شماره 3 تاریخ انتشار 2017-01-01

• Application of Graph Theory: Investigation of Relationship Between Boiling Temperatures of Olefins and Topological Indices
• Quantitative Structure-Property Relationship to Predict Quantum Properties of Monocarboxylic Acids By using Topological Indices
• Adsorption of Malachite Green Dye from Aqueous Solutions Using Roots of Azolla Filiculoides
• Theoretical investigation of the implicit effects water molecules and resonance interactions on structural stability and NMR tensors of hallucinogenic harmine by density functional calculations
• The effects of Na & Mg adsorption on the electrical properties of SiCNTs: A DFT study
• Theoretical study of the solvent effects on the thermodynamic functions of Alanine and Valine Amino Acids
• Quantum Chemical Modeling of 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea: Molecular structure, NMR, FMO, MEP and NBO analysis based on DFT calculations
• Investigation of Langmuir and Freundlich Adsorption Isotherm of Pb2+ Ions by Micro Powder of Cedar Leaf
• Determination of thermodynamic parameters of produced materials from (ATTZ) with boron nitride nano-cages in different conditions of temperature, with DFT method