Related papers: Spatial contributions to nuclear magnetic shieldin…
The nuclear magnetic shielding is considered within the fully relativistic approach for the ground state of H-, Li-, and B-like ions in the range Z=32-92. The interelectronic interaction is evaluated to the first order of the perturbation…
Ab initio QED calculations of the nuclear magnetic shielding constant in helium-like ions are presented. We combine the nonrelativistic QED approach based on an expansion in powers of the fine-structure constant $\alpha$ and the so-called…
The leading quantum electrodynamic corrections to the nuclear magnetic shielding in one- and two-electron atomic systems are obtained in a complete form, and the shielding constants of $^1$H, $^3$He$^+$, and $^3$He are calculated to be…
We present tabulated data for the nuclear magnetic shielding constants ($\sigma$) of the Dirac one-electron atoms with a pointlike, motionless and spinless nucleus of charge $Ze$. Utilizing the exact general analytical formula for $\sigma$…
This work presents the computation of nuclear magnetic shielding and magnetizability tensors for paramagnetic molecules, using a magnetically induced current density framework to account for orbital and spin contributions. We demonstrate…
We report an implementation of the nuclear magnetic resonance (NMR) shielding ($\sigma$), isotope-independent indirect spin-spin coupling ($K$) and the magnetizability ($\xi$) tensors in the frozen density embedding (FDE) scheme using the…
This paper presents a systematic study of applying composite method approximations with locally dense basis sets (LDBS) to efficiently calculate NMR shielding constants in small and medium-sized molecules. The pcSseg-n series of basis sets…
We investigate the ability of mechanical and electronic density functional theory (DFT)-based embedding approaches to describe the solvent effects on nuclear magnetic resonance (NMR) shielding constants of the $^{95}$Mo nucleus in the…
Many experiments in nuclear and neutron physics are confronted with the problem that they use a superconducting magnetic spectrometer which potentially affects other experiments by their stray magnetic field. The retardation spectrometer…
The derivation of leading quantum electrodynamic corrections to the nuclear magnetic shielding in light hydrogen- and helium-like atomic systems is described in detail. The presented theoretical approach applies to any light atomic and…
The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candidate structures, which are usually taken to be local minima…
Cherenkov-type particle detectors or scintillators use as a fundamental element photomultiplier tubes, whose efficiency decreases when subjected to the Earth's magnetic field. This work develops a geomagnetic field compensation system based…
The requirement for accelerated and quantitatively accurate screening of nuclear magnetic resonance spectra across the small molecules chemical compound space is two-fold: (1) a robust `local' machine learning (ML) strategy capturing the…
Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared…
The framework of nuclear energy density functionals has been employed to describe nuclear structure phenomena for a wide range of nuclei. Recently, statistical properties of a given nuclear model, such as parameter confidence intervals and…
An electron localization measure was originally introduced to characterize chemical bond structures in molecules. Recently, a nucleon localization based on Hartree-Fock densities has been introduced to investigate $\alpha$-cluster…
We employ the QCD sum rules method for description of nucleons in nuclear matter. We show that this approach provides a consistent formalism for solving various problems of nuclear physics. Such nucleon characteristics as the Dirac…
We present tabulated data for numerical calculations of relative para- and diamagentic contributions to the magnetic shielding constant ($\sigma$) of the Dirac one-electron atoms with a pointlike, spinless and motionless nuclei of charge…
It is shown that polarization transfer measurements $(\vec{e},e'\vec{p})$ on a specific target nucleus can provide constraints on the ratio of the in-medium electric to magnetic form factor. Thereby one exploits the fact that proton…
Magnetically-sensitive experiments and newly-developed quantum technologies with integrated high-permeability magnetic shields require increasing control of their magnetic field environment and reductions in size, weight, power and cost.…