Article
Environmental Sciences
Pathan Mohsin Khan, Anna Lombardo, Emilio Benfenati, Kunal Roy
Summary: This study proposed QSPR models for predicting the hydrolysis half-life of organic chemicals under different pH and temperature conditions. The models found that specific functional groups and atom pairs in the molecules can affect the hydrolysis half-life, with aliphatic ether and ether groups leading to shorter half-lives, while higher unsaturation and nitrogen content contribute to longer half-lives. Additionally, it was observed that branched and compact molecules have shorter half-lives compared to straight chain analogues.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2021)
Article
Engineering, Environmental
Ling Li, Jing Shi, Lishan Zhang, Kaifeng Zhao, Xiaoting Li, Wenming Zhang, Anders Hagfeldt, Sining Yun
Summary: This study presents a unique rhombic dodecahedron N-doped porous carbon framework loaded with 0.66 wt% Fe as a tri-element catalyst for solar cell counter electrodes, exhibiting excellent catalytic activity mainly attributed to high ionic interaction between metal and nonmetal as well as the mesoporous structure. Solar cells constructed with this tri-element metal-nonmetal nanohybrid catalyst achieve an impressive power conversion efficiency of 8.06%, surpassing Pt-based devices, marking the highest efficiency reported for single Fe atom catalyst-based photovoltaics and providing a new avenue for exploration of earth-abundant and efficient CE materials in photovoltaics.
CHEMICAL ENGINEERING JOURNAL
(2021)
Review
Energy & Fuels
Neeraj Tomar, Geeta Rani, Vijaypal Singh Dhaka, Praveen K. Surolia
Summary: Photovoltaic technology is attracting researchers for its potential to generate electricity directly from sunlight. Among various photovoltaic devices, dye-sensitized solar cells are preferred due to their low-cost fabrication and versatility in materials. However, identifying suitable materials for efficient solar cell fabrication through laboratory experiments is time-consuming and costly. Researchers have started using machine learning techniques to predict the efficiency and design of solar cells. This paper presents a comprehensive review of the machine learning techniques and input data types used for predicting solar cell efficiency and design. It offers essential insights into selecting optimal parameters for material selection without the need for laboratory experiments, providing a time and cost-saving solution. The importance of experimental data for extracting useful insights for solar cell fabrication is emphasized.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
B. Arjun Kumar, G. Ramalingam, Salah Addin Burhan Al Omari, Nanda Kumar Reddy Nallabala, P. Sakthivel, Saifudeen Kabeer, Sambasivam Sangaraju
Summary: In this study, a nanocomposite was synthesized as an effective counter electrode for dye-sensitized solar cells. Mn2O3 nanorods were synthesized using the hydrothermal method and merged with reduced graphene oxide to prepare the nanocomposite. The synthesized nanocomposites showed crystalline nature and were characterized using various techniques. The nanocomposites exhibited high photoconversion efficiency and lower charge transfer resistance in DSSC devices.
Article
Chemistry, Applied
Aurelie Monie, Sophie Franceschi, Stephane Balayssac, Myriam Malet-Martino, Mathieu Delample, Emile Perez, Jean-Christophe Garrigues
Summary: Commercial oleogelators containing monoglycerides (MGs) are complex mixtures with gelling properties affected by the oil used and concentration. A chemometric approach was developed to identify key parameters in the gelling process. Results showed that specific isomers and unsaturated/saturated fatty acid ratios have different effects on G' at low and high oleogelator concentrations.
Article
Chemistry, Applied
You Liu, Fang Liu, Jungan Wang, Hongyan Huang, Suhao Yan, Song Gao, Lin Wang, Wei Huang, Tianshi Qin
Summary: The novel HTM based on Spiro-PT successfully increased the photovoltage of WBPV to over 1.41 V, leading to a champion PCE of 7.36%. The high Voc of the MAPbBr(3)/Spiro-PT device resulted in a high response speed and dynamic contrast, making it a promising pathway for stand-alone smart window technology in future energy-saving buildings.
