List of Articles نظریه تابعی چگال Open Access Article Abstract Page Full-Text 1 - Investigating the Possibility of Measuring Phenolic Compounds in Brown Sugar by DFT Method P. Mesgaran Karimi M. Honarvar Open Access Article Abstract Page Full-Text 2 - Intramolecular Hydrogen Bonding of (E)-N'-(n-Fluoro-2-hydroxybenzylidene) Nicotinohydrazide: A DFT study Zainab Moosavi-Tekyeh Open Access Article Abstract Page Full-Text 3 - Investigation of intramolecular hydrogen bond in Anthranilic acid derivatives Mansoureh Zahedi-Tabrizi Maryam Bargi Open Access Article Abstract Page Full-Text 4 - Tautomerization and Intramolecular Hydrogen bond Strength of para Chlorine-Benzoylacetone by Quantum Computation and Spectrometry Results Vahidreza Darugar Mohammad Vakili Hosein Eshghi Open Access Article Abstract Page Full-Text 5 - Study of molecular and electronic structure of a new proton transfer compound with 2,6–pydc and py–3–cm: Synthesis and DFT calculations محمد چهکندی Mahmood Ebrahimi Open Access Article Abstract Page Full-Text 6 - Compare power links S=O and C=O Saccharin in complexes tetraaquabissaccharinato Copper(II) and tetraaquabissaccharinatozinc(II), Using density functional theory(DFT) and Natural bond orbital(NBO) masoud memar Open Access Article Abstract Page Full-Text 7 - Theoretical and experimental tautomerism study of para-Trifluorobenzoylacetone halogen derivatives using DFT and vibrational spectroscopy Vahidreza Darugar Mohammad Vakili Sayyed Faramarz Tayyari Open Access Article Abstract Page Full-Text 8 - A Study of the adsorption of CO on cobalt nanostructures: Cubic and hexagonal crystalline phases Fatemeh Dolati ali nakhaeipoura vahidreza darugar zohre Dolati vagehe afkhamy Open Access Article Abstract Page Full-Text 9 - A Theoretical Study on Three Tautomeric Forms of Lenalidomide with Density Functional Theory abolghasem shameli Shima Jonidei Open Access Article Abstract Page Full-Text 10 - The electronic and molecular structures of some new Cu(II) complexes with tripodal amine ligands: DFT studies محمد چهکندی Mohammad Reza Meisami Open Access Article Abstract Page Full-Text 11 - Investigation of the IntraMolecular Hydrogen Bonding in Halo, Methoxy, and Cyano-Malonealdehyde Derivatives Hadi Zare yousefkhani mohammad vakili vahidreza darugar Open Access Article Abstract Page Full-Text 12 - Synthesis, Structure and vibrational assignment of bis(3-amino-1- phenyl-2-buten-1-onato) nickel(II) mina jamialahmadi Open Access Article Abstract Page Full-Text 13 - Quetiapine Adsorption on the Surface of Fullerene (C20): A Thermodynamic Study Mohammad Reza Jalali Sarvestani Open Access Article Abstract Page Full-Text 14 - The DFT studies on molecular configurations of Azacitidine abolghasem shameli samira naseri Open Access Article Abstract Page Full-Text 15 - A Computational Study on Tetranitrocarbazole Interaction with Boron Nitride Nanocage (B12N12) Mohammad Reza Jalali Sarvestani Open Access Article Abstract Page Full-Text 16 - The use of DFT computational method to study the effect of physical factors on the pH range of color change of Azo indicator: Methyl red and Methyl Orange ahdieh Sadeghpour Farzaneh Zanjanchi Open Access Article Abstract Page Full-Text 17 - On the F2@C60 complex from the perspective of DFT Energy Partitioning Schemes Mojtaba Alipour Open Access Article Abstract Page Full-Text 18 - Investigating and Comparing the Electronic and Magnetic Structure of A/B Super-lattice Compared to its Crystalline Composition (A=LaMnO3, LaTiO3 & B=SrTiO3, SrMnO3) F. Pirvand-Bouri A. Aezami Open Access Article Abstract Page Full-Text 19 - Structural and electronic properties of SiC2 monolayer in the presence of acetaldehyde gas: Application feasibility as a gas sensor Khalil Seidali Javanmardi Zahra Karami Horastani Open Access Article Abstract Page Full-Text 20 - Theoretical study of methane adsorption on the (8,0) single wall carbon nanotube decorated with Ag-Pd dimer Zahra Karami Horastani Saber Jamali Hajiani Open Access Article Abstract Page Full-Text 21 - محاسبات ابتدا به ساکن آنتالپی و تأثیر فشار بر خواص الکترونی، الکتریکی و مغناطیسی ترکیب MoS2 ایثار کریم مناحی آزاده اعظمی محمد معرفی رمیله Open Access Article Abstract Page Full-Text 22 - بررسی خواص ساختاری و فونونی کاربید سریم در مقایسه با کاربید لانتانیوم آزاده اعظمی Open Access Article Abstract Page Full-Text 23 - A Computational Study on 3-Picrylamino-1,2,4-triazole Adsorption on the Surface of Carbon Nanocone Mohammad Reza Jalali Sarvestani Roya Ahmadi Open Access Article Abstract Page Full-Text 24 - A Computational Study on Lomustine Adsorption on the Surface of Graphene Quantum Dots Mohammad Reza Jalali Sarvestani Roya Ahmadi Open Access Article Abstract Page Full-Text 25 - A Computational Study on Melphalan Adsorption on the Surface of Graphene Quantum Dots Mohammad Reza Jalali Sarvestani Roya Ahmadi Open Access Article Abstract Page Full-Text 26 - بررسی خصوصیات الکتریکی و اپتیکی مولکول پرولین به کمک نظریه تابعی چگالی اسماعیل زمین پیما پیمان نایبی محسن امامی رضوی
