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The Q-Band Energetics and Relaxation of Chlorophylls and as Revealed by Visible-to-Near Infrared Time-Resolved Absorption Spectroscopy.
J Phys Chem Lett
January 2025
Key Laboratory of Advanced Light Conversion Materials and Biophotonics, School of Chemistry and Life Resources, Renmin University of China, Beijing 100872, P. R. China.
Chlorophyll (Chl) is the most abundant light-harvesting pigment of oxygenic photosynthetic organisms; however, the Q-band energetics and relaxation dynamics remain unclear. In this work, we have applied femtosecond time-resolved (-TA) absorption spectroscopy in 430-1,700 nm to Chls and in diluted pyridine solutions under selective optical excitation within their Q-bands. The results revealed distinct near-infrared absorption features of the B ← Q and B ← Q transitions in 930-1,700 nm, which together with the steady-state absorption in 400-700 nm unveiled the Q-state energy that lies 1,000 ± 400 and 600 ± 400 cm above the Q-state for Chls and , respectively.
View Article and Find Full Text PDFUltrafast Laser-Induced Spin Dynamics in All-Semiconductor Ferromagnetic CrSBr-Phosphorene Heterostructures.
J Phys Chem Lett
January 2025
School of Physics, State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu 611731, China.
Ultrashort laser pulses are extensively used for efficient manipulation of interfacial spin injection in two-dimensional van der Waals (vdW) heterostructures. However, physical processes accompanying the photoinduced spin transfer dynamics on the all-semiconductor ferromagnetic vdW heterostructure remain largely unexplored. Here, we present a computational investigation of the femtosecond laser pulse induced purely electron-mediated spin transfer dynamics at a time scale of less than 50 fs in a vdW heterostructure.
View Article and Find Full Text PDFHindered Sedimentation of Tungsten Carbide Particles in a Hydroxyl-Terminated Polybutadiene-Based Polymer-Bonded Explosive Energetic Composite System.
J Phys Chem B
January 2025
School of Environment and Safety Engineering, North University of China, Taiyuan, Shanxi 030051, PR China.
Energetic composite systems with uniform particle distributions are of considerable interest, but sedimentation is a persisting challenge. Tungsten carbide (WC, density: 15.36 g/cm) particles are promising cemented carbide particles owing to their desirable properties.
View Article and Find Full Text PDFResonant Auger Decay in Benzene.
J Phys Chem A
January 2025
Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States.
We present ab initio calculations of the resonant Auger spectrum of benzene. In the resonant process, Auger decay ensues following the excitation of a core-level electron to a virtual orbital. Hence, resonant Auger decay gives rise to higher-energy Auger electrons compared to nonresonant decay.
View Article and Find Full Text PDFImproved Description of Environment and Vibronic Effects with Electrostatically Embedded ML Potentials.
J Phys Chem Lett
January 2025
Departament de Farmàcia i Tecnologia Farmacèutica, i Fisicoquímica, Facultat de Farmàcia i Ciències de l'Alimentació, Universitat de Barcelona (UB), 08028 Barcelona, Spain.
Incorporation of environment and vibronic effects in simulations of optical spectra and excited state dynamics is commonly done by combining molecular dynamics with excited state calculations, which allows to estimate the spectral density describing the frequency-dependent system-bath coupling strength. The need for efficient sampling, however, usually leads to the adoption of classical force fields despite well-known inaccuracies due to the mismatch with the excited state method. Here, we present a multiscale strategy that overcomes this limitation by combining EMLE simulations based on electrostatically embedded ML potentials with the QM/MMPol polarizable embedding model to compute the excited states and spectral density of 3-methyl-indole, the chromophoric moiety of tryptophan that mediates a variety of important biological functions, in the gas phase, in water solution, and in the human serum albumin protein.
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