1.

A theoretical study on quadrupole coupling parameters of HRPII Protein modeled as 310-helix & α-helix structures

دوره 5، Issue 4, pp. 364-493, Serial No. 17، زمستان 2017، صفحه 372-380
Fatemeh Elmi؛ Nasser Hadipour

2.

Characterization of intermolecular interaction between Cl2 and HX (X=F, Cl and Br): An ab initio, DFT, NBO and AIM study

دوره 2، Issue 4, pp. 236-325, Serial No. 5، زمستان 2014، صفحه 316-325
Morteza Vatanparast؛ Nabi Javadi؛ Rasoul Pourtaghavi Talemi؛ Elahe Parvini

3.

DFT study of dimers of dimethyl sulfoxide in gas phase

دوره 2، Issue 4, pp. 236-325, Serial No. 5، زمستان 2014، صفحه 244-254
Reza Fazaeli؛ Mohammad Solimannejad

4.

Energetics of Zn2+ adsorption in silicate MEL-type nanoporous material

دوره 5، Issue 1, pp. 1-120, Serial No. 14، بهار 2017، صفحه 28-34
Mehdi Ghambarian؛ Zahra Azizi؛ Mohammad Ghashghaee

5.

Evaluation of C60 nano-structure performance as nano-carriers of procarbazine anti-cancer drug using density functional theory methods

دوره 7، Issue 4. pp. 352-471, Serial No. 25، زمستان 2019، صفحه 405-414
Behnam Farhang Rik؛ Roya Ranjineh khojasteh؛ Roya Ahmadi؛ Maryam Karegar Razi

6.

pKa predictions of some aniline derivatives by ab initio calculations

دوره 2، Issue 2, pp. 82-163, Serial No. 3، تابستان 2014، صفحه 147-156
Reza Behjatmanesh؛ Negin Safaeian

7.

Synthesis, spectroscopic (NMR and FT-IR) and theoretical (HF and DFT) investigation of dimethyl (Z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butendioate

دوره 5، Issue 4, pp. 364-493, Serial No. 17، زمستان 2017، صفحه 449-470
Ali Ramazani؛ Masoome Sheikhi Sheikhi؛ Ali Souldozi؛ Sang Woo Joo؛ Hooriye Yahyaei

8.

The theoretical study of adsorption of HCN gas on the surface of pristine, Ge, P and GeP-doped (4, 4) armchair BNNTs

دوره 6، Issue 3, pp. 218-324, Serial No. 20، پاییز 2018، صفحه 280-292
Mahdi Rezaei Sameti؛ Fateme Ataeifar


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