Study of UV-Vis absorption spectra of magnetic molecule tripyridinium bis[tetrabromidoferrate(III)] bromide with density functional formalisms

Volume 29, Issue 3, May and June 2022, Pages 1319-1329

10.24200/sci.2021.57647.5342

F. Baniasadi; M. B. Fathi; M. M. Tehranchi; V. Amani

• View Article
• PDF 3.73 M

Theoretical studies on photo-induced electron transfer process on [Thioridazine].C60 nano-complex; a first principle DFT and TD-DFT

Volume 28, Issue 3, June 2021, Pages 1343-1352

10.24200/sci.2020.53361.3203

A. A.Taherpour; P. Gholami keivanani; M. Jamshidi; S. Hatami; N. Zolfaghar

• View Article
• PDF 2.38 M
•   4

Conformation of Gemcitabine: An Experimental NMR and Theoretical DFT Study

Volume 25, Issue 3, May and June 2018, Pages 1354-1363

10.24200/sci.2017.4602

Saeed Chashmniam; Mohsen Tafazzoli

• View Article
• PDF 2.38 M
•   1

A theoretical study of the structural, vibrational, and topological properties of charge distribution of the molecular complexes between furan and zeolites

Volume 22, Issue 6, December 2015, Pages 2262-2270

L. Zeidabadinejad; M. Dehestani

• View Article
• PDF 1.97 M
•   4

Enantioselectivity of lipase B from Candida Antarctica in the transesterification reaction of (RS)-1-phenylethanol and S-ethyl thiooctanoate; a density functional study

Volume 22, Issue 6, December 2015, Pages 2309-2318

Mehdi Irani; Saied Heydaryan

• View Article
• PDF 2.49 M