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We compute the magnetocaloric effect (MCE) in the GdTX (T=Sc, Ti, Co, Fe; X=Si, Ge) compounds as a function of the temperature and the external magnetic field. To this end we use a density functional theory approach to calculate the…

Energies and lifetimes are reported for the lowest 136 levels of Fe XIV, belonging to the (1s$^2$2s$^2$2p$^6$) 3s$^2$3p, 3s3p$^2$, 3s$^2$3d, 3p$^3$, 3s3p3d, 3p$^2$3d, 3s3d$^2$, 3p3d$^2$ and 3s$^24\ell$ configurations. Additionally,…

Transition-metal complexes (TMCs) are promising photosensitizers for Type~I photodynamic therapy (PDT), where electron-transfer processes can generate reactive oxygen species under hypoxic conditions. Yet identifying candidates with the…

The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of isotope shifts for several well-known transitions in neutral magnesium. Relativistic normal and specific mass shift factors as well as…

We have investigated the specific heat of optimally-doped iron chalcogenide superconductor Fe(Te0.57Se0.43) with a high-quality single crystal sample. The electronic specific heat Ce of this sample has been successfully separated from the…

In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocation dynamics in the diamond structure. For the Si(100)…

The massively parallel computation of absolute binding free energy with a well-equilibrated system (MP-CAFEE) has been developed [H. Fujitani, Y. Tanida, M. Ito, G. Jayachandran, C. D. Snow, M. R. Shirts, E. J. Sorin, and V. S. Pande, J.…

We perform a first principles band calculation for quasi-two-dimensional organic superconductors $\beta$-(BDA-TTP)$_{2}$I$_{3}$ and $\beta$-(BDA-TTP)$_{2}$SbF$_{6}$. The first principles band structures between the I$_{3}$ and SbF$_{6}$…

Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the…

The radiative self-energy correction to the bound-electron g factor of 2P_1/2 and 2P_3/2 states in one-electron ions is evaluated to order alpha (Z alpha)^2. The contribution of high-energy virtual photons is treated by means of an…

We present a study of the measurement of the effective weak mixing angle parameter ($\sin^2\theta^{\ell}_\text{eff}$) at the Circular Electron Positron Collider (CEPC). As a fundamental physics parameter, $\sin^2\theta^{\ell}_\text{eff}$…

We explore and contrast the capabilities of future colliders to probe the nature of the electro-weak phase transition. We focus on the real singlet scalar field extension of the Standard Model, representing the most minimal, yet most…

The accurate prediction of singlet and triplet excitation energies is of significant fundamental interest and is critical for many applications. An area of intense research, most calculations of singlet and triplet energies use…

The transition energies of the two $1s$-core-excited soft X-ray lines (dubbed q and r) from $1s^2 2s ^1S_{1/2}$ to the respective upper levels $1s(^{2}S)2s2p(^{3}P) ^{2}P_{3/2}$ and $^{2}P_{1/2}$ of Li-like oxygen, fluorine and neon were…

Chemical compositions are determined based on high-resolution spectroscopy for 137 candidate extremely metal-poor (EMP) stars selected from the Sloan Digital Sky Survey (SDSS) and its first stellar extension, the Sloan Extension for…

A relativistic many-body method is developed to calculate energy and transition rates for multipole transitions in many-electron ions. This method is based on relativistic many-body perturbation theory (RMBPT), agrees with MCDF calculations…

The main aim of this paper is to present accurate energy levels of the ground [Xe]$4f^{12}$ and first excited [Xe]$4f^{11}5d$ configurations of Er$^{2+}$. The energy level structure of the Er$^{2+}$ ion was computed using the…

We report the first results of ab initio relativistic correlation calculation of the effective electric field on the electron, E_eff, in the ground state of the HI$^+$ cation. This value is required for interpretation of the suggested…

Measurements of the spectral emission properties of an iron-doped a beta-Ga2O3(010) photocathode at 300 K reveal the presence of an ultracold contribution to the total electron beam emission with a 6 meV mean transverse energy (MTE) in the…

In this work, more than a dozen solar energetic particle (SEP) events are identified where the source region is magnetically well-connected to at least one spacecraft at 1~au. The observed intensity-time profiles, for all available proton…