Article
Chemistry, Physical
Sylwia Zimosz, Aneta Slodek, Pawel Gnida, Adam Glinka, Marcin Ziolek, Dawid Zych, Agnieszka Katarzyna, Marharyta Vasylieva, Ewa Schab-Balcerzak
Summary: This study synthesized two compounds with an N-octyl phenothia-zine core substituted at C(7) position via a triple bond with imidazole-containing butyl or dodecyl chains. Photophysical and electrochemical studies were conducted to investigate their potential application in dye-sensitized solar cells. The synthesized dyes exhibited similar absorption profiles and high light-harvesting efficiency. Electrochemical measurements revealed their ability for electron injection and regeneration. DSSCs sensitized with the phenothiazine derivatives showed improved device performance, regardless of TiO2 thickness or electrolyte type.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Organic
Marvin Stephan, Birgit Stute, Eric Lieres, Thomas J. J. Mueller
Summary: A consecutive three-component Heck-Knoevenagel synthesis of phenothiazinyl merocyanines was developed, resulting in the synthesis of nine red orange dyes. The electronic properties of these dyes were investigated, and their performances in dye-sensitized solar cells were promising with relative efficiencies of up to 93% compared to the standard ruthenium dye N3.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Physics, Condensed Matter
Ahmedraza Mavazzan, Ravindra R. Kamble, Avinash Mendhe, Babasaheb R. Sankapal, Praveen K. Bayannavar, Suresh F. Madar, Tukaram Metre, K. M. Mussuvir Pasha, Barnabas Kodasi, Vishwa B. Nadoni
Summary: In this study, novel metal-free organic dyes were developed and integrated onto CdS nanowires to improve the light absorption and energy harvesting efficiency in dye-sensitized solar cells. The sensitizing ability of the engineered materials was assessed through density functional theory simulations and optical/electrochemical investigations. Improved energy band alignment between the dyes and CdS nanowires was found to greatly enhance the performance of the solar cells.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
B. C. Ferreira, R. Suresh Babu, L. R. B. da Conceicao, H. O. da Cunha, D. M. Sampaio, L. M. Samyn, A. L. F. de Barros
Summary: In this study, natural dyes extracted from the petals of Lantana repens and Solidago canadensis flowers were used to construct dye-sensitized solar cells (DSSCs). The optical, morphological, and surface properties of the extracted dyes were analyzed. The results showed that natural dyes as photosensitizers have certain effects and can potentially be used in large-scale production.
Article
Chemistry, Multidisciplinary
A. Kumar, P. Kumar
Summary: The study utilized SMILES notation and the Monte Carlo algorithm of CORAL software to construct QSPR models for analyzing the power conversion efficiency of phenothiazine derivatives. A hybrid descriptor and the index of ideality of correlation were employed to build reliable and robust models, with the QSPR model from split 4 being considered as the leading model. Various statistical benchmarks were computed for the lead model, showing its robustness and reliability.
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
(2021)
Article
Chemistry, Physical
Aleksandra Bartkowiak, Oleksandr Korolevych, Gian Luca Chiarello, Malgorzata Makowska-Janusik, Maciej Zalas
Summary: Studies on TiO2 nanomaterials with different Zr4+ ion contents reveal that inserting Zr4+ ions into the TiO2 structure can inhibit crystal growth and prevent phase transformation, positively impacting the performance of dye-sensitized solar cells. The overall photoconversion efficiency enhancement by introducing 3.7% Zr4+ ions into the TiO2 lattice has been confirmed through experimental results.
Article
Chemistry, Applied
Gauravi Yashwantrao, Satyajit Saha
Summary: The incessant escalation of global energy consumption has led to a depletion of fossil fuel reserves. As a result, researchers have turned to solar energy as an unlimited source of energy. In particular, dye-sensitized solar cells (DSSC) have gained attention for their low-cost photovoltaic energy conversion and potential to meet global energy demand. This review article aims to provide an overview of the use of quinoxaline-based sensitizers in organic DSSCs and explore design strategies utilizing other electron-deficient heterocyclic scaffolds.
Article
Energy & Fuels
Claudia Buerhop, Tobias Pickel, Oleksandr Stroyuk, Jens Hauch, Ian Marius Peters
Summary: Polymer components, especially backsheets and EVA encapsulants, play a crucial role in the degradation of commercial silicon PV modules. This study demonstrates that differences in EVA encapsulant composition, particularly the presence of additives, have a decisive impact on the degradation processes. A lab/field study using spectral, imaging, and electrical characterization techniques revealed that PV modules with the same backsheets but different encapsulant components exhibit different degradation signs. This research provides insights into the complex influence of polymer components on the lifetime and performance of silicon PV modules.
ENERGY SCIENCE & ENGINEERING
(2023)
Article
Chemistry, Organic
Avisikta Sinha, Mangalampalli Ravikanth
Summary: Novel nonaromatic stable phenothiazine-embedded porphyrinoids were successfully synthesized, exhibiting distinct absorption bands in the visible-near-infrared region and electron-rich nature, with a twisted conformation in the macrocycle as observed in the crystal structure.
