Related papers: Molecular NMR shieldings, J-couplings, and magneti…
Explicitly correlated methods such as MP2-F12 and CCSD(F12*) exhibit much faster basis set convergence (asymptotically $\propto L^{-7}$, with L the highest angular momentum) than orbital-only approaches. Yet it has been pointed out that…
In the relativistic impulse approximation (RIA), we study symmetry potentials and in-medium nucleon-nucleon (NN) cross sections with the Nambu-Jona-Lasinio (NJL) model that features chiral symmetry. The chiral symmetry that plays a…
Nitrogen-vacancy (NV) centers in diamond have emerged as quantum sensors capable of detecting nuclear magnetic resonance (NMR) signals at unprecedented length scales, ranging from picoliter sample volumes down to single spins at the diamond…
The high computational scaling with the number of correlated electrons and the size of the basis set is a bottleneck which limits applications of coupled cluster (CC) algorithms. This is particularly so for calculations based on 2- or…
Nonlocal coordinate space optical potentials for the scattering of 65 MeV protons from nuclei ranging in mass from 6Li to 238U have been defined by folding a complex, medium dependent effective interaction with the density matrix elements…
Constructing microscopic effective interactions (`optical potentials') for nucleon-nucleus (NA) elastic scattering requires in first order off-shell nucleon-nucleon (NN) scattering amplitudes between the projectile and the struck target…
Using microemulsion methods, CoO-Pt core-shell nanoparticles (NPs), with diameters of nominally 4 nm, were synthesized and characterized by high-resolution transmission electron microscopy (HRTEM) and a suite of x-ray spectroscopies,…
We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database. To this end, we present two new Slater Type orbital (STO)…
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…
Scalar couplings of the form J I_1 \cdot I_2 between nuclei impart valuable information about molecular structure to nuclear magnetic-resonance spectra. Here we demonstrate direct detection of J-spectra due to both heteronuclear and…
Magneto-plasmonic nanostructures have emerged as promising candidates for advanced sensing applications. However, conventional fabrication methods, such as lithography and sputtering, often involve high costs and complex processes. This…
An attractive way to model nuclear quantum effects is to describe select nuclei quantum mechanically at the same level as the electrons. This non-Born-Oppenheimer (non-BO) method is known by many names including the nuclear-electronic…
Structure determination by chemical-shift-driven NMR crystallography relies on comparing chemical shieldings measured in solid-state NMR experiments with simulations. However, computational cost limits the accuracy of shielding predictions,…
Conventional nuclear magnetic resonance (NMR) spectroscopy relies on acquiring signal from a macroscopic ensemble of molecules to gain information about molecular structure and dynamics. Transferring this technique to nanoscale sample sizes…
We investigate the properties of scalar and pseudo-scalar mesons at finite temperature and quark chemical potential in the framework of the Nambu-Jona-Lasinio (NJL) model coupled to the Polyakov loop (PNJL model) with the aim of taking into…
We derive a Nambu--Jona-Lasinio (NJL) model from a non-local gauge theory and show that it has confining properties at low energies. In particular, we present an extended approach to non-local QCD and a complete revision of the technique of…
We demonstrate nuclear magnetic resonance (NMR) spectroscopy of picoliter-volume solutions with a nanostructured diamond chip. Using optical interferometric lithography, diamond surfaces were nanostructured with dense, high-aspect-ratio…
We present an implementation of spin-orbit coupling (SOC) for the computation of nuclear magnetic resonance (NMR) chemical shielding tensors within linear response theory. Our implementation in the Vienna {\it Ab initio} Simulation Package…
Relativistic basis sets of quintuple-zeta quality are presented for the s-block elements. The basis sets include SCF exponents for the occupied spinors and for the np shell (the latter is considered here a valence orbital). Valence and core…
A recently proposed density-dependent van der Waals model, with only $4$ free parameters adjusted to fix binding energy, saturation density, symmetry energy, and incompressibility, is analyzed under symmetric and asymmetric nuclear matter…