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1.
Designing and Theoretical Study of Dibenzocarbazole Derivatives Based Hole Transport Materials: Application for Perovskite Solar Cells.
J Fluoresc
; 33(3): 1201-1216, 2023 May.
Article
in English
| MEDLINE | ID: mdl-36629966
2.
Computational Investigation of Conformational Properties of Short Azapeptides: Insights from DFT Study and NBO Analysis.
Molecules
; 28(14)2023 Jul 17.
Article
in English
| MEDLINE | ID: mdl-37513326
3.
Computational studies of the influence of auxiliary acceptors in the D-A'-π-A structure of organic dyes on the photovoltaic performance of dye solar cells.
J Mol Model
; 30(3): 70, 2024 Feb 13.
Article
in English
| MEDLINE | ID: mdl-38351165
4.
Adsorption studies of isoxazole derivatives as corrosion inhibitors for mild steel in 1M HCl solution: DFT studies and molecular dynamics simulation.
J Mol Model
; 30(6): 193, 2024 May 31.
Article
in English
| MEDLINE | ID: mdl-38819596
5.
Designing and theoretical study of benzocarbazole-based D-π-D type small molecules donor for organic solar cells.
J Mol Graph Model
; 121: 108455, 2023 06.
Article
in English
| MEDLINE | ID: mdl-36965230
6.
Identification of terpenoids as potential inhibitors of SARS-CoV-2 (main protease) and spike (RBD) via computer-aided drug design.
J Biomol Struct Dyn
; : 1-14, 2023 Aug 07.
Article
in English
| MEDLINE | ID: mdl-37548619
7.
A theoretical study on the role of the π-spacer in the thoughtful design of good light-absorbing dyes with phenothiazine for efficient dye-sensitized solar cells (DSSCs).
J Mol Model
; 30(1): 5, 2023 Dec 12.
Article
in English
| MEDLINE | ID: mdl-38085377
8.
Theoretical investigation of the effect of changing the auxiliary acceptor on the performance of organic D-A'-A dyes used as sensitizers in DSSCs.
J Mol Model
; 29(12): 365, 2023 Nov 10.
Article
in English
| MEDLINE | ID: mdl-37946060
9.
Theoretical investigation by DFT and TDDFT the extension of π-conjugation of novel carbazole-based donor materials for bulk heterojunction organic solar cell applications.
J Mol Model
; 28(11): 351, 2022 Oct 12.
Article
in English
| MEDLINE | ID: mdl-36221039
10.
Conformational preferences of Ac-Pro-azaXaa-NHMe (Xaa = Asn, Asp, Ala) and the effect of intramolecular hydrogen bonds on their stability in gas phase and solution.
J Mol Model
; 27(12): 368, 2021 Dec 02.
Article
in English
| MEDLINE | ID: mdl-34859310
11.
Theoretical study of organic sensitizers based on 2, 6-diphenyl-4H-pyranylidene/1, 3, 4-oxadiazole for dye-sensitized solar cells.
J Mol Model
; 26(12): 346, 2020 Nov 21.
Article
in English
| MEDLINE | ID: mdl-33221973
12.
DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells.
Chem Cent J
; 10: 67, 2016.
Article
in English
| MEDLINE | ID: mdl-27843488
13.
Theoretical investigation of new thiazolothiazole-based D-π-A organic dyes for efficient dye-sensitized solar cell.
Spectrochim Acta A Mol Biomol Spectrosc
; 124: 646-54, 2014 Apr 24.
Article
in English
| MEDLINE | ID: mdl-24513712
14.
Theoretical design of thiazolothiazole-based organic dyes with different electron donors for dye-sensitized solar cells.
Spectrochim Acta A Mol Biomol Spectrosc
; 132: 232-8, 2014 Nov 11.
Article
in English
| MEDLINE | ID: mdl-24866090
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