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RISQuantum Chemical Aspects Of The Solvent Effects On The Diels Alder Reaction Of 2, 3-Dimethyl-1, 3-butadiene And Diethyl azodicarboxylate
A comprehensive theoretical study regarding the solvent effect on the Diels-Alder reaction with hetero-dienophiles consist of 2,3-dimethylbutadien and diethylazodicarboxylate was done. Reaction rates in the various solutions ...
The role of solvent and structure in the kinetics of the excitons in Porphyrin-based hybrid solar cells
In this study, we investigated the rate of exciton formation and dissociation in TiO2/Si/porphyrins hybrid solar cells in different phases. Using different porphyrin-based donors in four sets, it was found the best hybrid ...
اثر حلال بر دینامیک انتقال بار در سلولهای خورشیدی بر پایه رنگهای پورفیرین: مطالعه شیمی کوانتومی
در این کار، دینامیک انتقال بار در سلولهای خورشیدی بر پایه پورفیرین در محیطهای آبی و گازی، از دیدگاه شیمی کوانتومی بررسی شده است. فرایندهای انتقال بار با استفاده از روشهای نظریه تابعی چگالی ) DFT (، نظریه تابعی چگالی وابسته ...
The investigation of the central metal effects on the porphyrin-based DSSCs performance; Molecular approach
In this work, we have investigated the insertion of the different metal atoms, -Ca, -Mg and -Zn, into the porphyrin-based dyes for access to more efficient photovoltaic processes in the dye-sensitized solar cells. The ...
Molecular engineering of the organometallic perovskites/HTMs in the PSCs; Photovoltaic behavior and energy conversion
In this work, a quantum chemistry study was performed on the organometallic perovskites/organic hole transfer materials (HTMs) in the perovskite solar cells (PSCs) from the molecular engineering viewpoint. Density functional ...
Computational modeling of the photovoltaic activities in EABX3 (EA=ethylammonium, B=Pb, Sn, Ge, X=Cl, Br, I) perovskite solar cells
In this work, the effects of the metal cations and halide anions on the performance of ethylammonium-based
perovskite solar cells (PSCs) were investigated. For this purpose, hole transfer material (HTM) and ...
Recent theoretical progress in the organic/metal-organic sensitizers as the free dyes, dye/TiO2 and dye/electrolyte systems; Structural modifications and solvent effects on their performance
Here, we review the effects of the structural modifications, dye/TiO2 absorption modes, solvent effects and dye/electrolyte interaction on the performance of the DSSCs. The expansion of the quantum chemistry perspective ...
Optoelectronic properties and energy conversion of organic dye-based solar cells: Molecular approach
To obtain molecular information about the electronic transitions and
energy conversion efficiency in some of the carbazole and yldiazenylphenylbased dyes, MC, FC, FB, and PY photosensitizers and dye-I2 complexes were ...
Advances in molecular engineering of organic-inorganic/inorganic halide perovskites: Photochemical properties behind the energy conversion ability
Here, molecular engineering of the organic-inorganic/inorganic halide perovskites indicates the role of cation, anion and halide components on the efficiency of the perovskite solar cells (PVSCs). The frontier molecular ...
Structural modification as the pioneer strategy in competition of the porphyrin dye and perovskite solar cells: From dynamics to kinetics of the photovoltaic processes
Molecular engineering plays a key role in designing efficient dye-sensitized/perovskite solar cells (DSSCs/PSCs). Porphyrins have more favorable spectroscopic properties than AZn(COOH)3 perovskites due to their lower ...