Article
Biochemistry & Molecular Biology
Nikita S. Gudim, Ekaterina A. Knyazeva, Ludmila Mikhalchenko, Maksim S. Mikhailov, Lu Zhang, Neil Robertson, Oleg A. Rakitin
Summary: Two novel D-A-pi-A1 metal-free organic dyes of the KEA series containing benzo[d][1,2,3]thiadiazole (isoBT) internal acceptor, indoline donors fused with cyclopentane or cyclohexane rings (D), a thiophene as a pi-spacer, and a cyanoacrylate as an anchor part were synthesized. The optical and photovoltaic properties observed for the KEA dyes showed that these compounds are promising for the creation of solar cells, with KEA321 recording the best power efficiency (PCE).
Article
Chemistry, Physical
Ellie Tanaka, Maxim S. Mikhailov, Nikita S. Gudim, Ekaterina A. Knyazeva, Ludmila Mikhalchenko, Neil Robertson, Oleg A. Rakitin
Summary: We reported three newly synthesized D-A-π-A metal-free organic sensitizers for dye-sensitized solar cells (DSSCs) based on benzo[c][1,2,5]thiadiazole as an internal acceptor (A) and N-substituted indolines fused with cyclopentane or cyclohexane as donor (D) building block. Optical and photovoltaic properties of the new MAX series dyes and solar cells based on them were studied, showing that the MAX157 dye with a 9-(2-ethylhexyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazole donor fragment has a shorter-wavelength absorption maximum in the intra-molecular charge transfer absorption band with the largest molar extinction coefficient among the dyes studied. The DSSCs based on MAX157 dye recorded the best power conversion efficiency (PCE) of 5.2%, which increased to 5.8% when co-sensitized with SQ2 dye.
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2021)
Article
Chemistry, Applied
Fengsheng Ge, Fang Xu, Kun Gong, Dongzhi Liu, Wei Li, Lichang Wang, Xueqin Zhou
Summary: The design and synthesis of two novel D-A dyes cTPAPh-NO2 and cTPABT-PyCN2 were reported, and their photophysical and electrochemical properties were investigated. The attachment of carboxyl groups reduced the light harvesting and intramolecular charge separation ability of cTPAPh-NO2. In contrast, cTPABT-PyCN2 exhibited weak fluorescence and efficient intramolecular charge separation characteristics. These dyes showed promising potential as p-type sensitizers with effective charge separation characteristics in dye-sensitized solar cells.
Article
Chemistry, Applied
Hyung Jin Noh, Jung-Min Ji, Sang Pil Hwang, Chul Hoon Kim, Hwan Kyu Kim
Summary: Two new D-pi-A structured dyes (SGT-160 and SGT-161) were designed and synthesized to modulate LUMO energy levels and investigate photophysical, electrochemical properties, and cell performances. The insertion of an additional ethynyl moiety significantly enhanced light-harvesting capability, while pi-extension in the acceptor part stabilized LUMO energy levels. DSSCs based on SGT-160 exhibited high power conversion efficiencies of 10.28%, while DSSCs based on SGT-161 and SGT-130 showed moderate efficiencies of 8.05% and 10.06%, respectively.
Article
Optics
Mustafa M. Kadhim, Taleeb Zedan Taban, Sallal A. H. Abdullaha, Zainab Sabri Abbas, Safa K. Hachim, Ahmed Mahdi Rheima, Haider Abdulkareem Almashhadani, Abdol Ghaffar Ebadi
Summary: In this paper, a new series of organic chromophores based on triphenylamine (TPA) were developed by modifying the structure of the electron donor unit. Density functional theory (DFT) and time-dependent DFT (TD-DFT) were employed to study the photovoltaic, absorptional, energetic, and geometrical characteristics of these sensitizers. The results showed that AL-22 exhibited the most promising properties among the other dyes.
Article
Chemistry, Physical
Lingxia Jin, Shengnan Shi, Caibin Zhao, Xiaohu Yu, Jiufu Lu, Qin Wang, Yawen Wei
Summary: Three new Y-shaped organic dyes were synthesized for dye-sensitized solar cells, leading to improved power conversion efficiencies due to enhanced short-circuit photocurrents and open-circuit voltages. Experimental and theoretical investigations showed that the new dyes can compensate for photocurrent loss and retard electron recombination, resulting in better performance of the DSSCs.