Article
Environmental Sciences
May Britt Rian, Kristine Vike-Jonas, Susana Villa Gonzalez, Tomasz Maciej Ciesielski, Vishwesh Venkatraman, Ulf Lindstrom, Bjorn Munro Jenssen, Alexandros G. Asimakopoulos
ENVIRONMENT INTERNATIONAL
(2020)
Article
Biochemistry & Molecular Biology
Amsalu Efrem Yemene, Vishwesh Venkatraman, David Moe Almenningen, Bard Helge Hoff, Odd Reidar Gautun
Article
Chemistry, Medicinal
Vishwesh Venkatraman
Summary: Dye aggregation is crucial in determining the photovoltaic performance of dye sensitized solar cells. Molecular fingerprint-based methods are shown to efficiently discriminate between H- and J-aggregating dyes, achieving close to 80% classification accuracies. The prediction tools have been packaged as an R package for interested researchers.
MOLECULAR INFORMATICS
(2022)
Article
Chemistry, Applied
David Moe Almenningen, Henrik Erring Hansen, Martin Furru Vold, Audun Formo Buene, Vishwesh Venkatraman, Svein Sunde, Bard Helge Hoff, Odd Reidar Gautun
Summary: In this study, the effect of pi-spacers on dye performance in DSSCs was investigated by synthesizing five novel phenothiazine dyes with varying numbers of thiophenes in the pi-spacer. The light absorption properties of the dye were significantly improved when the number of thiophenes was two or more. However, incorporating larger oligothiophenes proved to be detrimental to DSSC performance, with the reference dye without a pi-spacer demonstrating the best overall performance.
Article
Biochemical Research Methods
Kristine Vike-Jonas, Susana Villa Gonzalez, Ase-Karen Mortensen, Tomasz Maciej Ciesielski, Julia Farkas, Vishwesh Venkatraman, Mikhail V. Pastukhov, Bjorn Munro Jenssen, Alexandros G. Asimakopoulos
Summary: A rapid hybrid solid phase extraction protocol was developed for the determination of thyroid hormones in blood plasma samples from Glaucous gulls and Baikal seals, showing good analysis stability and sensitivity.
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
(2021)
Article
Biotechnology & Applied Microbiology
Kanhaiya Kumar, Vishwesh Venkatraman, Per Bruheim
Summary: This study provides new insights into how central metabolism adapts to different cultivation conditions and growth rates in Saccharomyces cerevisiae. Amino acids are the predominant class of metabolites, while PPP metabolites show the largest variation. Metabolite pools tend to increase with higher growth rates, with exceptions for nitrogen and phosphate limited conditions.
MICROBIAL CELL FACTORIES
(2021)
Article
Materials Science, Multidisciplinary
Vishwesh Venkatraman
Summary: The study demonstrated the successful prediction of experimental band gaps using a rule-based ensemble Cubist model with descriptors derived from elemental compositions, showing rapid and accurate predictive capabilities. The model exhibited good generalizability, low errors, and better prediction performance compared to most density functionals specifically designed for band gap determination. Additionally, the inclusion of a distance-based model domain applicability metric improved the assessment of model predictions, enhancing prospective screening performance.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Dentistry, Oral Surgery & Medicine
Torunn Borsting, Vishwesh Venkatraman, Tone Natland Fagerhaug, Marit Slattelid Skeie, Signe Nilssen Stafne, Astrid Jullumstro Feuerherm, Abhijit Sen
Summary: In this exploratory study, only macrophage colony-stimulating factor 1 (CSF1) in saliva was found to be positively associated with the presence of caries among children. Larger studies are needed to validate these findings and assess their clinical significance in caries risk management and early diagnosis.
ACTA ODONTOLOGICA SCANDINAVICA
(2022)
Article
Chemistry, Multidisciplinary
Vishwesh Venkatraman
Summary: This article examines the efficacy of fingerprint-based machine learning models for a large number of ADMET-related properties. For most properties, fingerprint-based random forest models show comparable or better performance than traditional 2D/3D molecular descriptors.
JOURNAL OF CHEMINFORMATICS
(2021)
Article
Environmental Sciences
Gabriela Castro, Amarein J. Fourie, Danica Marlin, Vishwesh Venkatraman, Susana Gonzalez, Alexandros G. Asimakopoulos
Summary: This study assessed the occurrence of bisphenols and benzophenone UV filters in wild brown mussels collected from the coast of Algoa Bay, South Africa. The results showed that these contaminants were present in the mussels, with bisphenol AP (BPAP) having the highest concentration and benzophenone-1 (BzP-1) and benzophenone-3 (BzP-3) also present at relatively high concentrations. Human exposure was evaluated through mussel consumption.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Pharmacology & Pharmacy
Vishwesh Venkatraman, Thomas H. Colligan, George T. Lesica, Daniel R. Olson, Jeremiah Gaiser, Conner J. Copeland, Travis J. Wheeler, Amitava Roy
Summary: The SARS-CoV2 pandemic emphasizes the importance of efficient drug identification methods. Virtual screening methods have the potential to evaluate billions of candidate molecules, expanding the search space and speeding up discovery. This article describes a new screening pipeline called drugsniffer, capable of rapidly exploring drug candidates from a library of billions of molecules.
