Featured Application Choosing appropriate DFT methodology for periodic modeling of
porphyrin containing systems. Abstract Porphyrins are fascinating molecules with …

Metal-containing enzyme cofactors achieve their unusual reactivity by stabilizing uncommon
metal oxidation states with structurally complex ligands. In particular, the specific cofactor …

The efficiency of interfacial charge transfer for photovoltaic and photocatalytic applications of
metal-tetraphenylporphyrins (M-TPPs) on rutile TiO 2 (110) is governed by the molecular …

Metal effects on the gas sensing behavior of metal complexes of 5, 10, 15, 20-tetrakis (4-
hydroxyphenyl) porphyrin (THPP) thin film was investigated in terms of detecting NO2 gas by …

Abstract Metal-tetraphenyl-porphyrin (M-TPP) molecules typically self-assemble forming
square-like superlattices, as dictated by their shape. The dependence of the adsorption …

Despite the continued research, it is still not entirely clear how important characteristics of
metalloporphyrins are exploited for optoelectronic applications. Consequently, the stimulant …

Subsystem phases and electronic flows involving the acidic and basic sites of the donor (B)
and acceptor (A) substrates of chemical reactions are revisited. The emphasis is placed …

Precipitation of a LiBH4 solution into an antisolvent led to formation of nanoparticles in the
size range of 2 to 18 nm. By direct deposition of these nanoparticles onto a nickel (II) …

Porphyrins are promising multifunctional units particularly interesting for the realization of
molecular nanodevices. Their structural variety allows to create precursors suitable for the …

We report first-principles calculations of the energetic stability and electronic properties of
metal-phthalocyanine (MPc) molecules (M= Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed on the …