JOURNAL OF POWER SOURCES
(2021)
Article
Biochemistry & Molecular Biology
Fatma M. Mustafa, Mahmoud K. Abdel-Latif, Ahmed A. Abdel-Khalek, Oliver Kuhn
Summary: The design of efficient sensitizers is crucial for dye-sensitized solar cell (DSSC) research. In this study, we focused on the influence of different donor groups on DSSC efficiency using density functional theory and electronic absorption spectra. Our results showed that only the amino-substituted species exhibited a modest increase in efficiency, while the dimethylamino case showed a decrease.
Article
Chemistry, Physical
Danning Xing, Zihao Cui, Yuanyuan Liu, Zeyan Wang, Peng Wang, Zhaoke Zheng, Hefeng Cheng, Ying Dai, Baibiao Huang
Summary: Using the two-dimensional metal-organic framework Fe-3(HITP) to promote the Fe(II)/Fe(III) cycle has significantly enhanced the efficiency of Fenton and Fenton-like reactions, displaying excellent catalytic performance and stability. This approach shows promise in addressing environmental issues and industrial wastewater treatment, presenting a potential alternative for designing stable and efficient Fenton-like catalysts.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Physical
Pan-Pan Dai, Jun Han, Yi-Zhou Zhu, Yi-Qiao Yan, Jian-Yu Zheng
Summary: Dyes based on indeno[1,2-b]indole-spirofluorene (IISF) donor were synthesized and applied in dye-sensitized solar cells, showing different photovoltaic performance due to the different structures. The use of auxiliary diphenylamine donor and IISF donor had significant effects on the photovoltaic properties, with cocktail co-sensitizations promoting the power conversion efficiency.
JOURNAL OF POWER SOURCES
(2021)
Article
Materials Science, Coatings & Films
Philipp G. Gruetzmacher, Michael Schranz, Chia-Jui Hsu, Johannes Bernardi, Andreas Steiger-Thirsfeld, Lars Hensgen, Manel Rodriguez Ripoll, Carsten Gachot
Summary: The power conversion efficiency (PCE) of PEB and PUB as sensitizers of dye-sensitized solar cells is investigated using first-principles calculations. Different adsorption models are constructed for PEB/PUB on the TiO2 surface, and their geometrical configurations and electronic properties are optimized. The obtained PCEs confirm the credibility of the current method and predict that PUB and PEB are promising candidate sensitizers for dye-sensitized solar cells.
SURFACE & COATINGS TECHNOLOGY
(2022)
Article
Energy & Fuels
Zhi-Sheng Wu, Wang-Jun Guo, Xin-Chao Song, Jian-Qun Liu, Hu-Sheng Wang, Tao Yu, Tian-Yi Han, Jie Zhang, Zheng-Jian Chen
Summary: A series of organic co-sensitizers (CS1-3) for thiourea dye D8 were designed and synthesized to enhance the conversion efficiency of organic dye sensitized solar cells (DSSCs). These co-sensitizers showed improved power conversion efficiency compared to devices without co-sensitizers, with CS3 exhibiting the highest PCE of 8.53%. The incorporation of a benzene terminal group in CS3 was found to prevent aggregation and electron recombination, contributing to the enhanced performance of the co-sensitized cells.
Article
Chemistry, Applied
Zhihui Wang, Qiang Chen, Yujie Zou, Jin Chen, Yimeng Luo, Yanfang Liu, Shijie Ding, Peng Cai, Jun Yuan, Mao Liang
Summary: The development of two novel L(D-pi-A)(2) type di-anchoring sensitizers, W11-W12, with high photovoltaic performance, efficient light-harvesting, and enhanced self-anti-aggregation ability is reported. Rational adjustment of donor-linking bridges in these dyes results in significantly improved performance, particularly in suppressing interfacial charge recombination and achieving higher open-circuit voltage (V-oc) values. DSSCs sensitized by W12 exhibit a power conversion efficiency of 8.28% and an impressive Voc of 847 mV under standard AM 1.5 G illumination, making them among the highest efficiency cells of L(D-pi-A)(2) type di-anchoring organic dyes.
