Related papers: Vibrational transition moments of CH$_4$ from firs…
To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…
Ensembles with long-range interactions between particles are promising for revealing strong quantum collective effects and many-body phenomena. Here we study the ground-state phase diagram of a two-dimensional Bose system with quadrupolar…
We investigate the in-medium behavior of mesons at finite temperature and baryon chemical potential within a soft-wall model of AdS/QCD. We use a quartic scalar potential to obtain the correct form of chiral symmetry breaking. At zero quark…
Methane is typically thought to be formed in the solid state on the surface of cold interstellar icy grain mantles via the successive atomic hydrogenation of a carbon atom. In the current work we investigate the potential role of molecular…
A new hot line list for the main isotopologue of CO$_2$ is presented. The line list consists of almost 2.5 billion transitions between 3.5 million rotation-vibration states of CO$_2$ in its ground electronic state, covering the wavenumber…
In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single…
In this work we present $ab~initio$ shell-model calculations for electric quadrupole moments and magnetic dipole moments of $sd$ shell nuclei using valence-space Hamiltonians derived with two $ab~initio$ approaches: the in-medium similarity…
How to characterize topological quantum phases is a fundamental issue in the broad field of topological matter. From a dimension reduction approach, we propose the concept of high-order band inversion surfaces (BISs) which enable the…
In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of…
A six-dimensional Davidson potential, introduced within the framework of the Interacting Vector Boson Model (IVBM), is used to describe nuclei that exhibit transitional spectra between the purely rotational and vibrational limits of the…
We study thermal transitions in a Domain Wall AdS/QCD model. The model is based on the D5/probe D7 system with a discontinuous mass profile which restricts chiral fermions to 3+1 dimensional domain walls. Fluctuations on the domain wall are…
We calculate the electromagnetic dipole transition cross sections for the $np \rightarrow d\gamma$ and $ d\gamma \rightarrow np$ reactions over a broad range of energies. We use the LENPIC nucleon-nucleon interaction obtained from chiral…
Excited states of the of the double-stranded DNA model (A)$_{12}\cdot$(T)_{12} were calculated in the framework of the exciton theory. The off-diagonal elements of the exciton matrix were calculated using the transition densities and ideal…
Each single domain nano-magnet acts as a magnetic dipole in addition it oscillates its magnetization about the easy axis and rotates coherently depending upon temperature and anisotropy. In an ensemble of nano-magnets, the relaxation time…
An advanced modeling approach is presented to shed light on the thermal transport properties of van der Waals materials (vdWMs) composed of single-layer transition metal dichalcogenides (TMDs) stacked on top of each other with a total or…
A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice energies of the competing phases and a…
In this paper we present a closed-form expression of the vibrational partition function for the one-dimensional q-deformed Morse potential energy model. Through this function the related thermodynamic functions are derived and studied in…
The liquid crystalline 11OS5 compound, forming the nematic phase and a few smectic phases, is investigated by broadband dielectric spectroscopy and infra-red spectroscopy. The dielectric relaxation times, ionic conductivity, and positions…
Centroid molecular dynamics (CMD) incorporates nuclear quantum statistics into the calculation of vibrational spectra. However, when performed in Cartesian coordinates, CMD shows unphysical artifacts in certain vibrational bands, known as…
van der Waals (vdW) magnets are receiving ever-growing attention nowadays due to their significance in both fundamental research on low-dimensional magnetism and potential applications in spintronic devices. High crystalline quality of vdW…