List of Articles HOMO-LUMO Open Access Article Abstract Page Full-Text 1 - Theoretical study of 2,3,7,8-tetrachlorodibenzo-para-dioxine removal by boron nitride-nanotube (BNNT): QSAR, IR-DFT L. Mahdavian Open Access Article Abstract Page Full-Text 2 - Synthesis, Identification and Calculation of Complex Crystallographic Structure of Cobalt (II) with theLigand Heterocyclic Derived from Pyridine Mohammad Mahdi Akbarzadeh Khirollah Mehrani Shahriar Ghammamy Vahideh Hadigheh Rezvan Open Access Article Abstract Page Full-Text 3 - IR spectroscopic study and DFT calculations on dibenzyltin dichloride Leile Rahimi Ahar Moayad Hossaini Sadr Karim Zare Samad Motameni Tabatabei Open Access Article Abstract Page Full-Text 4 - A Study on the Electronic and Structural Properties of C12X8 (X = C, B) and Their Interaction with Glycine with Potentially Drug Delivery Vessels F. Naderi H. Hajizadeh H. Masoomi A. R. Salehi Open Access Article Abstract Page Full-Text 5 - Theoretical thermodynamic study of CO and O2 Adsorption on Au14 Nano Cluster Somayyeh Ghasemlou H. Aghaie Open Access Article Abstract Page Full-Text 6 - FT-IR and NMR Spectroscopic Investigation and Hybrid Computational DFT/HF Analysis on the Molecular Structure of NSPD Mohammad Mahdi Akbarzadeh Khirollah Mehrani Shahriar Ghammamy Vahideh Hadigheh Rezvan Open Access Article Abstract Page Full-Text 7 - Theoretical study of HCX (NH2) (X= O, S, and Se) analogs in the gas phase: Electronic Structure, Natural Bond Orbital (NBO) & Natural Resonance Theory (NRT) golrokh Mahmoudzadeh ghazal kouchakzadeh Open Access Article Abstract Page Full-Text 8 - محاسبات نظریه تابع چگالی (DFT) و چگالی وابسته به زمان (TDDFT) برای اثر افزودن جانشینی فلوئور به رنگدانههای آلی در عملکرد سلولهای خورشیدی سید وحید موسوی سید مجید هاشمیان زاده پروین صالحی Open Access Article Abstract Page Full-Text 9 - Examining some mechanical and physical properties of gold Hassan Ghalami Bavil Olyaee Seyed Hamed Ghasemi Karar Nadhom Yasein
