Related papers: Vibrational transition moments of CH$_4$ from firs…
We calculate the complete $T$ matrices of the elastic light pseudoscalar meson and heavy meson scattering to the third order in heavy meson chiral perturbation theory. We determine the low-energy constants by fitting the phase shifts and…
We introduce and study dynamical probes of band structure topology in the post-quench time-evolution from mixed initial states of quantum many-body systems. Our construction generalizes the notion of dynamical quantum phase transitions…
We investigate the $C\!P$-odd electric dipole moments (EDMs) of spin-1/2 charm baryons considering $C\!P$-violating dimension-6 operators in the Standard Model effective field theory. In the framework of heavy-baryon chiral perturbation…
Methyl benzoate (MB) is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of MB are calculated on different level (MP2, SCS, CCSD(T) with…
Structural damage detection using non-contact sensing remains a challenging problem in structural health monitoring. This study presents a data-driven framework based on Dynamic Mode Decomposition (DMD) for extracting structural dynamics…
We present a hybrid CCSD(T)+PBE-D3 approach to calculating the vibrational signatures for gas phase benzene and benzene adsorbed on an ordered water-ice surface. We compare the results of our method against experimentally recorded spectra…
Dynamical charge transfer processes at molecule-metal interfaces proceed in the few fs time scale that renders them highly relevant to electronic excitations in optoelectronic devices. Yet, knowledge thereof is limited when electronic…
We present a combination of theoretical calculations and experiments for the low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111) surface. The vibrational band states are calculated based on the full three-dimensional…
We present a unified variational treatment of the electric quadrupole (E2) matrix elements, Einstein coefficients, and line strengths for general open-shell diatomic molecules in the general purpose diatomic code \Duo. Transformation…
We propose a robust platform for simulating chiral quantum magnetism using linear arrays of trapped asymmetric top molecules, specifically 1,2-propanediol ($\mathrm{C_{3}H_{8}O_{2}}$). By mapping the Stark-dressed rotational states onto an…
In the present work, the electronic and vibrational properties of both pristine V$_2$C and fully-terminated V$_2$CT$_2$ (where T = F, O, OH) 2D monolayers are investigated using density functional theory. Firstly, the atomic structures of…
We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have recently been shown to demonstrate non-volatile resistive switching (NVRS), offering significant advantages such as high-density integration and low energy consumption due to…
We establish, within the second quantization method, the general dipole-dipole Hamiltonian interaction of a system of $n$-level atoms. The variational energy surface of the $n$-level atoms interacting with $\ell$-mode fields and under the…
Transition metal dichalcogenides (TMDs) are a branch of two-dimensional materials which in addition to having an easy-to-exfoliate layered structure, also host semiconducting, metallic, superconducting, and topological properties in various…
Electronic spectra of C$_6$H are measured in the $18\,950-21\,100$ cm$^{-1}$ domain using cavity ring-down spectroscopy of a supersonically expanding hydrocarbon plasma. In total, 19 (sub)bands of C$_6$H are presented, all probing the…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
We report extensive all-electron time-dependent density-functional calculations and nonresonant inelastic x-ray scattering measurements of the dynamical structure factor of 3d transition metals. For small wave vectors, a plasmon peak is…
It is observed that low-lying transitions of an interstitial hydrogen adatom on a metallic lattice correspond classically to dipoles oscillating at frequencies where band electrons typically have a low electromagnetic absorption. Such…
The conversion of CO2 and CH4 into value-added chemicals is studied in a new geometry of a dielectric barrier discharge (DBD) with multi-electrodes, dedicated to the treatment of high gas flow rates. Gas chromatography is used to define the…