… DFT calculations The ligands and their metal complexes were optimized by using the density
functional theory (DFT) method comprising the B3LYP functional, 6-31 + G(d,p) basis set …

… Because of its applicability, DFT calculations involving metal complexes are reviewed. … DFT,
we review recent calculations related to metal complexation. Calculation of metal complexes …

… In these calculations, we have substituted three of the five metal ions (Cu II or Fe III ) with
diamagnetic Zn II centers to reduce the number of calculations required for the exchange …

… complexes with dissimilar coordinating setting. The fact that various metal complexes of …
Separately from the catalytic belongings several hydrazones the metal complexes of these …

… of the use of DFT calculations to interpret EPR data for transition metal complexes will be …
g and A tensor calculations for a series of vanadium and copper complexes will be reviewed…

… indicate that the free ligand is coordinated to the metal ions via nitrogen of … From DFT
calculations the Cu(II) and Fe(III) complexes behave as regular octahedral, while other complexes …

… limitations of DFT and TD-DFT in excited-state calculations of d 6 transition metal complexes
and … Errors caused by the local nature of pure DFT calculations can be diminished by using …

… was proposed to the synthesized metal (II) complexes. DFT calculations were done for Schiff
base and metal (II) complexes to confirm the geometry of the complexes. The sensor activity …

… Schiff base were also corroborated by utilizing density functional theory (DFT) calculations.
Furthermore, a series of lanthanide and transition metal complexes of the Schiff base were …

… The biological studies of these complexes were confirmed through molecular docking studies
with … Also, computational calculations of all metal complexes were carried out utilizing DFT/…