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Ultrafast Charge Carrier Dynamics in Vanadium Dioxide, VO: Nonequilibrium Contributions to the Photoinduced Phase Transitions.
J Phys Chem Lett
January 2025
Department of Mechanical and Aerospace Engineering, University of Virginia, Charlottesville, Virginia 22904, United States.
Vanadium oxide (VO) is an exotic phase-change material with diverse applications ranging from thermochromic smart windows to thermal sensors, neuromorphic computing, and tunable metasurfaces. Nonetheless, the mechanism responsible for its metal-insulator phase transition remains a subject of vigorous debate. Here, we investigate the ultrafast dynamics of the photoinduced phase transition in VO under low perturbation conditions.
View Article and Find Full Text PDFDecoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution.
J Chem Phys
January 2025
Science Institute and Faculty of Physical Sciences, University of Iceland, Reykjavík, Iceland.
Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a condensed phase is essential to predict the outcome and improve the efficiency of photoinduced molecular processes. Here, the vibrational decoherence and energy relaxation of a binuclear complex, [Pt2(P2O5H2)4]4- (PtPOP), upon electronic excitation in liquid water and acetonitrile are investigated through direct adiabatic dynamics simulations. A quantum mechanics/molecular mechanics (QM/MM) scheme is used where the excited state of the complex is modeled with orbital-optimized density functional calculations while solvent molecules are described using potential energy functions.
View Article and Find Full Text PDFTale of Three Dithienylethenes: Following the Photocycloreversion with Ultrafast Spectroscopy and Quantum Dynamics Simulations.
J Phys Chem B
January 2025
Institute of Physics, Lodz University of Technology, ul. Wólczańska 217/221, 93-590 Łódź, Poland.
Photocycloreversion reactions of three diarylethene derivatives whose structures differ only in the placement of two sulfur atoms in the cyclopentene rings are investigated. Despite the minuscule differences between the molecules, both the yields and times of the photoreactions vary considerably. Using UV-vis and infrared femtosecond spectroscopy and quantum chemical dynamics simulations, we elucidate the relationships among the quantum yield, electronic and vibrational relaxation time, and structural properties of the dithienylethene photoswitches.
View Article and Find Full Text PDFHDNLS: Hybrid Deep-Learning and Non-Linear Least Squares-Based Method for Fast Multi-Component T1ρ Mapping in the Knee Joint.
Bioengineering (Basel)
December 2024
Center of Biomedical Imaging, Department of Radiology, New York University Grossman School of Medicine, New York, NY 10016, USA.
Non-linear least squares (NLS) methods are commonly used for quantitative magnetic resonance imaging (MRI), especially for multi-exponential T1ρ mapping, which provides precise parameter estimation for different relaxation models in tissues, such as mono-exponential (ME), bi-exponential (BE), and stretched-exponential (SE) models. However, NLS may suffer from problems like sensitivity to initial guesses, slow convergence speed, and high computational cost. While deep learning (DL)-based T1ρ fitting methods offer faster alternatives, they often face challenges such as noise sensitivity and reliance on NLS-generated reference data for training.
View Article and Find Full Text PDFUltrafast Intersystem Crossing in Naturally Occurring Plant Pigments 5-Hydroxyflavones under Direct UV Excitation.
J Phys Chem Lett
January 2025
State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200241, China.
Flavonoids, a group of natural pigments, have attracted notable attention for their intrinsic fluorescent bioactive properties and potential therapeutic implications. Recent studies have suggested that the photoexcitation of specific flavonoids can also lead to the formation of triplet states, thereby potentially enhancing their applications in photoactivated antioxidant mechanisms. However, the crucial mechanism details about triplet state formation are still poorly understood.
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