The Fukui matrix is introduced as the derivative of the one-electron reduced density matrix
with respect to a change in the number of electrons under constant external potential. The …

Two series of diphosphoryl-substituted porphyrins were synthesized and characterized by
electrochemistry and spectroelectrochemistry in nonaqueous media containing 0.1 M tetra-n …

We have carried out a theoretical study of the geometrical and electronic structures of a
family of planar dimers constituted by zinc (II) pyrazinoporphyrazine and zinc (II) …

Using density functional theory, we have studied the effects on structural and electronic
consequences (including HOMO–LUMO energy gaps, vertical ionization potentials (IP v) …

To investigate the effects of the substituents, substituent positions and axial chloride ligand
on the geometric and electronic properties of the iron tetraphenylporphyrin (FeTPP), a series …

It is of a great challenge to achieve efficient single-atom catalysts (SACs) for electrocatalytic
nitrogen reduction. Especially, the SACs from transition metals have complex electron …

B3LYP density functional theory calculations were performed to quantify the binding
affinities of six divalent first-row transition metals (Cr2+, Mn2+, Fe2+, Co2+, Ni2+, and Cu2+) …

The axial positions of planar metallomacrocycles are unoccupied. The positively charged
metal is thus a potential binding site for electron-donating groups. The binding strength is …

The geometric and electronic structures, absorption spectra, transporting properties,
chemical reactivity indices and electrostatic potentials of the planar three-coordinate …

A theoretical study of the electronic structure, UV–Vis absorption spectra, reactivity and EPR
parameters using density functional theory (DFT) and its extension time dependent-density …