatives as energetic … [Citation6] have synthesized several
4-nitro-1,2,3 triazoles by … frequency calculations were performed for nitrotriazole derivatives …

… method via DFT to calculate molecular descriptors for the … 1, 2, 3-triazole-pyrimidine
derivatives against receptor (human … The calculated IC50 tailored the observed IC50 and greater …

… derivatives. The present work is concerned with density functional theory calculations of the
molecular and electronic structures of 1,2-4-triazole and its amino derivatives with the object …

… functional theoretical (DFT) calculation The density functional theoretical (DFT) calculations
… Becke-Lee-Parr hybrid exchange correlation three-parameter functional (B3LYP) level with …

… formula for the triazole ligand. Applying the DFT/B3LYP/6–311 basis set method, important
theoretical parameters were calculated… theoretical calculated charges on atoms of this triazole …