129 citations · 195 across the 3 of their papers we have counts for
3 papers
Electric-field gradients at the nuclei from all-electron, four-component relativistic density-functional theory using Gaussian-type orbitals
Marc Joosten, Michal Repisky, Marius Kadek +2
We present an all-electron, four-component relativistic implementation of electric field gradients (EFGs) at the nuclei using Gaussian-type orbitals and periodic boundary condition…
Relativity and the lead-acid battery
Rajeev Ahuja, Andreas Blomqvist, Peter Larsson +2
The energies of the solid reactants in the lead-acid battery are calculated ab initio using two different basis sets at non-relativistic, scalar relativistic, and fully relativisti…
Closed-shell interaction in silver and gold chlorides
Klaus Doll, Pekka Pyykkoe, Hermann Stoll
Hartree-Fock and coupled-cluster calculations have been performed for cubic AgCl and for AuCl having a cubic or the observed structure with space group I4_1/amd. Cohesive energies…