Article
Energy & Fuels
Feng-Lin Xing, Zhi-Hong Zhang, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma
Summary: The power conversion efficiency of PEB and PUB as sensitizers in dye-sensitized solar cells was investigated using first-principles calculations. The results showed high PCE values for PUB and PEB, indicating their potential as candidate sensitizers for dye-sensitized solar cells.
Article
Chemistry, Physical
Juganta K. Roy, Ravinder Kaur, Andrew Daniel, Alexandra Baumann, Qing Li, Jared H. Delcamp, Jerzy Leszczynski
Summary: Accessing longer-wavelength photons is crucial for dye-sensitized solar cells (DSSCs). In this study, five new metal-free dyes were characterized theoretically, and the results showed that replacing certain building blocks could improve the performance of DSSCs. The findings provide important guidance for the synthesis of long-wavelength absorbing materials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Sung Ho Kang, Haoran Zhou, Hwan Kyu Kim
Summary: Two porphyrin-based D-pi-A structured dyes, SGT-026 and SGT-027, with different acceptor groups, were synthesized and evaluated for dye-sensitized solar cells. The position and absorption ability of the dyes were influenced by the structural differences. The research found that SGT-027, with a stronger electron acceptor unit, exhibited inferior conversion efficiency compared to SGT-021. Optical, electrochemical properties, and DFT calculations were used to explain the performance difference among the SGT dyes.
JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
(2023)
Review
Chemistry, Multidisciplinary
Supratik Kar, Hans Sanderson, Kunal Roy, Emilio Benfenati, Jerzy Leszczynski
Summary: The principles of green chemistry can be effectively implemented in the green synthesis of pharmaceuticals by choosing solvent-free or green solvents, considering one-pot synthesis, multicomponent reactions, continuous processing, and process intensification approaches. Researchers and industries are actively pursuing green synthesis processes to control waste reduction and protect the environment.
Editorial Material
Pharmacology & Pharmacy
Rajeev K. Singla, Marcus T. Scotti, Supratik Kar
FRONTIERS IN PHARMACOLOGY
(2022)
Review
Toxicology
Priyanka De, Supratik Kar, Pravin Ambure, Kunal Roy
Summary: This review discusses various validation tools for improving the quality and robustness of QSAR models, such as double cross-validation, small dataset modeler, intelligent consensus predictor, prediction reliability indicator, and quantitative read-across.
ARCHIVES OF TOXICOLOGY
(2022)
Article
Chemistry, Physical
Juganta K. Roy, Ravinder Kaur, Andrew Daniel, Alexandra Baumann, Qing Li, Jared H. Delcamp, Jerzy Leszczynski
Summary: Accessing longer-wavelength photons is crucial for dye-sensitized solar cells (DSSCs). In this study, five new metal-free dyes were characterized theoretically, and the results showed that replacing certain building blocks could improve the performance of DSSCs. The findings provide important guidance for the synthesis of long-wavelength absorbing materials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Priyanka De, Vinay Kumar, Supratik Kar, Kunal Roy, Jerzy Leszczynski
Summary: The study aims to identify potential anti-SARS-CoV-2 drugs from FDA-approved drugs using computational approaches. Regression- and classification-based QSAR modeling and machine learning-based read-across approach were employed to predict the antiviral activity and potential drug candidates for COVID-19. The developed modeling approaches can be helpful for identifying or screening potential anti-coronaviral drug candidates.
STRUCTURAL CHEMISTRY
(2022)
Article
Nanoscience & Nanotechnology
Supratik Kar, Kavitha Pathakoti, Danuta Leszczynska, Paul B. Tchounwou, Jerzy Leszczynski
Summary: This study evaluates the cytotoxicity of metal oxide nanoparticles (MONPs) in single and combination forms, and identifies the role of metal zinc ions in the toxicity of MONP mixtures. QSAR models were developed to predict the cytotoxicity based on created descriptors and experimental analysis. The results suggest that metal electronegativity and core count contribute to the cytotoxicity.
Article
Marine & Freshwater Biology
Kabiruddin Khan, Supratik Kar, Kunal Roy
Summary: Fighting COVID-19 with a large number of medications and bioproducts has led to a new challenge of ecotoxicity. Improper disposal of unused drugs can lead to unimaginable ecotoxicity in the long run. Therefore, an initial ecotoxicity assessment of the majorly used pharmaceuticals is urgently needed.
