Exploring charge transfer effects on linear, non‐linear optical, and dye‐sensitized solar cell properties: A DFT and TD‐DFT investigation of carbazole and aniline‐based dyes
Sign Up to like & getrecommendations! Published in 2024 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.27419
Abstract: The efficacy of aniline and carbazole‐based sensitizers used in dye‐sensitized solar cells (DSSCs) is correlated with the trends in density functional theory (DFT) based charge transfer (CT) and non‐linear optical (NLO) properties since both DSSC… read more here.
Keywords: aniline based; carbazole; charge transfer; dye ... See more keywords
DFT/TD-DFT investigation on the UV–vis absorption and phosphorescence spectra of platinum(II) and palladium(II) complexes with Schiff-base ligands
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Luminescence"
DOI: 10.1016/j.jlumin.2019.02.030
Abstract: Abstract In this work, we studied the structural and optical properties of the three complexes: 2,3-bis[(4-diethylamino-2-hydroxybenzylidene)-amino]but-2-enedinitrile (Pd-1), 2,3-bis[(4 diethylamino-2-hydroxybenzylidene)-amino]but-2-enedinitrile (Pt-1), and 2,3-bis(3,3,9,9-tetramethyl-2-hydroxyjulolidine)but-2-enedinitrile (Pd-2) using DFT and TD-DFT methods. The electronic and geometrical structures of the… read more here.
Keywords: phosphorescence spectra; dft dft; investigation vis; phosphorescence ... See more keywords
Synthesis DFT/TD-DFT theoretical studies and experimental solvatochromic shift methods on determination of ground and excited state dipole moments of 3-(2-hydroxybenzoyl) coumarins
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.08.039
Abstract: Abstract Solvatochromic behaviour of two 3-(2-hydroxybenzoyl) coumarins 3 and 4 has been studied in different solvents at room temperature. Both derivatives show emission at 371 nm and 422 nm with large Stokes shift of 45… read more here.
Keywords: excited state; ground; hydroxybenzoyl coumarins; dft dft ... See more keywords
Unraveling the NLO potential of isoquinoline functionalized chromophores via molecular modeling using DFT/TD-DFT approaches
Sign Up to like & getrecommendations! Published in 2025 at "Scientific Reports"
DOI: 10.1038/s41598-025-04911-7
Abstract: The main focused of this work is the designing of isoquinoline-based derivatives through structural modeling of synthesized compound (BPDI). Two distinct series of derivatives were developed: MPBID1–MPBID6, in which electron-withdrawing groups were introduced at unfused… read more here.
Keywords: unraveling nlo; isoquinoline; designed compounds; dft dft ... See more keywords
A DFT/TD-DFT investigation of clozapine adsorption on B12Y12 (Y = N, P) nanocages as vehicles for applications in schizophrenia treatment
Sign Up to like & getrecommendations! Published in 2025 at "RSC Advances"
DOI: 10.1039/d5ra02752g
Abstract: Clozapine (Clo) is a highly effective antipsychotic for treatment-resistant schizophrenia, but its clinical use is hampered by poor delivery due to its lipophilic nature. In this study, density functional theory (DFT) and time-dependent DFT (TD-DFT)… read more here.
Keywords: treatment; adsorption; dft; b12p12 ... See more keywords
First-principles study of superconducting in LiFeAs: FM, AFM, and NM states via DFT and DFT+U techniques
Sign Up to like & getrecommendations! Published in 2025 at "AIP Advances"
DOI: 10.1063/5.0269638
Abstract: The interplay between magnetism and superconductivity in Fe-based superconductors remains a topic of significant interest. This study investigates the electronic structure and superconducting properties of LiFeAs in ferromagnetic (FM), antiferromagnetic (AFM), and non-magnetic states using… read more here.
Keywords: afm states; dft; dft approximation; first principles ... See more keywords
DFT and TD DFT study of oxodiboron(III) phthalocyanine and peculiarities of spectral behavior and acid–base properties of its tert-butyl substituted derivative in solutions
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Coordination Chemistry"
DOI: 10.1080/00958972.2024.2348056
Abstract: Abstract Molecular and electronic structures of transoid and cisoid forms of oxodi(fluoroboron(III)) complex of phthalocyanine [O(FB)2Pc] in the ground and excited states were studied using DFT and TD DFT methods. The peculiarities of the electrochemical… read more here.
Keywords: phthalocyanine; dft; tert butyl; butyl substituted ... See more keywords
Phenyl-9H-Phenothiazine and phenyl-9H-Phenoxazine-based metal free dye-sensitizers (D-A2-π-A1) with thieno[3,4-b]pyrazine auxiliary acceptor for Dye-Sensitized Solar Cell applications: DFT and TD-DFT computational studies
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Sulfur Chemistry"
DOI: 10.1080/17415993.2025.2463490
Abstract: This work presents computational investigation on the structural, optoelectronic properties and performance characteristics of phenyl-10H-phenothiazine (PPTZ)/phenyl-10H-phenoxazine (PPOZ)-based D-A2-π-A1 dye-sensitizers using DFT/TD-DFT method at B3LYP/6-31G** level. The designed dyes are found to have large charge separations,… read more here.
Keywords: phenoxazine; acceptor; phenyl; dye ... See more keywords
A DFT/TD-DFT study on the π-spacer effect of coumarin 102-Based dyes for dye-sensitized solar cells applications
Sign Up to like & getrecommendations! Published in 2024 at "Physica Scripta"
DOI: 10.1088/1402-4896/ad9d96
Abstract: Developing new organic dyes with optimized electronic structures and superior light-harvesting capabilities is crucial for enhancing the efficiency of dye-sensitized solar cells (DSSCs). In the current study, four novel D-π-A organic dye molecules (MC1-MC4), with… read more here.
Keywords: coumarin 102; solar cells; dye sensitized; sensitized solar ... See more keywords
Design and analysis of diisobutoxybenzodithiophene based donor for application in organic solar cell: DFT and TD-DFT Study
Sign Up to like & getrecommendations! Published in 2024 at "Canadian Journal of Chemistry"
DOI: 10.1139/cjc-2024-0131
Abstract: The newly designed chromophores (BT1-BT7) of the highly unsaturated donor-acceptor (D-A) were theoretically analyzed and recommended for applications in organic solar cells (OSCs). Conjugated A-groups have been replaced in the reference (BTR) during its design.… read more here.
Keywords: dft; solar cell; organic solar; study ... See more keywords
A DFT/TD-DFT Study on the ESIPT-Type Flavonoid Derivatives with High Emission Intensity
Sign Up to like & getrecommendations! Published in 2022 at "Materials"
DOI: 10.3390/ma15082896
Abstract: To reveal the influence of different substituents on the excited-state intramolecular proton transfer (ESIPT) process and photophysical properties of 4′-N, N-dimethylamino-3-hydroxyflavone (DMA3HF), two novel molecules (DMA3HF-CN and DMA3HF-NH2) were designed by introducing the classical electron-withdrawing… read more here.
Keywords: dft dft; intensity; electron; dma3hf ... See more keywords