We have employed the Douglas-Kroll-Hess approximation to derive the perturbative Hamiltonians involved in the calculation of NMR spin-spin couplings in molecules containing heavy elements. We have applied this two-component quasirelativistic approach using finite perturbation theory in combination with a generalized Kohn-Sham code that includes the spin-orbit interaction self-consistently and works with Hartree-Fock and both pure and hybrid density functionals. We present numerical results for one-bond spin-spin couplings in the series of tetrahydrides C H4, Si H4, Ge H4, and Sn H4. Our two-component Hartree-Fock results are in good agreement with four-component Dirac-Hartree-Fock calculations, although a density-functional treatment better...
The performance of hybrid density functional theory for the calculation of indirect nuclear spin–spi...
Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group ...
Locally dense basis set were developed for correlated ab initio calculations of vicinal fluorine fl...
The aug-cc-pVTZ-J series of basis sets for indirect nuclear spin-spin coupling constants has been ex...
We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors...
Hydrogen-bond-transmitted indirect nuclear spin–spin coupling constants have been calculated by line...
International audienceA noncanonical coupled perturbed Kohn–Sham density functional theory (KS-DFT)/...
The spin of an electron often misleadingly interpreted as the classical rotationof a particle. The q...
International audienceWe report an implementation of the nuclear magnetic resonance (NMR) shielding ...
The NMR chemical shifts and indirect spin-spin coupling constants of 12 molecules containing 29Si, 7...
This thesis presents quantum chemical calculations, applications of the response function formalism ...
This thesis presents quantum chemical calculations, applications of the response function formalism ...
The NMR spectroscopic parameters are largely influenced by relativistic effects. They are highly dep...
Several DFT exchange-correlation functionals were used to calculate one-bond carbon-hydrogen spin-sp...
In Part I infinitesimal self-consistent field Hartree-Fock perturbation theory is applied to the cal...
The performance of hybrid density functional theory for the calculation of indirect nuclear spin–spi...
Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group ...
Locally dense basis set were developed for correlated ab initio calculations of vicinal fluorine fl...
The aug-cc-pVTZ-J series of basis sets for indirect nuclear spin-spin coupling constants has been ex...
We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors...
Hydrogen-bond-transmitted indirect nuclear spin–spin coupling constants have been calculated by line...
International audienceA noncanonical coupled perturbed Kohn–Sham density functional theory (KS-DFT)/...
The spin of an electron often misleadingly interpreted as the classical rotationof a particle. The q...
International audienceWe report an implementation of the nuclear magnetic resonance (NMR) shielding ...
The NMR chemical shifts and indirect spin-spin coupling constants of 12 molecules containing 29Si, 7...
This thesis presents quantum chemical calculations, applications of the response function formalism ...
This thesis presents quantum chemical calculations, applications of the response function formalism ...
The NMR spectroscopic parameters are largely influenced by relativistic effects. They are highly dep...
Several DFT exchange-correlation functionals were used to calculate one-bond carbon-hydrogen spin-sp...
In Part I infinitesimal self-consistent field Hartree-Fock perturbation theory is applied to the cal...
The performance of hybrid density functional theory for the calculation of indirect nuclear spin–spi...
Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group ...
Locally dense basis set were developed for correlated ab initio calculations of vicinal fluorine fl...