Metal phthalocyanine (Pc) complexes are considered to be promising functional organic
materials owing to their tunable properties and unique π‐electron structure. Despite these …

As the feature sizes of electronic devices continue to shrink, new technologies—in particular
spintronics and derived interfacial architectures—become increasingly pivotal. In this …

The surface sensitivity and lack of dielectric screening in two-dimensional (2D) materials
provide numerous intriguing opportunities to tailor their properties using adsorbed π …

Carbon-supported nonprecious metals catalysts have been extensively studied and proved
effective in electrocatalytic reactions in recent years. In this paper, we systematically …

We investigate the CO 2 electroreduction reaction (CO 2 ERR) using first principles
calculations, for the active site tuning of cobalt phthalocyanine (CoPc) via distinct atomic …

Magnetic molecules on ferromagnetic metallic substrates have been widely explored to
exploit the potential for molecular magnetic storage and spintronics applications. Recent …

We study the low-temperature properties of the generalized Anderson impurity model in
which two localized configurations, one with two doublets and the other with a triplet, are …

Molecules with Metal-N4 centers have been widely applied as efficient catalysts in
electrocatalytic CO2 reduction (ECR) to CO. However, the localized d orbitals of the metal …

This study explores the electronic structure of Co, Fe and Mn phthalocyanines (TMPcs) as
well as their perfluorinated counterparts through a series of electronic structure calculations …

Control of quantum spin states of magnetic molecules on surfaces has been actively
pursued for emergent exotic physics and potential technological applications. Co …