相关论文: Predicting Core Electron Binding Energies in Eleme…

We present a new method that combines alchemical transformation with physical pathway to accurately and efficiently compute the absolute binding free energy of receptor-ligand complex. Currently, the double decoupling method (DDM) and the…

We improve by a factor of 4-20 the energy accuracy of the strongest soft X-ray transitions of Fe XVII ions by resonantly exciting them in an electron beam ion trap with a monochromatic beam at the P04 beamline of the PETRA III synchrotron…

Using density functional theory (DFT) calculations, we investigated the adsorption of CO2 molecules on 3d transition metal (TM)-benzene complexes. Our calculations show that the maximum number of CO2 molecules adsorbable on Sc or Ti atoms…

The ferromagnetic (FM) transition temperature (Tc) of a two-band Double-Exchange (DE) model for colossal magnetoresistance (CMR) materials is studied using dynamical mean-field theory (DMFT), in wide ranges of coupling constants, hopping…

In this article we present some particularly important issues regarding the CeCo$_{1-x}$Fe$_{x}$Ge$_{3}$ alloys. Firstly, the electrical resistivity below 2 K, down to 500 mK is studied to confirm the non-Fermi-liquid behavior around the…

The one-loop self-energy correction to the 1s electron g factor is evaluated to all orders in Z\alpha with an accuracy, which is essentially better than that of previous calculations of this correction. As a result, the uncertainty of the…

The chemical compositions of seven Carbon-Enhanced Metal-Poor (CEMP) turn-off stars are determined from high-resolution spectroscopy. Five of them are selected from the SDSS/SEGUE sample of metal-poor stars. The effective temperatures of…

Absolute photoionization cross-section calculations are presented for Se$^+$ using large-scale close-coupling calculations within the Breit-Pauli and Dirac-Coulomb R-matrix approximations. The results from our theoretical work are compared…

With no direct evidence for new physics at the TeV scale, deviations from the Standard Model (SM) can be explored systematically through Effective Field Theories (EFTs) such as the Standard Model EFT (SMEFT). SMEFT extends the SM by…

The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…

Employing the PHFB model, nuclear transition matrix elements $M^{\left( K\right) }$ for the neutrinoless double-$\beta^{-} $ decay of $\ ^{76}$Ge and $^{82}$Se isotopes are calculated within mechanisms involving light as well as heavy…

A very high rate for cyclic electron flow (CEF) around PSI (~180 s-1 or 210 s-1 in minimum medium or in the presence of a carbon source respectively) is measured in the presence of methyl viologen (MV) in intact cells of Chlamydomonas…

Very recently, we have introduced correlation consistent effective core potentials (ccECPs) derived from many-body approaches with the main target being its use in explicitly correlated methods but also in mainstream approaches. The ccECPs…

The present study examines the mathematical properties of the free-free ( f-f) matrix elements of the full electric field operator, of the multipolar Hamiltonian. Special methods are developed and applied for their computation, for the…

It is demonstrated that the transition temperature (Tc) of high-Tc superconductors is determined by their layered crystal structure, bond lengths, valency properties of the ions, and Coulomb coupling between electronic bands in adjacent,…

Electronic stopping cross section of tungsten for light ions was experimentally measured in a wide energy interval (20 to 6000 keV for protons and 50 to 9000 keV for helium) in backscattering and transmission geometries. The measurements…

By using the arc-melting method, we successfully synthesized the compound Sc$_{0.5}$Zr$_{0.5}$Co with the space group of $Pm$-$3m$. Both the resistivity and magnetic susceptibility measurements reveal a phase transition at about 86 K. This…

A quasi-relativistic two-component approach for an efficient calculation of $\mathcal{P,T}$-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex…

We have carried out a detailed study of the chemical bonding for two room-temperature stable platinum silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. An analysis of the valence electronic charge density reveals surprising…

We present the first detection of electrons with kinetic energy in the 100 eV range with transition-edge sensors (TESs). This has been achieved with a $(100\times 100)$ $\mu$m$^2$ Ti-Au bilayer TES, with a critical temperature of about 84…