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A study on indolo[3,2,1-]carbazole donor-based dye-sensitized solar cells and effects from addition of auxiliary donors.
Phys Chem Chem Phys
January 2025
Department of Physics, Assam University, Silchar-788011, India.
Density functional theory has been employed to study indolo[3,2,1-]carbazole donor-based dyes, incorporating one and two units of 2,4-dimethoxybenzene auxiliary donors. Electrostatic potential analysis highlights the dye with one auxiliary donor (D2) as having the highest charge-donating capability. Structural analysis shows that auxiliary donors enhance planarity, reduce steric hindrance, and improve π-conjugation.
View Article and Find Full Text PDFDynamic electroosmotic flow and solute dispersion through a nanochannel filled with an electrolyte surrounded by a layer of a dielectric and immiscible liquid.
Soft Matter
January 2025
Department of Mathematics, National Institute of Technology Durgapur, Durgapur-713209, India.
The present article deals with the modulation of oscillatory electroosmotic flow (EOF) and solute dispersion across a nanochannel filled with an electrolyte solution surrounded by a layer of a dielectric liquid. The dielectric permittivity of the liquid layer adjacent to supporting rigid walls is taken to be lower than that of the electrolyte solution. Besides, the aforesaid liquid layer may bear additional mobile charges, , free lipid molecules, charged surfactant molecules , which in turn lead to a nonzero charge along the liquid-liquid interface.
View Article and Find Full Text PDFQuantifying Magnetic Anisotropy of Series of Five-Coordinate Co Ions: Experimental and Theoretical Insights.
Adv Sci (Weinh)
January 2025
Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, Maharashtra, 400076, India.
Stabilizing large easy-axis type magnetic anisotropy in molecular complexes is a challenging task, yet it is crucial for the development of information storage devices and applications in molecular spintronics. Achieving this requires a deep understanding of electronic structure and the relationships between structure and properties to develop magneto-structural correlations that are currently unexplored in the literature. Herein, a series of five-coordinate distorted square pyramidal Co complexes [Co(L)(X)].
View Article and Find Full Text PDFA generalizable methodology for predicting retention time of small molecule pharmaceutical compounds across reversed-phase HPLC columns.
J Chromatogr A
December 2024
Synthetic Molecule Pharmaceutical Science, gRED, Genentech, Inc., 1 DNA Way, South San Francisco, CA, 94080, United States. Electronic address:
Quantitative structure retention relation (QSRR) is an active field of research, primarily focused on predicting chromatography retention time (Rt) based on molecular structures of an input analyte on a single or limited number of reversed-phase HPLC (RP-HPLC) columns. However, in the pharmaceutical chemistry manufacturing and controls (CMC) settings, single-column QSRR models are often insufficient. It is important to translate retention time across different HPLC methods, specifically different stationary phases (SP) and mobile phases (MP), to guide the HPLC method development, and to bridge organic impurity profiles across different development phases and laboratories.
View Article and Find Full Text PDFTowards a better understanding of sorption of persistent and mobile contaminants to activated carbon: Applying data analysis techniques with experimental datasets of limited size.
Water Res
December 2024
Department of Technical Biogeochemistry, Helmholtz Centre for Environmental Research - UFZ, Leipzig 04318, Germany. Electronic address:
The complex sorption mechanisms of carbon adsorbents for the diverse group of persistent, mobile, and potentially toxic contaminants (PMs or PMTs) present significant challenges in understanding and predicting adsorption behavior. While the development of quantitative predictive tools for adsorbent design often relies on extensive training data, there is a notable lack of experimental sorption data for PMs accompanied by detailed sorbent characterization. Rather than focusing on predictive tool development, this study aims to elucidate the underlying mechanisms of sorption by applying data analysis methods to a high-quality dataset.
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