Related papers: Vibrational Excitations in Weakly Coupled Single-M…
This work presents an experimental protocol conceived to determine the vibrational distribution of barium monofluoride molecules seeded in a supersonic beam of argon. Here, as in many cases, the detection signal is related to the number of…
Interaction between light and molecular vibrations leads to hybrid light-matter states called vibrational polaritons. Even though many intriguing phenomena have been predicted for single-molecule vibrational strong coupling (VSC), several…
We introduce vibrational heat-bath configuration interaction (VHCI) as an accurate and efficient method for calculating vibrational eigenstates of anharmonic systems. Inspired by its origin in electronic structure theory, VHCI is a selected…
Properties of low-energy excitations in one-dimensional superconductors and density-wave systems are examined by the bosonization technique. In addition to the usual spin and charge quantum numbers, a new, independently measurable attribute…
A kinetic model is proposed for rarefied flows of molecular gas with rotational and temperature-dependent vibrational degrees of freedom. The model reduces to the Boltzmann equation for monatomic gas when the energy exchange between the…
In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to compute the energy and other properties. Although it is of…
The physics of vibrational kinetics in nitrogen-containing plasma produced by collisions with electrons is studied on the basis of recently derived cross sections and rate coefficients for the resonant vibrational-excitation by…
We investigate on the same footing the time-dependent electronic transport properties and vibrational dynamics of a molecular junction. We show that fluctuations of both the molecular vibron displacement and the electronic current across…
Cavity dressing of molecular vibrational dynamics expands the role of characteristic vibrations as spectroscopic markers of underlying ultrafast dynamics. Interacting vibrational modes exhibit a pronounced excited state delocalization due…
This mini review focuses on conductance measurements through molecular junctions containing few tens of molecules, which are fabricated along two approaches: (i) conducting atomic force microscope contacting a self-assembled monolayers on…
We describe the computer codes, developed at Vilnius University, for the calculation of electron-impact excitation cross sections, collision strengths, and excitation rates in the plane-wave Born approximation. These codes utilize the…
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…
Molecular electronics is a rapidly developing field focused on using molecules as the structural basis for electronic components. It is common in such devices for the system of interest to couple simultaneously to multiple environments.…
Our knowledge about the "cold" Universe often relies on molecular spectra. A general property of such spectra is that the energy level populations are rarely at local thermodynamic equilibrium. Solving the radiative transfer thus requires…
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
In this work we study the predominantly orbital and radial excitations of hadrons containing a single heavy quark. We present meson and baryon mass splittings and ratios of meson decay constants (e.g., $f_{B_s}/f_B$ and $f_{B_s'}/f_{B_s}$)…
Consider a "simplicial molecule": $n$ equal point masses placed at the vertices of a regular $(n-1)$-simplex, connected by ${n \choose 2}$ identical springs. We apply the representation theory of the symmetric group $S_n$ to compute its…
We present simulations and a theoretical treatment of vertically vibrated granular media. The systems considered are confined in narrow quasi-two-dimensional and quasi-one-dimensional (column) geometries, where the vertical extension of the…
Methods for reconstructing the spectral density of a vibrational environment from experimental data can yield key insights into the impact of the environment on molecular function. Although such experimental methods exist, they generally…
In what has been described as the fourth age of Quantum Chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of…