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Being ubiquitous, solitons have particle-like properties, exhibiting behaviour often associated with atoms. Bound solitons emulate dynamics of molecules, though solitonic analogues of polymeric materials have not been considered yet. Here…
We propose a simple microscopic model of molecular dynamics simulation to study orientational glass in three dimensions. We present simulation results for mixtures of mildly anisotropic particles and spherical impurities. We realize fcc…
Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is an efficient way to construct such PESs. However, the…
The physical interpretation of spectropolarimetric observations of lines of neutral helium, such as those of the 10830 A multiplet, represents an excellent opportunity for investigating the magnetism of plasma structures in the solar…
Energies and lifetimes (widths) of vibrational states above the lowest dissociation limit of $^{16}$O$_3$ were determined using a previously-developed efficient approach, which combines hyperspherical coordinates and a complex absorbing…
We studied the rotational spectrum of oxirane in a sample of natural isotopic composition in selected regions between 158 GHz and 1093 GHz. Investigations of the isotopologs with one $^{13}$C or one $^{18}$O were the primary focus in order…
We study an optomechhanical device supporting at least three optical modes in the infrared telecommunication band and three mechanical vibration modes. We model the coherent driving of each optical mode, independently of each other, to…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
We present a heterodyne terahertz spectrometry platform based on plasmonic photomixing, which enables the resolution of narrow spectral signatures of gases over a broad terahertz frequency range. This plasmonic heterodyne spectrometer…
Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present…
We present an \emph{ab-initio} approach for computing the photoionization spectrum near autoionization resonances in multi-electron systems. While traditional (Hermitian) theories typically require computing the continuum states, which are…
A semiempirical parametric method is proposed for modeling three-dimensional (time-resolved) vibronic spectra of polyatomic molecules. The method is based on the use of the fragment approach in the formation of molecular models for excited…
The rich information content of measurements in the molecular frame rather than the laboratory frame has motivated the development of several methods for aligning gas phase molecules in space. Even so, for asymmetric tops the problem of…
After a pedagogical introduction to the main concepts of synthetic photometry, colours and bolometric corrections in the Johnson-Cousins, 2MASS, and HST-ACS/WFC3 photometric systems are generated from MARCS synthetic fluxes for various…
The torsional Raman spectra of two astrophysically detected isotopologues of dimethyl-ether, ($^{12}$CH$_3$O$^{12}$CH$_3$ and $^{13}$CH$_3$O$^{12}$CH$_3$), have been recorded at room temperature and cooled in supersonic jet, and interpreted…
Polymers-macromolecular systems composed of repeating chemical units-constitute the molecular foundation of living organisms, while their synthetic counterparts drive transformative advances across medicine, consumer products, and energy…
We present a self-consistent quantum optics approach to calculating the surface enhanced Raman spectrum of molecules coupled to arbitrarily shaped plasmonic systems. Our treatment is intuitive to use and provides fresh analytical insight…
We present an experimental demonstration of simultaneous above-threshold oscillations of the Stokes and anti-Stokes fields together with the single pumping beam with rubidium atoms inside an optical standing-wave cavity. The triple resonant…
After the study of the three body molecular system H$_2^+$ ({\it J. Phys. B: At. Mol. Opt. Phys.} {\bf 45} 065101), its isotopomer, the deuterium molecular ion D$_2^+$ is studied. The three-body Schr\"odinger equation is solved using the…
The application of the stabilization method [A.~U.\ Hazi and H.~S.\ Taylor, Phys.~Rev.~A {\bf 1}, 1109 (1970)]) to extract accurate energy and lifetimes of resonance states is challenging: The process requires labor-intensive numerical…