List of Articles DFT calculations Open Access Article Abstract Page Full-Text 1 - Electronic Structure, Biological Activity, Natural Bonding Orbital (NBO) and Non-Linear Optical Properties (NLO) of Poly-Functions Thiazolo [3,2-a]Pyridine Derivatives. DFT Approach Shimaa Hussien hussien moustafa Open Access Article Abstract Page Full-Text 2 - Theoretical Analysis on the Conformational Features of the HCO—Gly—L—Leu—NH2 Protected Dipeptide Motif: Ab initio and DFT Exploratory B. Chahkandi M. Chahkandi S. M. Sadati Amin M. Giahi Open Access Article Abstract Page Full-Text 3 - AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule E. Pournamdari M. Monajjemi Open Access Article Abstract Page Full-Text 4 - Quantum-chemical modeling of the stacking mechanism for the 1H-4H proton transfer in pyridine derivatives. A DFT study Jumber Kereselidze Marine Kvaraia George Mikuchadze Open Access Article Abstract Page Full-Text 5 - A QSAR Study of 2-carboxamide-1,4-di-N-oxide quinoxaline Derivatives Mohamad Reza Talei Bavil Olyai Hadi Behzadi Payman Roonasi Khaton Taghipour Open Access Article Abstract Page Full-Text 6 - [n]Sila-acenes (n=2-4): The Influence of Ring Size on the Properties Hossein Ghiasi Reza Ghiasi Open Access Article Abstract Page Full-Text 7 - New Pt(II) Complexes with Heterocyclic Ligands Derived from Benzimidazole: Synthesis, Characterization, DFT Calculations and Catalytic Activities Parisa Sadeghzadeh Mehdi Pordel Safar Ali Beyramabadi Abolghasem Davoodnia Open Access Article Abstract Page Full-Text 8 - Fluorouracil functionalized Pt-doped carbon nanotube as drug delivery nanocarrier for anticarcinogenic drug: a B3LYP-D3 study Zahra Khalili Masoud Darvish Ganji Maryam Mehdizadeh 10.22034/jna.2018.543692
