The first member of a new class of phthalocyanine-based metal–organic frameworks, MOF-IP, has been synthesized in order to gauge the potential of this type of materials for hydrogen storage. Preliminary studies indicate that MOF-IP is a robust material with a hydrogen uptake capacity of...

This article describes how benzimidazole is a privileged scaffold that has been used as a basis to develop antiparasitic compounds. Herein, the relationship between the chemical structure and biological activity against Trichomonas vaginalis of sixty nine benzimidazole analogues was studied...

In this work, the p-type doping of the SA type stepped Ge(100) surface by a diborane (B2H6) gas flow has been simulated by the possible dissociation and adsorption models. The most probable dissociation model of B2H6 and adsorption models of the fragments of B2H6 on the stepped Ge(100) surface...

This study presents an ab initio investigation of the interaction of Al5H12 with the alloying transition elements (TM) in the TMAl5H12 (TM = Ti, V, Fe, Co and Ni). Hydrogen atoms are found to prefer the tetrahedral sites in the fcc Al bulk system with a binding energy that is more energetically...

Interaction of CO and NO molecules by different orientations on (BN)n=3-5 clusters have been studied at the B3LYP/6-311+G* level of theory. Total electronic energies have been corrected for geometrical counterpoise (gCP) and dispersion (D3) energies at the B3LYP/6-31G* level. Formation of a new...