FRONTIERS IN PHARMACOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Vishwesh Venkatraman, Patricia Almeida Carvalho
Summary: This article explores the prediction of space groups using machine learning and deep learning methods based on known experimental and theoretical databases. The study finds that data-abundant repositories do not necessarily provide the best models and that balanced class distributions are crucial for improving model performance. Experimental validation confirms the predictive value of different databases.
Article
Chemistry, Multidisciplinary
Vishwesh Venkatraman
Summary: Developing new drugs for disease treatment is challenging and requires multidisciplinary efforts, time, and resources. Machine learning approaches, specifically FP-MAP, are being used to improve the discovery of potential drugs and lead compounds. This study introduces a comprehensive atlas of fingerprint-based prediction models that cover a wide range of activities, including neglected tropical diseases and targets involved in diseases like Alzheimer's.
FRONTIERS IN CHEMISTRY
(2023)
Article
Materials Science, Composites
Ritu Chaudhari, Vishwesh Venkatraman, Chhaya Ravi Kant
Summary: This study proposes a BiI3-polystyrene composite with good X-ray induced photocurrent response for medical diagnosis. The composite with a 50:50 wt % ratio of BiI3 filler shows an improved linear photo-response. A linear regression model is also developed to predict the photocurrent trend, taking into consideration factors such as constituent ratios, electrode distance, and bias voltage. The experimental validation shows a good correlation and the model has potential for developing portable X-ray detection devices.
COMPOSITES COMMUNICATIONS
(2023)
Article
Environmental Sciences
Shazia N. Aslam, Marco Skibnes Venzi, Vishwesh Venkatraman, Oyvind Mikkelsen
SCIENCE OF THE TOTAL ENVIRONMENT
(2020)
Article
Chemistry, Applied
Leping Chen, Yanfen Wang, Tingyu Shi, Tiantian Ma, Yang Li, Huayu Qiu, Shouchun Yin, Meier Gu
Summary: This study successfully overcame the limitations of the heavy atom effect by introducing iodine atoms and innovatively enhancing the structure while weakening stacking behavior, achieving high efficiency and precision in photodynamic therapy and photothermal therapy.
Article
Chemistry, Applied
Bingpeng Guo, Honghan Sa, Peng Zhang, Guiwen Hao, Mengyu Li, Qingqing Jiang, Baoying Li, Wei Shu, Changxiang Shao
Summary: The design of ratiometric fluorescence probes with large Stokes shift is of great significance in detecting and imaging target substances in complex organisms. In this study, a novel fluorophore with a large Stokes shift was easily obtained, and a fluorescence probe based on it demonstrated rapid response, high selectivity, and sensitivity towards peroxynitrite. The probe also showed excellent biocompatibility and remarkable mitochondrial targeting ability, making it suitable for proportional imaging of peroxynitrite in living cells and zebrafish.
Review
Chemistry, Applied
Haidong Huang, Xiaohui Wang, Xinyang Li, Yichen Li, Guojin Liu, Lan Zhou, Jianzhong Shao
Summary: This article introduces the application of responsive photonic crystals in anti-counterfeiting technology, with a focus on the preparation principle, classification, and preparation methods.
Article
Chemistry, Applied
Yunpeng Wang, Tao Zhao, Xiaoye Bi, Chencheng Lv
Summary: In this study, three novel carbene dyes were designed to achieve environmentally friendly dyeing processes. The dyes formed covalent bonds with fibers and exhibited good dyeing performance and high color fastness. These findings highlight the potential of the novel carbene dyes in promoting green production in the textile industry.
Review
Chemistry, Applied
Yizhe Yan, Xiaopei Zhu, Jia-Xin Cao, Yuan He, Shaoqing Li, Jian-Yong Wang
Summary: In this paper, 1,3,5-triazine dyes were successfully synthesized and their photophysical properties were studied. Two probes were selected for further investigation, showing promising applications in various fields.
