Ab initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0)

دوره 13، شماره 1، شهریور 2016، صفحه 61-70
Atefe Nejati؛ Hasan Tashakori؛ Faramarz Kanjouri؛ Amirhosein Esmailian


A computational investigation on NMR Characterization and electronic properties of some zigzag nanotubes

دوره 11، شماره 2، مهر 2014، صفحه 85-91
M. Anafcheh؛ F. Naderi؛ M. Ezatvar؛ H. Masoomi


A Density Functional Theory Study of Boron Nitride Nano-Ribbons

دوره 7، شماره 3، بهمن 2010، صفحه 19-22
Mahmoud Mirzaei


A density functional theory study of the region selectivity of the Diels –Aldercyclo addition of 2 methyl- substituted diene with selected dienophiles

دوره 10، شماره 2، مهر 2013، صفحه 99-106
A. Nouri؛ E. Zahedi؛ F. Joneydi Jafari؛ S. Sedaghat


A DFT study of interaction of folic acid drug on functionalized single-walled Carbon Nanotubes

دوره 11، شماره 1، تیر 2014، صفحه 21-27
Shahla Hamedani؛ Hossein Aghaie؛ Shahram Moradi


A quantum-mechanical investigation of functional group effect on 5,5'-disubstituted-1,1'-azobis(tetrazoles)

دوره 12، شماره 4، خرداد 2016، صفحه 325-338
Mehdi Nabati


Boron nitride substituted 12-crown-4 ether: Theoretical study of structural, thermochemical, and nonlinear optical properties

دوره 10، شماره 3، دی 2013، صفحه 171-187
Nasrin Zeighami؛ Asadollah Boshra؛ Ahmad Reza Oliaey


Computational studies of carbon decorated boron nitride nanocones

دوره 8، شماره 3، بهمن 2011، صفحه 23-30
A. Nouri؛ M. Mirzaei؛ M. Yousefi


Density Functional Study on Stability and Structural Properties of Cu n clusters

دوره 9، شماره 4، فروردین 2013، صفحه 223-230
Sepideh Ketabi؛ Giti Ghasemi


Density Functional Theory Studies of Defects in the (5,5) Silicon Nanotube

دوره 7، شماره 4، اردیبهشت 2011، صفحه 33-36
M. Ilkhani؛ M. Mirzaei


Density functional theory study of the structural properties of cis-trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP)

دوره 13، شماره 2، آذر 2016، صفحه 133-146
Mehdi Nabati


Effect of BN nanodots on the electronic properties of α- and β-graphyne sheets: a density functional theory study

دوره 13، شماره 4، اسفند 2019، صفحه 357-364
R. Majidi؛ H. Eftekhari؛ H. Bayat؛ Kh. Rahmani؛ A. M. Khairogli


Electronic transport in Si and Au monoatomic chains considering strongly correlation effect, a first principle study

دوره 13، شماره 1، شهریور 2016، صفحه 9-16
Mansoureh Pashangpour؛ Vahid Ghaffari


First principles study on structural and magnetic properties of small and pure carbon clusters (Cn, n = 2 - 12)

دوره 8، شماره 4، اسفند 2014
Mahdi Afshar؛ Mahboobeh Babaei؛ Amir Hossein Kordbacheh


First principle study of the effect of defects on performance of single-molecule pentacene field effect transistors

دوره 9، شماره 3، آذر 2015، صفحه 213-219
Bahniman Ghosh؛ Akash Gramin


Fullerene (C24) as a Nanocarrier for Procarbazine Anticancer Drug: A Density Functional Theory Investigation

دوره 19، شماره 1، خرداد 2022، صفحه 40-45
Mohammad Reza Jalali Sarvestani؛ Roya Ahmadi


Investigating the Effect of Fullerene (C20) Substitution on the Structural and Energetic Properties of 3-picrylamino-1, 2, 4-triazole by Density Functional Theory

دوره 19، شماره 2، شهریور 2022، صفحه 18-24
Mohammad Reza Jalali Sarvestani؛ Roya Ahmadi


Investigating the Effect of Fullerene (C20) Substitution on the Structural and Energetic Properties of Tetryl by Density Functional Theory

دوره 15، Issue 1 (Spring and Summer 2018) 1 and 2، تیر 2018، صفحه 15-25
Mohammad Reza Jalali Sarvestani؛ Roya Ahmadi


Investigating the Effects of Molecular Oxygen Impurity on the Quadrupole Coupling Constants of Boron Nitride Nanotubes: Computational Studies

دوره 8، شماره 1، مرداد 2011، صفحه 47-54
A. Nouni؛ M. Yousefi؛ M. Mirzaei


Investigation Adsorption Tyrosine on Surface Single Walled Aluminum –Nitride and Doped-Si Aluminum-Nitride

دوره 19، شماره 2، شهریور 2022، صفحه 1-9
Morteza Keshavarz


Investigation of structural and electronic transport properties of graphene and graphane using maximally localized Wannier functions

دوره 7، شماره 1، اسفند 2013
Mansoureh Pashangpour؛ Vahid Ghaffari


Kinetic and thermodynamic study of substituent effect on the Claisen rearrangement of para-substituted SI aryl ether: a Hammett study via DFT

دوره 6، شماره 3، بهمن 2009، صفحه 37-44
S. R. Emamian؛ M. R. Zardoost؛ K. Zare؛ E. Zahedi؛ H. Aghaie


Mechanical properties of CaN, SrN, and BaN compounds by density functional theory

دوره 7، شماره 1، اسفند 2013
Homa Sadat Sharifzadeh؛ Sima Sadat Sharifzadeh؛ Faramarz Kanjouri؛ Amirhosein Esmailian


NMR and vibrational spectra of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2- b][1,2,4]triazine-4,8-dione: a joint of experimental and DFT

دوره 9، شماره 1، مرداد 2012، صفحه 7-10
M. R. Zardoost؛ N. Nami؛ M. Azimi


Prediction of the structural and spectral properties for L,L-ethylenedicysteine diethylester (EC) and its complex with Technetium-99m radionuclide

دوره 14، شماره 1، تیر 2017، صفحه 49-61
Mehdi Nabati

اولین صفحه صفحه قبل 1 2 صفحه بعد آخرین صفحه

سامانه مدیریت نشریات علمی. قدرت گرفته از سیناوب