Ali Haidar Pakiari
Department of Chemistry, College of Science, Shiraz University, Eram Square, Eram Street, 7146713565, Shiraz, Iran
[ 1 ] - Geometric and Electronic Structures of Vanadium Sub-nano Clusters, Vn (n = 2-5), and their Adsorption Complexes with CO and O2 Ligands: A DFT-NBO Study
In this study, electronic structures of ground state of pure vanadium sub-nano clusters, Vn (n=2-5), and their interactions with small ligands for example CO and triplet O2 molecules are investigated by using density functional theory (DFT) calibration at the mPWPW91/QZVP level of theory. The favorable orientations of these ligands in interaction with pure vanadium sub-nano clusters were determ...
[ 2 ] - How to Change the Redox Potential of Guanine?
Due to some important applications of guanine electrode in scientific and technology research such as electro-chemical DNA based biosensors, and a problem of high redox potential of guanine (0.81 V), our research study concentrates on reducing guanine redox potential by substituting Cu, Ag, Au, CH3, C2H5 and Cl on sites of 1, 2 and 9 of guanine. A 5.0% reduction...
[ 3 ] - The Effect of Coinage Transition Metal (Cu, Ag, Au) Substitutions on Two-electron Redox Potential of Quinones
Quinones are a class of compounds which have widespread importance in chemistry, biology and medicine. Because of their appropriate performance in electron transferring rate, quinones are among the most applicable mediators in biosensors. Recently, the effects of different non-metal substitutions on redox potential of quinone have been investigated to design suitable mediators for different ele...
[ 4 ] - Nature of Lithium Interactions with DNA Nucleobases: Theoretical Study
In the present study, the interactions of three different lithium species Li+, Li3+ and CH3Li with several different sites of the most stable tautomers of DNA nucleo-bases are presented. This investigation is based on the results of thermochemical properties, Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbi...
[ 5 ] - Why do Bimetallic Clusters have more Chemical Reactivity? Study the VnNim (2 ≤ n + m ≤ 6) Clusters as the Nano Species
This article gives you proof that bimetallic transition metal clusters with the difference in electronegativity are better catalysts than monoatomic one. To prove this fact, a study of ethylene adsorption on bimetallic clusters vanadium-nickel VnNim (2≤n+m≤6) has been demonstrated. Our result shows that hardness has a quite good linear correlation with the non-Lewis of VnNi (n=1-5) cluster (R2=...
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