NMR shielding constants in SeH2 and TeH2

Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations

(2013) Andrew M. Teale et al.   JOURNAL OF CHEMICAL PHYSICS

The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the 119Sn Absolute Shielding

(2013) Elena Malkin et al.   Journal of Physical Chemistry Letters

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

(2012) Trygve Helgaker et al.   CHEMICAL REVIEWS

Spin in density-functional theory

(2012) Christoph R. Jacob et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis

(2012) Małgorzata Olejniczak et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear charge-distribution effects on the NMR spectroscopy parameters

(2012) Alejandro F. Maldonado et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei

(2012) Ignacio A. Aucar et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear Magnetic Shielding for Hydrogen in Selected Isolated Molecules

(2012) Piotr Garbacz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Scalar Relativistic Computations of Nuclear Magnetic Shielding andg-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals

(2011) Fredy Aquino et al.   Journal of Chemical Theory and Computation

NMR Shielding Constants in PH3, Absolute Shielding Scale, and the Nuclear Magnetic Moment of31P

(2011) Perttu Lantto et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab initio study of NMR shielding constants and spin-rotation constants in N, P and As diatomic molecules

(2011) Andrej Antušek et al.   Computational and Theoretical Chemistry

Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals

(2010) Stanislav Komorovský et al.   JOURNAL OF CHEMICAL PHYSICS

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

(2009) Radovan Bast et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessment of different approaches

(2009) Lan Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory

(2009) Miroslav Iliaš et al.   JOURNAL OF CHEMICAL PHYSICS

The UKB prescription and the heavy atom effects on the nuclear magnetic shielding of vicinal heavy atoms

(2009) Alejandro F. Maldonado et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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 equation

(2008) Stanislav Komorovský et al.   JOURNAL OF CHEMICAL PHYSICS