相关论文: Probing Disorder in 2CzPN using Core and Valence S…
We present high resolution two-photon excitation microscopy studies combining two-photon fluorescence (TPF) and second harmonic generation (SHG) in order to probe orientational distributions of molecular ensembles at room temperature. A…
Multi-resonance thermally activated delayed fluorescence (MR-TADF) materials have garnered significant research interest owing to their remarkably narrow emission spectra with full width at half maximum (FWHM) below $40~\text{nm}$,…
We study quadrupole and monopole core polarization using harmonic oscillator wave functions but with different length parameters for the valence particle as compared to the core. We use perturbation theory with a delta interaction. The…
First principle theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, specially for heavy elements and/or…
Open-shell molecules rarely fluoresce, due to their typically faster non-radiative relaxation rates compared to closed-shell ones. Even rarer is the fluorescence from states that have two more unpaired electrons than the open-shell ground…
The key factors determining the emission bandwidth of thermally activated delayed fluorescence (TADF) are investi-gated by combining computational and experimental approaches. To achieve high internal quantum efficiencies (IQEs) in…
We report measurement of the valence-to-core (VTC) region of the K-shell x-ray emission spectra from several Zn and Fe inorganic compounds, and their critical comparison with several existing theoretical treatments. We find generally good…
The UV photochemistry of small heteroaromatic molecules serves as a testbed for understanding fundamental photoinduced transformations in moderately complex compounds, including isomerization, ring-opening, and molecular dissociation. Here,…
Almost all time-dependent density-functional theory (TDDFT) calculations of excited states make use of the adiabatic approximation, which implies a frequency-independent exchange-correlation kernel that limits applications to…
Magnetically doped topological insulators have been extensively studied over the past decade as a material platform to exhibit quantum anomalous Hall effect. Most material realizations are magnetically doped and despite material advances…
TADF emitter performance depends on both thermodynamic and kinetic factors. We analyze 747 experimentally known TADF molecules computationally to extract quantitative design guidelines. Using a validated xTB-based workflow, we examine how…
The development of analytic-gradient methodology for excited states within conventional time-dependent density-functional theory (TDDFT) would seem to offer a relatively inexpensive alternative to better established quantum-chemical…
Organic light emitting diodes (OLEDs) based on thermally activated delayed fluorescence (TADF) show increased efficiencies due to efficient upconversion of non-emissive triplet states to emissive singlets states via reverse intersystem…
Defect modes are investigated in a band gap of an electrically tunable one-dimensional photonic crystal infiltrated with a twisted-nematic liquid crystal (1D PC/TN). Their frequency shift and interference under applied voltage are studied…
To elucidate the mechanism by which THz radiation non-thermally affects living organisms, the lateral diffusion constants of lipid molecules in the cell membranes of HeLa cells were measured using fluorescence recovery after photobleaching…
We show that the density of states and the thermodynamic properties of a 2D d-wave superconductor in the vortex state with applied magnetic field $\bf H$ in the plane depend on the angle between $\bf H$ and the order parameter nodes. Within…
A vibrational wavepacket in SF$_6$, created by impulsive stimulated Raman scattering with a few-cycle infrared pulse, is mapped onto five sulfur core-excited states using table-top soft X-ray transient absorption spectroscopy between…
Density functional theory calculations have been carried out to investigate single-layer phosphorene functionalized with two kinds of organic molecules, i.e. an electrophilic molecule tetracyano-p-quinodimethane (TCNQ) as electron acceptor…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
Recently developed terahertz (THz) two-dimensional coherent spectroscopy (2DCS) is a powerful technique to obtain materials information in a fashion qualitatively different from other spectroscopies. Here, we utilized THz 2DCS to…