Related papers: Theoretical methods for calculating rotational-vib…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
We investigate polyatomic ultralong-range Rydberg molecules consisting of three ground state atoms bound to a Rydberg atom via $s$- and $p$-wave interactions. By employing the finite basis set representation of the unperturbed Rydberg…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
We propose an extension of the Ellipsoidal-Statistical BGK model to account for discrete levels of vibrational energy in a rarefied polyatomic gas. This model satisfies an H-theorem and contains parameters that allow to fit almost arbitrary…
Molecular dynamics is based on solving Newton's equations for many-particle systems that evolve along complex, highly fluctuating trajectories. The orbital instability and short-time complexity of Newtonian orbits is in sharp contrast to…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
We investigate triatomic molecules that consist of two ground state atoms and a highly excited Rydberg atom, bound at large internuclear distances of thousands of \AA ngstroms. In the molecular state the Rydberg electron is in a…
Relativistically covariant form of equation of motion for real particle (body) under the action of electromagnetic radiation is derived. Equation of motion in the proper frame of the particle uses the radiation pressure cross section 3…
An accurate description of electron transport at a molecular level requires a precise treatment of quantum effects. These effects play a crucial role in determining the electron transport properties of single molecules, such as…
Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…
A new web-server called The Molecule Calculator (MolCalc) is presented. The entry page is a molecular editor (JSmol) for interactive molecule building. The resulting structure can then be used to estimate molecular properties such as heats…
A vortex molecule is a topological excitation in two coherently coupled superfluids consisting of a vortex in each superfluid connected by a domain wall of the relative phase, also known as a Josephson vortex. We investigate the dynamics of…
Many types of molecular motors have been proposed and synthesized in recent years, displaying different kinds of motion, and fueled by different driving forces such as light, heat, or chemical reactions. We propose a new type of molecular…
Rotating turbulence is ubiquitous in nature. Previous works suggest that such turbulence could be described as an ensemble of interacting inertial waves across a wide range of length scales. For turbulence in macroscopic quantum…
This paper investigates quantized thin vortex rings with an internal structure. The quantization scheme of this dynamical system is based on an earlier the approach proposed by the author. Both energy spectrum and circulation spectrum are…
Optical fluorescence imaging is capable of measuring both the spatial and rotational dynamics of single molecules. However, unavoidable measurement noise will result in inaccurate estimates of rotational dynamics, causing a molecule to…
In this paper, we extend a method recently reported [Phys. Rev. E 87, 042921 (2012)] for the calculation of the eigestates of classically highly chaotic systems to cases of mixed dynamics, i.e. those presenting regular and irregular motions…
Using the method of breaking of circular symmetry and of subsequent symmetry restoration via projection techiques, we present calculations for the ground-state energies and excitation spectra of N-electron parabolic quantum dots in strong…
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of…
The concept of quasiresonance was introduced in connection with inelastic collisions between one atom and a vibro-rotationally excited diatomic molecule. In its original form, the collisions induce {\sl quasiresonant} transfer of energy…