366 citations · 406 across the 10 of their papers we have counts for
8 papers · 1 filter
Parity violation effects in helical osmocene: theoretical analysis and experimental prospects
Eduardus, Agathe Bonifacio, Mathieu Manceau +11
We present a computational investigation of the parity-violating (PV) contributions to the vibrational transitions and nuclear magnetic resonance shieldings of helical osmocene. A…
Ab Initio Calculations of the Static and Dynamic Polarizability of BaOH
E. H. Prinsen, A. Borschevsky, S. Hoekstra +5
We present high-precision ab initio calculations of the static and dynamic polarizability of the barium monohydroxide (BaOH) molecule, using relativistic coupled-cluster th…
-odd effects in YbCu, YbAg and YbAu
Johan David Polet, Yuly Chamorro, Lukáš F. Pašteka +4
In this work, the molecular enhancement factors of the -odd interactions involving the electron electric dipole moment () and the scalar-pseudoscalar n…
Relativistic and quantum electrodynamics effects on NMR shielding tensors of Tl ( = H, F, Cl, Br, I, At) molecules
Karol Kozioł, I. Agustín Aucar, Konstantin Gaul +2
Results of relativistic calculations of nuclear magnetic resonance shielding tensors () for the thallium monocation (Tl), thallium hydride (TlH) and thallium halides (TlF, T…
Parity-violating nuclear spin-rotation and NMR shielding tensors in tetrahedral molecules
Ignacio Agustín Aucar, Yuly Andrea Chamorro Mena, Anastasia Borschevsky
In natural processes involving weak interactions, a violation of spatial parity conservation should appear. Its effects are expected to be observable in molecules using different s…
Relativistic relationship between nuclear-spin-dependent parity-violating NMR shielding and nuclear spin-rotation tensors
Ignacio Agustín Aucar, Mariano Tomás Colombo Jofré, Gustavo Adolfo Aucar
It is known that the nuclear-spin-dependent parity-violating contributions to the NMR shielding and the nuclear spin-rotation tensors ( and , respective…
Relativistic and QED corrections to one-bond indirect nulcear spin-spin couplings in X and X ions (X = Zn, Cd, Hg)
Mariano Colombo Jofré, Karol Kozioł, I. Agustín Aucar +3
The indirect nuclear spin-spin coupling tensor, , between mercury nuclei in Hg-containing systems can be of the order of few kHz and one of the largest measured. We cond…
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…