شماره 4 تاریخ انتشار 2017-12-01

• Calculation of Thermodynamic Parameters of [2.4.6] Three Nitro Toluene (TNT) with Nanostructures of Fullerene and Boron Nitride Nano-cages over Different Temperatures, Using Density Functional Theory
• Preparation and Characterization of a Novel Biodegradable Epoxy Resin Modified with Epoxidized Oleic Acid
• Empirical Potential Energy Curve for the Ground State of CaH from a Multi-isotopologue Direct Potential Fit Analysis
• Physical Chemistry Studies of Acid Dye Removal from Aqueous Media by Mesoporous Nano Composite: Adsorption Isotherm, Kinetic and Thermodynamic Studies
• Antimalarial Activity of some Conjugated Arylhydrazones: Ab Initio Calculation of Nuclear Quadrupole Coupling Constants (NQCC)
• Diesel Oil Upgradation by Ultrasound Irradiation: A Study on the Effects of Main Operational Parameters
• Quantum Mechanical Approach for the Catalytic Mechanism of Dinuclear Zinc Metallo-β-lactamase by Penicillin and Cephalexin: Kinetic and Thermodynamic Points of View
• Mechanism Discrimination for Bimolecular Reactions: Revisited with a Practical Hydrogenation Case Study
• A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives
• Theoretical Investigation of the Reaction Mechanism for a Type of N-heterocyclic Compound Involving Mono-N-aryl-3-aminodihydropyrrol
• Ab Initio Studies on the Interplay between Unconventional B•••X Halogen Bond and Lithium/Hydrogen/Halogen Bond in HB(CO)2•••XCN•••YF (X = Cl, Br; Y = Li, H, Cl) Complexes
• Mean Activity Coefficients Measurements and Thermodynamic Modeling of the Ternary Mixed Electrolyte KCl + Lactose + Water System at T = 298.15 K
• DFT Studies and Topological Analyses of Electron Density on Acetophenone and Propiophenone Thiosemicarbazone Derivatives as Covalent Inhibitors of Falcipain-2, a Major Plasmodium Falciparum Cysteine Protease
• N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels
• The Effect of Cu Impurity on the CO-dissociation Mechanism on the Fe (100) Surface: A Full Potential DFT Study