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Nanoparticles-Based Optical Chemosensors for Lead Acetate Sensing in Water: ZnO, ZnCeO, and ZnNdO.
J Fluoresc
January 2025
Materials Science Lab (1), Physics Department, Faculty of Science, Cairo University, Giza, Egypt.
This study reports the synthesis, characterization, and optical properties of ZnO, ZnCeO, and ZnNdO nanoparticles and their interactions with lead acetate solutions. X-ray diffraction (XRD) confirmed that the nanoparticles were synthesized in a single-phase hexagonal structure, with crystallite sizes of 12.48 nm, 50.
View Article and Find Full Text PDFUnderstanding Anionic Hyperporphyrins: TDDFT Calculations on Peripherally Deprotonated -Tetrakis(4-hydroxyphenyl)porphyrin.
J Phys Chem A
January 2025
Department of Chemistry, UiT─The Arctic University of Norway, N-9037 Tromsø, Norway.
Presented herein is a DFT/TDDFT study of -tetrakis(4-hydroxyphenyl)porphyrin (H[THPP]) and its -deprotonated tetraanionic form; the latter was modeled as both a free tetraanion and with various counterions. Based on our calculations, the experimentally observed hyperporphyrin spectra are attributed to an admixture of phenol/phenoxide character into the a-type HOMO of tetraphenylporphyrin. The admixture results in an elevation of the orbital energy of the HOMO in relation to other frontier orbitals, which accounts for the observed spectral redshifts.
View Article and Find Full Text PDFThe surface termination of a Fe (III) spin crossover molecular salt.
J Phys Condens Matter
January 2025
Department of Physics and Astronomy, University of Nebraska, 855 North 16th Street, Lincoln , 68588-0299, UNITED STATES.
From a comparison of the known molecular stoichiometry and X-ray photoemission spectroscopy (XPS), it is evident that the Fe(III) spin crossover salt [Fe(qsal)2Ni(dmit)2], where qsal = N(8quinolyl)salicylaldimine, and dmit2- = 1,3-dithiol-2-thione-4,5-dithiolato has a preferential surface termination with the Ni(dmit)2 moiety. This preferential surface termination leads to a significant surface to bulk core level shift for the Ni 2p X-ray photoemission core level, not seen in the corresponding Fe 2p core level spectra. A similar surface to bulk core level shift is seen in Pd 3d in the related [Fe(qsal)2]2Pd(dmit)2, ], where qsal = N(8quinolyl)salicylaldimine, and dmit2- = 1,3-dithiol-2-thione-4,5-dithiolato.
View Article and Find Full Text PDFCharacterization of Biological Absorption Spectra Spanning the Visible to the Short-Wave Infrared.
J Vis Exp
January 2025
Department of Biomedical Engineering, Washington University in St. Louis; Department of Obstetrics & Gynecology, Washington University in St. Louis;
For noninvasive light-based physiological monitoring, optimal wavelengths of individual tissue components can be identified using absorption spectroscopy. However, because of the lack of sensitivity of hardware at longer wavelengths, absorption spectroscopy has typically been applied for wavelengths in the visible (VIS) and near-infrared (NIR) range from 400 to 1,000 nm. Hardware advancements in the short-wave infrared (SWIR) range have enabled investigators to explore wavelengths in the ~1,000 nm to 3,000 nm range in which fall characteristic absorption peaks for lipid, protein, and water.
View Article and Find Full Text PDFTime-resolved vibronic spectra with nuclear-electronic orbital time-dependent configuration interaction.
J Chem Phys
January 2025
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
Time-resolved spectroscopy is an important tool for probing photochemically induced nonequilibrium dynamics and energy transfer. Herein, a method is developed for the ab initio simulation of vibronic spectra and dynamical processes. This framework utilizes the recently developed nuclear-electronic orbital time-dependent configuration interaction (NEO-TDCI) approach, which treats all electrons and specified nuclei quantum mechanically on the same footing.
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