122 related articles for article (PubMed ID: 36502605)
1. Butadiyne-linked porphyrin nanoring as a highly selective O
Arshadi S; Abdolahzadeh F; Vessally E
J Mol Graph Model; 2023 Mar; 119():108371. PubMed ID: 36502605
[TBL] [Abstract][Full Text] [Related]
2. Metalloporphyrin reduced C70 fullerenes as adsorbents and detectors of ethenone; A DFT, NBO, and TD-DFT study.
Jouypazadeh H; Arshadi S; Cespedes Panduro B; Kumar A; Habibzadeh S; Ahmadi S; Vessally E
J Mol Graph Model; 2023 Jul; 122():108481. PubMed ID: 37146386
[TBL] [Abstract][Full Text] [Related]
3. Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations.
Khalid M; Hussain R; Hussain A; Ali B; Jaleel F; Imran M; Assiri MA; Khan MU; Ahmed S; Abid S; Haq S; Saleem K; Majeed S; Tariq CJ
Molecules; 2019 Jun; 24(11):. PubMed ID: 31159484
[TBL] [Abstract][Full Text] [Related]
4. Polythiophene as a sensor model for chlorofluorocarbon, fluorine, and oxygen gas using DFT calculations.
Hasan MM; Bithe SA; Neher B; Ahmed F
J Mol Model; 2022 Feb; 28(3):59. PubMed ID: 35156142
[TBL] [Abstract][Full Text] [Related]
5. A systematic theoretical study of the electronic structures of porphyrin dimers: DFT and TD-DFT calculations on diporphyrins linked by ethane, ethene, ethyne, imine, and azo bridges.
Rintoul L; Harper SR; Arnold DP
Phys Chem Chem Phys; 2013 Nov; 15(43):18951-64. PubMed ID: 24097279
[TBL] [Abstract][Full Text] [Related]
6. Belt-shaped π-systems: relating geometry to electronic structure in a six-porphyrin nanoring.
Sprafke JK; Kondratuk DV; Wykes M; Thompson AL; Hoffmann M; Drevinskas R; Chen WH; Yong CK; Kärnbratt J; Bullock JE; Malfois M; Wasielewski MR; Albinsson B; Herz LM; Zigmantas D; Beljonne D; Anderson HL
J Am Chem Soc; 2011 Nov; 133(43):17262-73. PubMed ID: 21939246
[TBL] [Abstract][Full Text] [Related]
7. Global Aromaticity in a Partially Fused 8-Porphyrin Nanoring.
Kopp SM; Gotfredsen H; Deng JR; Claridge TDW; Anderson HL
J Am Chem Soc; 2020 Nov; 142(45):19393-19401. PubMed ID: 33125228
[TBL] [Abstract][Full Text] [Related]
8. Exploring porphyrins induced carbon nanocone TM-PICNC (TM = Sc
Wu G; Arshadi S; Pouralimardan O; Abbasi V; Vessally E
Front Chem; 2023; 11():1305362. PubMed ID: 38093818
[TBL] [Abstract][Full Text] [Related]
9. Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory.
Bary G; Ghani L; Jamil MI; Arslan M; Ahmed W; Ahmad A; Sajid M; Ahmad R; Huang D
Sci Rep; 2021 Oct; 11(1):19683. PubMed ID: 34608168
[TBL] [Abstract][Full Text] [Related]
10. Prolonged Exciton Lifetime Is Achieved in Porphyrin Nanoring by Template Engineering: A Nonadiabatic Tight Binding Approach.
Mondal S; Habib M; Sarkar R; Pal S
J Phys Chem Lett; 2024 May; 15(17):4737-4744. PubMed ID: 38661142
[TBL] [Abstract][Full Text] [Related]
11. Adsorption of O
Khalif M; Daneshmehr S; Arshadi S; Söğütlü İ; Mahmood EA; Abbasi V; Vessally E
J Mol Graph Model; 2023 Mar; 119():108362. PubMed ID: 36463004
[TBL] [Abstract][Full Text] [Related]
12. DFT/TD-DFT study of solvent effect as well the substituents influence on the different features of TPP derivatives for PDT application.
Dulski M; Kempa M; Kozub P; Wójcik J; Rojkiewicz M; Kuś P; Szurko A; Ratuszna A; Wrzalik R
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Mar; 104():315-27. PubMed ID: 23274259
[TBL] [Abstract][Full Text] [Related]
13. Adenine based molecular junction as biosensor for detection of toxic phosgene gas.
Vohra R; Sawhney RS; Kaur J; Kumar R
J Mol Model; 2020 Jun; 26(7):172. PubMed ID: 32524298
[TBL] [Abstract][Full Text] [Related]
14. FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule.
Muthu S; Elamurugu Porchelvi E
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov; 115():275-86. PubMed ID: 23845985
[TBL] [Abstract][Full Text] [Related]
15. DFT Study of Zn-Modified SnP
Cui H; Gao C; Wang P; Li L; Ye H; Wen Z; Liu Y
Nanomaterials (Basel); 2023 Oct; 13(20):. PubMed ID: 37887932
[TBL] [Abstract][Full Text] [Related]
16. 1,2,4-Triazine-based Materials: Spectroscopic Investigation, DFT, NBO, and TD-DFT Calculations as Well As Dye-sensitized Solar Cells Applications.
Sakr MAS; Kana MTHA
J Fluoresc; 2022 Nov; 32(6):2053-2063. PubMed ID: 35861897
[TBL] [Abstract][Full Text] [Related]
17. Experimental (FT-IR and FT-Raman), electronic structure and DFT studies on 1-methoxynaphthalene.
Govindarajan M; Ganasan K; Periandy S; Karabacak M
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Aug; 79(3):646-53. PubMed ID: 21530378
[TBL] [Abstract][Full Text] [Related]
18. Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods.
Muthu S; Ramachandran G
Spectrochim Acta A Mol Biomol Spectrosc; 2014; 121():394-403. PubMed ID: 24280302
[TBL] [Abstract][Full Text] [Related]
19. A computational study of N
Dehghan MR; Ahmadi S; Mosapour Kotena Z; Niakousari M
J Mol Graph Model; 2021 Jun; 105():107862. PubMed ID: 33588350
[TBL] [Abstract][Full Text] [Related]
20. Correspondence on "How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring".
Deng JR; Bradley D; Jirásek M; Anderson HL; Peeks MD
Angew Chem Int Ed Engl; 2022 Sep; 61(36):e202201231. PubMed ID: 35818688
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]