相关论文: A global potential energy surface and dipole momen…
The paper presents main aspects of the Dipole-Quadrupole theory of Surface Enhanced Infrared Absorption (SEIRA). It is pointed out the possibility of appearance of the lines, caused by totally symmetric vibrations transforming after the…
We present an exhaustive study of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH2. The model chemistries (MCs) used are constructed as homo- and heterolevels involving possibly different RHF and…
The normalized differential mean free path for volume scattering and the differential surface excitation probability for medium energy electrons travelling in Fe, Pd and Pt are extracted from Reflection Electron Energy Loss Spectra (REELS).…
The newly developed machine learning (ML) empirical pseudopotential (EP) method overcomes the poor transferability of the traditional EP method with the help of ML techniques while preserving its formal simplicity and computational…
The inelastic cross sections and rate coefficients for the rotational excitation of methanimine (CH$_2$NH) by cold H$_2$ have been determined quantum mechanically based on a new highly correlated five-dimensional potential energy surface.…
Based on the quasiparticle random phase approximation implemented via the finite amplitude method, we employ a set of representative relativistic mean-field models to investigate the sensitivity of the inverse electric dipole polarizability…
The electric quadrupole response in $^{112,114}$Sn isotopes is investigated by energy-density functional (EDF) and three-phonon quasiparticle-phonon model (QPM) theory with special emphasis on 2$^+$ excitations located above the first…
A rotation-vibration line list for the electronic ground state ($\tilde{X}^{1}A_{1}$) of SiH$_2$ is presented. The line list, named CATS, is suitable for temperatures up to 2000 K and covers the wavenumber range 0 - 10,000…
We performed high-dimensional quantum dynamical calculations of the dissociative adsorption and associative desorption of hydrogen on Cu(111). The potential energy surface (PES) is obtained from density functional theory calculations. Two…
We compute the reduced electric-dipole matrix elements $\langle{nS_{1/2}}||D||{n'P_J}\rangle$ with $n=6,7$ and $n'=6,7,\ldots,12$ in cesium using the most complete to date ab initio relativistic coupled-cluster method which includes…
The elastic scattering {12}^C(p,p{o}_) Excitation Function (EF) was measured in the energy range Ep =16 - 19.5 MeV with resolution about 10 keV by means of innovative approach - MSS - the Method of Spectra Superposition at the 14-angle…
We report a detailed study of the stationary points (zero-force points) of the potential energy surface (PES) of a model structural glassformer. We compare stationary points found with two different algorithms (eigenvector following and…
All vibrational energies of the (trans-, cis-, delocalized-) formic acid molecule are converged up to 4500 cm$^{-1}$ beyond the zero-point vibrational energy with the GENIUSH-Smolyak variational approach and using an ab initio potential…
Accurate and fast calculations of localized surface plasmon resonances (LSPR) in metallic nanoparticles is essential for applications in sensing, nano-optics, and energy harvesting. Although full-wave numerical techniques such as the…
The prevalence of matter over antimatter in the observable universe remains one of the most profound puzzles in modern physics, necessitating sources of charge-parity (CP) symmetry violation beyond those incorporated in the Standard Model.…
A new methodology for the improvement of the performance of inexpensive static passive electromagnetic skins (SP-EMSs) is presented. The proposed approach leverages on the non-uniqueness of the inverse source problem associated to the…
We present a semi-analytical formulation of the interaction between a given source field and a scalar Huygens metasurface (HMS), a recently introduced promising concept for wavefront manipulation based on a sheet of orthogonal electric and…
Coherent pi0 photo- and electroproduction on 4He and 12C nuclei is investigated in the framework of a distorted wave impulse approximation in momentum space. The elementary process is described by the recently developed unitary isobar…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
In this paper, a proof-of-concept study of a $1$-bit wideband reconfigurable intelligent surface (RIS) comprising planar tightly coupled dipoles (PTCD) is presented. The developed RIS operates at subTHz frequencies and a $3$-dB gain…