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The ability to tune the optoelectronic properties of quantum dots (QDs) makes them ideally suited for the use as fluorescence sensing probes. The vast structural diversity in terms of the composition and size of QDs can make designing a QD for a specific sensing application a challenging process. Quantum chemical calculations have the potential to aid this process through the characterization of the properties of QDs, leading to their design. This is explored in the context of QDs for the fluorescence sensing of dopamine based upon density functional theory and time-dependent density functional theory (TDDFT) calculations. The excited states of hydrogenated carbon, silicon, and germanium QDs are characterized through TDDFT calculations. Analysis of the molecular orbital diagrams for the isolated molecules and calculations of the excited states of the dopamine-functionalized quantum dots establish the possibility of a photoinduced electron-transfer process by determining the relative energies of the electronic states formed from a local excitation on the QD and the lowest QD → dopamine electron-transfer state. The results suggest that the SiH and GeH QDs have the potential to act as fluorescent markers that could distinguish between the oxidized and reduced forms of dopamine, where the fluorescence would be quenched for the oxidized form. The work contributes to a better understanding of the optical and electronic behavior of QD-based sensors and illustrates how quantum chemical calculations can be used to inform the design of QDs for specific fluorescent sensing applications.
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9125561 | PMC |
http://dx.doi.org/10.1021/acs.jpca.2c00947 | DOI Listing |
J Chem Theory Comput
December 2024
Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, United States.
Noncovalent interactions (NCI) play a central role in numerous physical, chemical, and biological phenomena. An accurate description of NCI is the key to success for any theoretical study in such areas. Although quantum mechanics (QM) methods such as dispersion-corrected density functional theory are sufficiently accurate, their applications are practical only for <300 atoms and <100 ps of simulation time.
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December 2024
Polymers & Functional Materials Division, CSIR- Indian Institute of Chemical Technology, Hyderabad 500007, India.
Neurological disorders impact global health by affecting both central and peripheral nervous systems. Understanding the neurogenic processes, i.e.
View Article and Find Full Text PDFRev Sci Instrum
December 2024
Institute of Multidisciplinary Research for Advanced Materials (IMRAM), Tohoku University, Aoba-ku, Sendai, Miyagi 980-8577, Japan.
An objective soft x-ray flat-field spectrograph employing a laminar-type bilayer coated, varied-line-spacing, spherical grating was designed to improve the detection limit and sensitivity of soft x-ray flat-field spectrographs in a region of 250-550 eV. As a design criterion, spectral flux, SF, [Hatano et al., Appl.
View Article and Find Full Text PDFNano Lett
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School of Chemical Engineering, Sungkyunkwan University (SKKU), Suwon 16419, Republic of Korea.
Excessive reactive oxygen species (ROS) generated by ultraviolet (UV) irradiation significantly contribute to photoaging by increasing the level of matrix metalloproteinases (MMPs), accelerating collagen degradation. Commercial dermal fillers offer temporary wrinkle reduction via volume enhancement. In this study, we propose tilapia-derived collagen hydrogels embedded with ceria nanoparticles (Ce@Col gels) as long-lasting dermal fillers for UVB-induced photoaging.
View Article and Find Full Text PDFJ Colloid Interface Sci
December 2024
School of Chemical Engineering, The University of Adelaide, North Terrace, Adelaide, SA 5005, Australia. Electronic address:
Photocatalytic oxygen evolution reaction (OER) is pivotal for sustainable energy systems yet lacks high-performance catalysts capable of strong visible light absorption, robust charge dynamics, fast reaction kinetics, and high oxidation capability. Herein, we report the multiscale optimization of carbon nitride through the construction of porous curled carbon nitride nanosheets (CNA-B30) incorporating boron center/cyano group Lewis acid-base pairs (LABPs). The unique chemical and structural features of CNA-B30 extended the photoabsorption edges of π → π* and n → π* electronic transitions to 470 nm and 715 nm, respectively.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!