Papers in Journals
- 81. _,Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug a molecular dynamics simulation study,Journal of Molecular Modeling,Vol. 23,pp. 36-43,2017,JCR،Scopus.
- 82. _,DFT and MD study of adsorption sensitivity of aluminium phosphide nanotube towards some air pollutant gas molecules,MOLECULAR SIMULATION,Vol. 43,No. 9,pp. 675-690,2017,JCR.
- 83. _,Evaluation of solvent and ion effects upon leflunomide adsorption characteristics on (60) zigzag single-walled carbon nanotube and immobilized dihydroorotate dehydrogenase activity A computational DFT and experimental study,Journal of Molecular Liquids,Vol. 231,pp. 528-541,2017,JCR،Scopus.
- 84. _,Assessment of DFT Calculations and Molecular Dynamics Simulation on the Application of Zinc Oxide Nanotube as Hydrogen Cyanide Gas Sensor,Journal of Inorganic and Organometallic Polymers and Materials,Vol. 1,pp. 1-8,2017,JCR،Scopus.
- 85. _,Screening of the structural topological and electronic properties of the functionalized Graphene nanosheets as potential Tegafur anticancer drug carriers using DFT method,Journal of Biomolecular Structure and Dynamics,Vol. 1,pp. 1-13,2017,ISI،JCR،Scopus.
- 86. Khorram Rabeeh,Morsali Ali,Assessment of solvent effects on the interaction of Carmustine drug with the pristine and COOH-functionalized single-walled carbon nanotubes A DFT perspective,Journal of Molecular Liquids,Vol. 240,pp. 87-97,2017,JCR،Scopus.
- 87. Shaki Hosein,Morsali Ali,Hakimi Mohammad,Beyramabadi Ali,Mechanistic energetic and structural studies of single-walled carbon nanotubes functionalized with penicillamine,Journal of the Serbian Chemical Society,Vol. 82,No. 1,pp. 1-14,2017,JCR،Scopus.
- 88. _,Doped-SiCNT as a promising sensor for detection of CS2 molecule,Journal of Sulfur Chemistry,Vol. 38,No. 4,pp. 372-383,2017,JCR،Scopus.
- 89. Kamel Maedeh,Morsali Ali,Theoretical study of solvent and co-solvent effects on the interaction of Flutamide anticancer drug with Carbon nanotube as a drug delivery system,Journal of Molecular Liquids,Vol. 248,pp. 490-500,2017,JCR،Scopus.
- 90. _,Investigation of the molecular structure electronic properties AIM NBO NMR and NQR parameters for the interaction of Sc Ga and Mg-doped (6 0) aluminum nitride nanotubes with COCl2 gas by DFT study,JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY,Vol. 84,No. 1,pp. 99-114,2016,JCR،Scopus.
- 91. _,Solvent effects on the structural electronic properties and intramolecular N H O hydrogen bond strength of 5-aminomethylene-pyrimidine-2 4 6 trion with DFT calculations,Journal of Molecular Liquids,Vol. 215,pp. 77-87,2016,JCR،Scopus.
- 92. ,,,Solvent effects on the stability and the electronic properties of histidine/Pd-doped single-walled carbon nanotube biosensor,Journal of Molecular Liquids,Vol. 214,pp. 313-318,2016,JCR،Scopus.
- 93. _,Theoretical calculations of intramolecular hydrogen bond of the 2-Amino-2 4 6-cycloheptatrien-1-one in the gas phase and solution Substituent effects and their positions,Journal of Theoretical and Computational Chemistry,Vol. 15,No. 7,pp. 1650063-1650087,2016,JCR،Scopus.
- 94. _,Molecular dynamics simulation and quantum chemical studies on the investigation of aluminum nitride nanotube as phosgene gas sensor,JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY,Vol. 86,No. 3,pp. 305-322,2016,JCR،Scopus.
- 95. farzad Farzaneh,DFT study of the adsorption of H2S H2Se and SO2 gas molecules on the surface of Fullerene,International Journal of Advanced Biotechnology and Research,Vol. 7,No. 5,pp. 1227-1232,2016,ISI.
- 96. Farzad Farzaneh,First-principles investigation of graphene sheet for sensing carbon dioxide,International Journal of Advanced Biotechnology and Research,Vol. 7,No. 5,pp. 1233-1238,2016,ISI.
- 97. _,The influence of nicotine on pioglitazone encapsulation into carbon nanotube the investigation of molecular dynamic and density functional theory,Journal of Biomolecular Structure and Dynamics,Vol. 7,pp. 1-15,2016,ISI،JCR،Scopus.
- 98. ,,,,A theoretical study on the structure of 2-amino-1 3 4-thiadiazole and its 5-substituted derivatives in the gas phase water THF and DMSO solutions,Journal of Molecular Liquids,Vol. 203,pp. 137-142,2015,JCR،Scopus.
- 99. _,Structural QTAIM thermodynamic properties bonding aromaticity and NMR analyses of cation interactions of mono and divalent metal cations ( Li Na K Be2,Journal of Theoretical and Computational Chemistry,Vol. 14,No. 6,pp. 1550044-1550076,2015,JCR،Scopus.
- 100. _,The analysis of electronic structures adsorption properties NBO QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube a DFT study,Structural Chemistry,Vol. 26,pp. 1059-1075,2015,JCR،Scopus.
Showing 81-100 of 151 items.