Article
Chemistry, Applied
Xin Hu, Tongsheng Huang, Lihua Chen, Weifeng Zhu, Fengjie Deng, Xiancai Li, Jianwen Tian, Meiying Liu, Xiaoyong Zhang, Yen Wei
Summary: This study presents the synthesis of fluorescent cyclomatrix polyphosphazene spheres with aggregation-induced emission (AIE) feature and biodegradable potential for controlled drug delivery. The resulting micelles exhibit high water dispersibility, desirable fluorescence performance, and high drug loading capacity. They can effectively release the encapsulated drug in physiological solution and show excellent biological imaging ability and cytotoxicity against cancer cells.
Article
Chemistry, Applied
Yanzhu Liu, Yanghui Lei, Dongyan Li, Guangkui Li, Dongping Li, Yongxiu Li
Summary: In this study, luminescent lanthanide nanoparticles were synthesized as a dual emission turn-off probe for detecting 2,6-pyridinedicarboxylic acid (DPA) in water. The nanoparticles showed good dispersion and water stability, and achieved low detection limits for DPA. They also exhibited high recoveries in various samples.
Article
Chemistry, Applied
Jung Jae Do, Jong Ryeol Kwon, Donghan Kim, Jae Woong Jung
Summary: This study presents a defect passivation approach using coumarin dye as a multi-functional passivating agent of perovskite films to boost power conversion efficiency and operating stability of PSCs. The incorporation of coumarin dye improves the film morphology, enhances carrier extraction/transport, and suppresses trap-assisted recombination in the perovskite films. The optimized device demonstrates impressive reliability and practical applicability, maintaining over 90% of its initial PCE after being exposed to continuous indoor lighting irradiation for 2000 hours.
Article
Chemistry, Applied
Gang Wang, Yu-Chang Wang, Jing Lu, Wen-Fu Yan, Juan Jin, Yuan-Peng Wang, Jia-Jia Zhang, Hui-Jie Zhang, Hao Dong, Xi-Guang Liu
Summary: A new Ni(II) compound with good solid-state fluorescence performance and stability was synthesized, and it showed outstanding detection properties for various substances in aqueous solutions. This compound has the potential to be a multifunctional sensor.
Article
Chemistry, Applied
Luyao Wei, Shenglong Shang, Yu Zheng, Jie Liu, Ping Zhu
Summary: This study developed a facile method to create high saturation and durable structural colors on cotton fabrics. The colors are regulated by adjusting the size of magnetic particles and can be conveniently printed on fabrics using photo masks on transparent films.
Article
Chemistry, Applied
Zhao Jiang, Qing Zhang, Zhaoyu Kong, Ruijie Qiao, Zichuan Liu, Linzhou Song, Senqiang Zhu, Rui Liu, Hongjun Zhu
Summary: Three heteroleptic Ir(III) complexes with different electron-donating aryl groups were synthesized and their optical properties were investigated. It was found that all three complexes exhibited aggregation-induced phosphorescence emission (AIPE) behaviors, and the relationship between the size of organic ligands and AIPE behaviors was characterized. Ir-PhCz showed the best imaging of latent fingerprints due to its green light emission and high quantum yield.
Article
Chemistry, Applied
Zhijun Ruan, Chunxia Fan, Xuanrong Wang, Dong Shao, Xiaodong Yang, Wentao He, Tao Xu, Junqi Lin, Zhengfang Tian
Summary: A novel thioketal-based probe has been designed for rapid and accurate detection of mercury (II) ions, showing different fluorescence characteristics in various states. The probe exhibits excellent selectivity and specificity, making it suitable for Hg2+ detection in water solutions.
Article
Chemistry, Applied
Jianjun Huang, Xuan Zhao, Daniel Escudero, Luc Van Meervelt, Dongbin Zheng, Yuyu Fang, Wim Dehaen
Summary: A series of BOAHY compounds were successfully synthesized and showed versatile applications as a platform for designing novel fluorescent probes, especially in selective recognition.
Article
Chemistry, Applied
Roman V. Larkovich, Victoria E. Shambalova, Savva A. Ponomarev, Alexander S. Aldoshin, Boris N. Tarasevich, Konstantin A. Lyssenko, Valentine G. Nenajdenko
Summary: An efficient synthetic protocol for the preparation of novel 1,7-difluorinated BODIPYs was elaborated. Their photophysical properties were studied and the effect of 2,6-substituents was evaluated using DFT calculations.
Article
Chemistry, Applied
Haneul Kim, Byungjin Koo
Summary: In this study, a lithium ion sensing methodology based on fluorinated naphthalene compounds using 19F NMR and UV-vis spectroscopy is reported. The binding of lithium ions to the compounds is confirmed by changes in chemical shifts and peak broadening. Additionally, the effect of different crown ether ring sizes on the binding ability is observed. This study provides a new method for lithium ion sensing using spectroscopy.