AQUATIC TOXICOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Rojalini Samanta, Kishanta Kumar Pradhan, Debanjan Sen, Supratik Kar, Manik Ghosh
Summary: Cancer is a life-threatening disease and the second leading cause of death globally. The estrogen receptor is a significant drug target for cancer treatment. Extracts from Datura sp. have been found to greatly inhibit estrogen receptors associated with human cancer.
MOLECULAR DIVERSITY
(2023)
Review
Chemistry, Multidisciplinary
Siyun Yang, Supratik Kar
Summary: Nipah virus (NiV) is a highly pathogenic RNA virus classified as a Biosafety Level-4 (BSL-4) pathogen. The virus is primarily transmitted through direct contact with infected animals or their body fluids. Computational aided drug design (CADD) is an efficient method to study the virus and design potential drugs. This review focuses on NiV target proteins, repurposed drugs, and computational studies on potential lead molecules, providing a comprehensive overview of CADD for NiV.
STRUCTURAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Andrea Gallagher, Supratik Kar, Maria S. Sepulveda
Summary: In this study, various computational tools were used to predict the binding affinities of 24 PFAS to HSA. The regression-based QSAR models revealed that the PDI and QED descriptors were positively correlated with higher binding affinity, while the classification-based QSAR model showed an inverse correlation between binding affinity and the X4A descriptor. Molecular docking studies showed that PFAS with the highest binding affinity to HSA formed hydrogen bonds and salt bridges with specific amino acids. Additionally, PFAA with larger carbon chain length exhibited lower binding affinities compared to PFAA with carbon chain length ranging from 7 to 9. Generalized Read-Across (GenRA) was used to predict the chronic to sub-chronic toxicity of the top five highest binding affinity PFAS to HSA.
Article
Chemistry, Multidisciplinary
Qing Yun Li, Ravinder Kaur, William E. Meador, Juganta K. Roy, Jerzy Leszczynski, Jared H. Delcamp
Summary: The study demonstrates that organic dyes with a cross-conjugated dibenzosilin double donor design can enhance the performance of solar cells, reduce recombination losses, and provide good surface protection.
Article
Chemistry, Multidisciplinary
Nicholas E. Sparks, Sajith M. Vijayan, Juganta K. Roy, Austin Dorris, Ethan Lambert, Dilan Karunathilaka, Nathan I. Hammer, Jerzy Leszczynski, Davita L. Watkins
Summary: As fluorescence bioimaging has gained popularity, there have been many studies on designing organic fluorophores with desirable properties for this task, particularly in the near-infrared II region. One effective strategy is to use the donor-π-acceptor-π-donor approach, which allows control of the photophysical properties of the fluorophores by modulating the energy levels of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). This study demonstrates the potential of thienothiadiazole (TTD) as an effective acceptor moiety for designing near-infrared emissive fluorophores, and provides experimental evidence of previously unexplored radical species on TTD-based small-molecule fluorophores.
Article
Nanoscience & Nanotechnology
Arkaprava Banerjee, Supratik Kar, Souvik Pore, Kunal Roy
Summary: The RASAR approach based on read-across structure-activity relationship is able to efficiently predict the cytotoxicity of TiO2-based multi-component nanoparticles and enhance the external prediction quality of QSAR models.
Article
Environmental Sciences
Siyun Yang, Supratik Kar
Summary: The Toxic Substances Control Act mandates the EPA to document chemicals entering the US. In this study, in silico methods like QSAR and read-across were used to prioritize testing for chemicals lacking ecotoxicity data. The researchers curated acute LC50 toxicity data for three Tilapia species and developed predictive models to understand toxicological mode of action and predict aquatic toxicity of untested chemicals.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Toxicology
Supratik Kar, Jerzy Leszczynski
Summary: There are various ways in which chemicals interact with biological systems, and the response of chemical mixtures can be predicted using concentration or dose addition. However, this only holds true when there is no interaction between the chemicals. Experimental models are time-consuming and costly, which highlights the importance of computational approaches in filling data gaps and assessing risks.
CURRENT OPINION IN TOXICOLOGY
(2022)
