Ab initio and DFT studies on tautomerism of 5-methyl cytosine in gaseous phase

دوره 4، شماره 2، آبان 2007، صفحه 17-28
K. Zare؛ M. Monajjemi؛ E. Zahedi؛ H. Aghaie


AB Initio Calculations and IR Studies of Tautometric forms of Uracil and Cytosine and comparing results in different temperatures (25˚C, 37˚C and 40˚C).

دوره 4، شماره 1، تیر 2007، صفحه 1-8
M. Monajjemi؛ R. Nikmaram؛ F. Mollaamin؛ Z. Azizi


Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient

دوره 10، شماره 1، تیر 2013، صفحه 23-30
M. Aghaie؛ F. Naderi؛ A. Menatian


A Comparative DFT Study on Structural and Electronic Properties of C24 and Some of Its Derivatives: C12B6N6, B6N6C12 and B12N12

دوره 8، شماره 4، فروردین 2012، صفحه 69-76
M. Anafche؛ F. Naderi


A DFT study of interaction of hydrogen molecules and (5,5) carbon nanotube with bioinspired functionalization

دوره 7، شماره 1، اسفند 2013
Md Shahzad Khan؛ Mohd Shahid Khan


A Study on the Electronic and Structural Properties of C12X8 (X = C, B) and Their Interaction with Glycine with Potentially Drug Delivery Vessels

دوره 10، شماره 3، دی 2013، صفحه 153-160
F. Naderi؛ H. Hajizadeh؛ H. Masoomi؛ A. R. Salehi


A Theoretical Investigation of Kinetics and Mechanism of Aza-Cope Rearrangement

دوره 6، شماره 4، اردیبهشت 2010، صفحه 35-40
M. R Zardoost؛ S. A. Radati؛ H. Davoudi؛ M. R. Gholami؛ H. Aghaei


A Theoretical Study of the Stability and Dielectric Constants of Molybdate-Phosphonic Acid Complex

دوره 7، شماره 3، بهمن 2010، صفحه 39-46
M.H. Ghorbani؛ R. Fazaeli؛ A. Ghoorchian


A Theoretical Study on Cycloaddition of 2-Ethyny1-2, 3-Dihdrofurane and Phenyl Azide

دوره 7، شماره 3، بهمن 2010، صفحه 13-17
Seyyed Amir Siadati؛ Mohammad R. Zardoost؛ Mohamad R. Emadi Toosse


A Theoretical Study on Interaction between Nitrobenzene and Carbon Nanotube (A DFT approach)

دوره 8، شماره 3، بهمن 2011، صفحه 43-48
N. Malmir؛ B. Naderi؛ F. Naderi


Basis Set Effects in Density Functional Calculations and BSSEcorrected on the Molybdate-Phosphonic acid Complex

دوره 5، شماره 3، بهمن 2008، صفحه 47-54
M. H. Ghorbani؛ M. R. Talei-Bavil-Olyai؛ H. Aghaie


Computational Investigation on Naphthoquinone Derivatives :Nuclear Magnetic Resonance (NMR) and Quantum mechanic

دوره 15، Issue 1 (Spring and Summer 2018) 1 and 2، تیر 2018، صفحه 27-38
shamsa sharifi


Computational study of chemical properties of Captopril drug and the connected form to Fullerene (C60) as a medicine nano carrier

دوره 9، شماره 3، دی 2012، صفحه 185-190
Roya Ahmadi


Computational study of energetic, stability, and nuclear magnetic resonance of BN nanotube as a nanosensor

دوره 14، شماره 3، دی 2017، صفحه 251-258
Elham Pournamdari


Corrosion Inhibition of 5-Methyl-2H-imidazol-4-carboxaldehyde and 1H-Indole-3-carboxyaldehyde on Mild Steel in 1.0 M HCl: Gravimetric Method and DFT Study.

دوره 14، شماره 1، تیر 2017، صفحه 1-14
Banjo - Semire؛ O.F Adekunle؛ S.B Akanji؛ V Adewumi


Decontamination of DMMP by adsorption on ZnO, A Computational Study

دوره 9، شماره 1، مرداد 2012، صفحه 11-15
F. R. Nikmaram؛ J. Najafpour؛ M. Ashrafi Shahri


Density functional investigation of structures and energetics of pure and Sn-doped small lithium clusters

دوره 6، شماره 1، اسفند 2012
Masoud Ansarino؛ Shahab Zorriasatein


Derivation of ionization energy and electron affinity equations using chemical hardness and absolute electronegativity in isoelectronic series

دوره 11، شماره 4، فروردین 2015، صفحه 155-163
S. Kaya؛ C. Kaya


Design, synthesis, and characterization of TPA-thiophene-based amide or imine functionalized molecule for potential optoelectronic devices

دوره 7، شماره 1، اسفند 2013
Prashant K Sarswat؛ Amarchand Sathyapalan؛ Yakun Zhu؛ Michael L Free


Determination Functional Theory Investigation of Polyphenolic Compounds Reactions: NMR study

دوره 8، شماره 1، مرداد 2011، صفحه 67-76
M. Monajjemi؛ A. Eghdami


DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals

دوره 13، شماره 1، شهریور 2016، صفحه 71-99
Kazem Mahanpoor؛ Majid Saghi؛ Mohammad Hosein Bigtan


DFT Study of Hydrogen Bonding on Calix[8]arene as Nanostructure Compound

دوره 7، شماره 4، اردیبهشت 2011، صفحه 65-70
M. Sayadian؛ K. Zare؛ F. Mollaamin


DFT Study of Phenanthrene adsorption on a BN Nano-Ring

دوره 13، شماره 2، آذر 2016، صفحه 147-153
Mehrnoosh Khaleghian؛ Fatemeh Azarakhshi؛ Masoome Sheikhi


Energetical and structural investigation for equatorial/axial conversion of different substituents on piperidine and phosphorinane: A theoretical study

دوره 11، شماره 4، فروردین 2015، صفحه 207-214
Fereshteh Naderi؛ M. Hassan Khodabandeh؛ Sedigheh Rezaeianpour


Enhancement of Seebeck coefficient with full spin polarization of CsMgN2 Thin Films: A DFT Study

دوره 17، شماره 2، مرداد و شهریور 2023
Rohangiz Ashtari Faregh؛ Arash Boochani؛ Seyedeh Razyeh Masharian

اولین صفحه صفحه قبل 1 2 3 صفحه بعد آخرین صفحه

سامانه مدیریت نشریات علمی. قدرت گرفته از سیناوب