In this work, we report a new quantum mechanical:quantum mechanical (QM:QM) method which provides explicit electronic polarization of the high-level region by using the Löwdin atomic charges from the low-level region. This provides an embedding potential which naturally evolves with changes in nuclear geometry. However, this coupling of the high-level and low-level regions introduces complicati...

Phenolic and polyphenolic compounds are distributed in plant tissues as a secondary metabolite which compromised multiple imperative physiological phenomena. Herein, inhibition mechanism of human carbonic anhydrase isoform II, hCAII, with seven phenolic including phenol, catechol, resorcinol, 4-methyl vanillic acid, trans-cinnamic acid ortho-coumaric has been investigated using quantum mechanic...

We present a systematic analysis of the accuracy and efficiency of several computational quantum chemistry models for studying reactions involving aromatic systems. In particular, we have examined different multi-layer ONIOM models in which the whole system is divided into subsystems that can be treated at different levels of theory. The carbonaceous surface is modeled by a graphene layer that ...

Carbon dioxide (CO2) adsorption on decorated graphene (GR) sheets with transition metals (TMs) including iron, nickel and zinc was investigated for removing this hazardous gas from the environment. TM-doped GR results in higher activity toward detecting than pristine nanosheets. TM embedding restrains hydrogen evolution C sites, leaving more available sites a CO2 decrease. The Langmuir model ON...