کلیدواژه‌ها = DFT
تعداد مقالات: 9

1

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

Iranian Chemical Communication
دوره 5، Issue 4, pp. 364-493، 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

Iranian Chemical Communication
دوره 2، Issue 4, pp. 236-325، 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

Iranian Chemical Communication
دوره 2، Issue 4, pp. 236-325، زمستان 2014، صفحه 244-254
Reza Fazaeli؛ Mohammad Solimannejad

4

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

Iranian Chemical Communication
دوره 5، Issue 1, pp. 1-120، 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

Iranian Chemical Communication
دوره 7، Issue 4. pp. 352-471، زمستان 2019، صفحه 405-414
Behnam Farhang Rik؛ Roya Ranjineh khojasteh؛ Roya Ahmadi؛ Maryam Karegar Razi
شناسه دیجیتال (DOI): 10.30473/icc.2019.43426.1499

6

pKa predictions of some aniline derivatives by ab initio calculations

Iranian Chemical Communication
دوره 2، Issue 2, pp. 82-163، تابستان 2014، صفحه 147-156
Reza Behjatmanesh؛ Negin Safaeian

7

Synthesis, characterization, and molecular structure investigation of new tetrahydrobenzo[b]thiophene-based Schiff bases: A combined experimental and theoretical study

Iranian Chemical Communication
مقالات آماده انتشار، اصلاح شده برای چاپ ، انتشار آنلاین از تاریخ 11 دی 1398
Zohreh Ebrahimi؛ Abolghasem Davoodnia؛ Alireza Motavalizadehkakhky؛ Jamshid Mehrzad
شناسه دیجیتال (DOI): 10.30473/icc.2019.46888.1564

8

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

Iranian Chemical Communication
دوره 5، Issue 4, pp. 364-493، زمستان 2017، صفحه 449-470
Ali Ramazani؛ Masoome Sheikhi Sheikhi؛ Ali Souldozi؛ Sang Woo Joo؛ Hooriye Yahyaei

9

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

Iranian Chemical Communication
دوره 6، Issue 3, pp. 218-324، پاییز 2018، صفحه 280-292
Mahdi Rezaei Sameti؛ Fateme Ataeifar


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