An antiadiabatic approach is proposed to model how the refractive index of the surrounding medium affects optical spectra of molecular systems in condensed phases. The approach solves some of the issues affecting current implementations of continuum solvation models and more generally of effective models where a classical description is adopted for the molecular environment.
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http://dx.doi.org/10.1103/PhysRevLett.124.107401 | DOI Listing |
Nano Lett
January 2025
Department of Physics and Astronomy, University of California Riverside, Riverside, California 92521, United States.
Transition metal dichalcogenides (TMDs) with rhombohedral (3R) stacking order are excellent platforms to realize multiferroelectricity. In this work, we demonstrate the electrical switching of ferroelectric orders in bilayer, trilayer, and tetralayer 3R-MoS dual-gate devices by examining their reflection and photoluminescence (PL) responses under sweeping out-of-plane electric fields. We observe sharp shifts in excitonic spectra at different critical fields with pronounced hysteresis.
View Article and Find Full Text PDFSci Rep
January 2025
Laboratory for Radiophysical and Optical Methods of Environmental Research, National Research Tomsk State University, Tomsk, Russia, 634050.
Monitoring the parameters and behavior of plankton makes it possible to assess the state of the aquatic ecosystem and detect the beginning of an environmental disaster at an early stage. In this respect, the most informative method for the in situ plankton study is underwater digital holography. This method allows obtaining information on the size, shape, and location of plankton individuals, as well as performing their classification and biotesting according to their behavioral responses using a submersible holographic camera non-invasively, in real time, and in the automatic mode.
View Article and Find Full Text PDFLuminescence
January 2025
College of Science, Sichuan Agricultural University, Ya'an, Sichuan, China.
In this paper, a series of BaSrCaWO:x%Mn, y%La (x = 0.1, 0.5, 0.
View Article and Find Full Text PDFJ 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.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803, United States.
When dielectrics are hit with intense infrared (IR) laser pulses, transient metalization can occur. The initial attosecond dynamics behind this metallization are not entirely understood. Therefore, simulations are needed to understand this process and to help interpret experimental observations of it, such as with attosecond transient absorption (ATA).
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