Theory and computation of nuclear magnetic resonance parameters
J Vaara - Physical Chemistry Chemical Physics, 2007 - pubs.rsc.org
The art of quantum chemical electronic structure calculation has over the last 15 years
reached a point where systematic computational studies of magnetic response properties …
reached a point where systematic computational studies of magnetic response properties …
An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
The authors report the implementation of a simple one-step method for obtaining an infinite-
order two-component (IOTC) relativistic Hamiltonian using matrix algebra. They apply the …
order two-component (IOTC) relativistic Hamiltonian using matrix algebra. They apply the …
Theoretical grounds of relativistic methods for calculation of spin–spin coupling constants in nuclear magnetic resonance spectra
IL Rusakova, YY Rusakov… - Russian Chemical Reviews, 2016 - iopscience.iop.org
The theoretical grounds of the modern relativistic methods for quantum chemical calculation
of spin–spin coupling constants in nuclear magnetic resonance spectra are considered …
of spin–spin coupling constants in nuclear magnetic resonance spectra are considered …
A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn …
A fully relativistic method for calculation of nuclear magnetic shielding tensors with a
restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham …
restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham …
A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis
We report the implementation of nuclear magnetic resonance (NMR) shielding tensors
within the four-component relativistic Kohn–Sham density functional theory including non …
within the four-component relativistic Kohn–Sham density functional theory including non …
Ab initio calculations of NMR chemical shifts
The nuclear magnetic resonance chemical shift is one of the most powerful properties
available for structure determination at the molecular level. A review of advances made in …
available for structure determination at the molecular level. A review of advances made in …
Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations
Various kinetic balances for constructing appropriate basis sets in four-component
relativistic calculations are examined in great detail. These include the well-known restricted …
relativistic calculations are examined in great detail. These include the well-known restricted …
Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory
The use of perturbation-dependent London atomic orbitals, also called gauge including
atomic orbitals, has proven efficient for calculations of NMR shielding constants and other …
atomic orbitals, has proven efficient for calculations of NMR shielding constants and other …
Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: A comparison of three relativistic computational methods
We investigate the importance of relativistic effects on NMR shielding constants and
chemical shifts of linear HgL 2 (L= Cl, Br, I, CH 3) compounds using three different relativistic …
chemical shifts of linear HgL 2 (L= Cl, Br, I, CH 3) compounds using three different relativistic …
Fully relativistic theories and methods for NMR parameters
Nuclear magnetic shielding and spin–spin coupling constants are intrinsically all-electron
relativistic properties and demand in principle fully relativistic treatments. Here, the magnetic …
relativistic properties and demand in principle fully relativistic treatments. Here, the magnetic …