شماره 4 تاریخ انتشار 2016-12-01

• QM/MM Study on the Mechanism of Aminophenol Oxidation by Functionalized β-Cyclodextrin as Oxidase Nanomimic
• Computational Study on Reduction Potential of [CoP4N2(OH2)2]2+ as a Super-Efficient Catalyst in Electrochemical Hydrogen Evolution
• Electron Ionization of Serine and Threonine: a Discussion about Peak Intensities
• Functionalization of the Single-walled Carbon Nanotubes by Sulfur Dioxide and Electric Field Effect, a Theoretical Study on the Mechanism
• A Computational Study on the Stability of Dapdiamide D Conformers
• Cooperative and Diminutive Interplay between Halogen, Hydride and Cation-σ Interactions
• Adsorption of F-, Cl-, Li+ and Na+ on the Exterior Surface of Mg12O12 Nanocage in the Gas Phase and Water Media: A DFT Study
• Understanding Hydrogen Adsorption in MIL-47-M (M = V and Fe) through Density Functional Theory
• DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene
• A Theoretical Study of Nonlinear Optical Features of Alumina Nanostructures with the Groups III and VI Dopants
• Theoretical Study on Glycosyl Group Effect on Antioxidant Ability of Chrysin Bioflavonoid
• PVP-Assisted Synthesis of Cobalt Ferrite (CoFe2O4) Nanorods
• Ternary Phase Diagram Modeling of Chiral Medetomidine Salts Using NRTL-SAC Model
• Measurement of Volumetric and Viscometric Properties of Binary Mixtures of Methyl Tert-butyl Ether (MTBE) + 1-Alcohol from 293.15 to 308.15 K and at Atmospheric Pressure
• HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study