Related papers: Modeling Molecular J and H Aggregates using Multip…
Group velocity dispersion (GVD) in near-resonant hot atomic vapors is difficult to measure with standard pulse broadening or interferometric techniques, as absorption, pulse distortion and nonlinearities strongly affect the probe and reduce…
By using the wave function ansatz method, we study the energy eigenvalues and wave function for any arbitrary $m$-state in two-dimensional Schr\"{o}dinger wave equation with various power interaction potentials in constant magnetic and…
We investigate the characteristic effects of nuclear motion on attosecond transient absorption spectra in molecules by calculating the spectrum for different model systems. Two models of the hydrogen molecular ion are considered: one where…
We present a size-invariant (i.e., $N^0$) scaling algorithm for simulating fluorescence spectroscopy in large molecular aggregates. We combine the dyadic adaptive hierarchy of pure states (DadHOPS) equation-of-motion with an operator…
We present first-principles calculations of the dI/dV characteristics of an H2 molecule sandwiched between Au and Pt electrodes in the presence of electron-phonon interactions. The conductance is found to decrease by a few percentage at…
A quantitative structural investigation is reported, aimed at resolving the issue of whether substrate adatoms are incorporated into the monolayers formed by strong molecular electron acceptors deposited onto metallic electrodes. A…
We show that the Second Derivative (SD) technique of the absorption spectra of Rb atomic vapours confined in a nanocell with a thickness $\ell= \lambda/2=398$ nm allows to achieve close to Doppler-free spectroscopy. Narrow linewidth and…
Diffusion-based samplers learn to sample complex, high-dimensional distributions using energies or log densities alone, without training data. Yet, they remain impractical for molecular sampling because they are often slower than molecular…
We develop a classical microscopic model of a dielectric. The model features nonlinear interaction terms between polarizable dipoles and lattice vibrations. The lattice vibrations are found to act as a pseudo-reservoir, giving broadband…
We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA). An atoms-in-molecules (AIM) type charge partitioning scheme accounts for…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
Two-dimensional ideal incompressible magnetohydrodynamic (MHD) linear waves at the surface of a rotating sphere are studied as a model to imitate the outermost layer of the Earth's core or the solar tachocline. This thin conducting layer is…
Two-dimensional mass spectrometry (2D MS) is a method for tandem mass spectrometry that enables the correlation between precursor and fragment ions without the need for ion isolation. On a Fourier transform ion cyclotron resonance mass…
The vibrational dynamics of adsorbate molecules in single-molecule junctions depend critically on the geometric structure and electronic interactions between molecule and substrate. Vibrations, excited mechanochemically or by external…
Absorption lines of H$_2$ and HD molecules observed at high redshift in the line of sight towards quasars are a test ground to search for variation of the proton-to-electron mass ratio $\mu$. For this purpose, results from astronomical…
Density functional theory $(DFT)$ studies show that doping of $3d TM$ atoms into $Mg_4^{0,+} (TMMg_3^{0,+})$ can alter the endothermic nature of molecular hydrogen adsorption on bare $Mg_4^{0,+}$. $H_2$ adsorption on $TMMg_3^{0,+}$ clusters…
The optical properties of particulate-matter aerosols, within the context of exoplanet and brown dwarf atmospheres, are compared using three different models: Mie theory, Modified Mean Field (MMF) Theory, and Discrete Dipole Approximation…
Using a mid-infrared quantum cascade laser and wavelength modulation absorption spectroscopy, we measure the frequencies of ro-vibrational transitions of N$_2$O in the 17 $\mu$m region with uncertainties below 5 MHz. These lines,…
We model, simulate, and analyze the intramolecular modes of liquid H2O and D2O to elucidate how energy excitation, relaxation, and vibrational dephasing interplay through anharmonic mode-mode coupling. Our analysis employs two-dimensional…
We present a mixed basis-set approach to obtain optical absorption spectra within a generalized Kohn-Sham time-dependent density functional theory framework. All occupied valence molecular orbitals (MOs) are expanded in a plane-wave (PW)…