366 citations · 618 across the 6 of their papers we have counts for
6 papers
Spatial contributions to nuclear magnetic shieldings
Rahul Kumar Jinger, Heike Fliegl, Radovan Bast +3
We develop a methodology for calculating, analyzing and visualizing nuclear magnetic shielding densities, which are calculated from the current density via the Biot-Savart relation…
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…
An oxorhenium complex bearing a chiral cyclohexane-1-olato-2-thiolato ligand: synthesis, stereochemistry and theoretical study of parity violation vibrational frequency shifts
Nidal Saleh, Radovan Bast, Nicolas Vanthuyne +4
In our effort towards measuring the parity violation energy difference between two enantiomers, a simple chiral oxorhenium complex 5 bearing enantiopure 2-mercaptocyclohexan-1-ol h…
On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework
Malgorzata Olejniczak, Radovan Bast, Andre Severo Pereira Gomes
We report an implementation of the nuclear magnetic resonance (NMR) shielding (), isotope-independent indirect spin-spin coupling () and the magnetizability () tensors in…
A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations
Nidal Saleh, Samia Zrig, Thierry Roisnel +5
With their rich electronic, vibrational, rotational and hyperfine structure, molecular systems have the potential to play a decisive role in precision tests of fundamental physics.…
Progress toward a first observation of parity violation in chiral molecules by high-resolution laser spectroscopy
Benoît Darquié, Clara Stoeffler, Alexander Shelkovnikov +12
Parity violation (PV) effects in chiral molecules have so far never been experimentally observed. To take this challenge up, a consortium of physicists, chemists, theoreticians and…