相关论文: Modeling Molecular J and H Aggregates using Multip…
Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
Terahertz molecular motions are often probed by high-frequency molecular oscillators in different types of non-linear vibrational spectroscopy. Recently developed two-dimensional terahertz-infrared-visible spectroscopy allows direct…
We propose an extension to the Davydov D$_2$ Ansatz in the dynamics study of the Holstein molecular crystal model with diagonal and off-diagonal exciton-phonon coupling using the Dirac-Frenkel time-dependent variational principle. The new…
Accurately resolving many-body satellite features in molecular core-level spectra requires theoretical approaches that capture electron correlation both efficiently and systematically. The recently developed time-dependent double…
The infrared absorption spectrum of the protonated water dimer (H5O2+) is simulated in full dimensionality (15D) in the spectral range 0-4000 cm-1. The calculations are performed using the Multiconfiguration Time-Dependent Hartree (MCTDH)…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
The adsorption of 1,4-benzenediamine (BDA) on the Au(111) surface and azobenzene on the Ag(111) surface is investigated using density functional theory (DFT) with a non-local density functional (vdW-DF) and a semi-local…
This paper presents a VO2-based metamaterial absorber optimized for ultra-broadband, polarization-insensitive performance in the terahertz (THz) frequency range. The absorber consists of a patterned VO2 metasurface, a low-loss MF2…
We study the effects of H2O on CO2 adsorption in an amine-appended variant of the metal-organic framework Mg2(dobpdc), which is known to exhibit chaining behavior that presents in a step-shaped adsorption isotherm. We first show how the…
We study the Doppler-broadened absorption of a weak monochromatic probe beam in a thermal rubidium vapour cell on the D lines. A detailed model of the susceptibility is developed which takes into account the absolute linestrengths of the…
We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential…
Based on the quantum kinetic equation for electrons, we theoretically study the quantum multi-photon non-linear absorption of a strong electromagnetic wave (EMW) in two-dimensional graphene. Two cases of the electron scattering mechanism…
Modeling linear absorption spectra of solvated chromophores is highly challenging as contributions are present both from coupling of the electronic states to nuclear vibrations and solute-solvent interactions. In systems where excited…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
The radiative/scattering properties of cyanobacterial aggregates are crucial for understanding microalgal cultivation. This study analyzed scattering matrix elements and cross-sections of cyanobacterial aggregates using the discrete dipole…
Spatial interferometry, based on the measurement of total absorbed power, can be used to determine the state of coherence of the electromagnetic field to which any energy-absorbing structure is sensitive. The measured coherence tensor can…
We demonstrate a technique for obtaining the density of atomic vapor, by doing a fit of the resonant absorption spectrum to a density-matrix model. In order to demonstrate the usefulness of the technique, we apply it to absorption in the…
We present a study of resonant vibrational coupling between adsorbates and an elastic substrate at low macroscopic coverages. In the first part of the paper we consider the situation when adsorbates form aggregates with high local coverage.…
We present new metrics to evaluate solid sorbent materials for Direct Air Capture (DAC). These new metrics provide a theoretical upper bound on CO2 captured per energy as well as a theoretical upper limit on the purity of the captured CO2.…
We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem. Phys. 160, 064113 (2024)), for employing machine-learning techniques to simulate the quantum dynamics…