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Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework

Chemical physics letters, 2010-03, Vol.488 (1), p.94-97

2010

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A Study of Through-Space and Through-Bond J PP Coupling in a Rigid Nonsymmetrical Bis(phosphine) and Its Metal Complexes

Inorganic chemistry, 2018-03, Vol.57 (6), p.3387-3398

2018

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Energy anisotropy as a function of the direction of spin magnetization for a doublet system

The Journal of chemical physics, 2016-11, Vol.145 (17), p.174108-174108

2016

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Relativistic calculations of electric field gradients using the Douglas–Kroll method

Chemical physics letters, 2002-07, Vol.361 (3), p.231-236

2002

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Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

The Journal of chemical physics, 2015-03, Vol.142 (11), p.114102-114102

2015

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Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component relativistic scheme

Journal of computational chemistry, 2014-09, Vol.35 (23), p.1725-1737

2014

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Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: validation on 3d metallocenes

The Journal of chemical physics, 2007-01, Vol.126 (2), p.024107-024107

2007

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Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin–spin coupling tensors in the matrix Dirac–Kohn–Sham framework

Chemical physics, 2009-02, Vol.356 (1-3), p.236-242

2009

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Relativistic two-component calculations of electronic g-tensors that include spin polarization

The Journal of chemical physics, 2005-12, Vol.123 (24), p.244103-244103

2005

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Illumination of the effect of the overlap of lone-pairs on indirect nuclear spin―spin coupling constants

Physical chemistry chemical physics : PCCP, 2011-09, Vol.13 (35), p.16015-16021

2011

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Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: Does a natural gauge-origin for spherical atoms exist?

The Journal of chemical physics, 2011-02, Vol.134 (8), p.086101-086101-2

2011

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Visualization of Nuclear Spin-Spin Coupling Pathways by Real-Space Functions

Angewandte Chemie (International ed.), 2003-09, Vol.42 (36), p.4335-4338

2003

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Scalar relativistic calculations of hyperfine coupling tensors using the Douglas-Kroll-Hess method with a finite-size nucleus model

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (35), p.4079-4085

2006

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Interpretation of Indirect Nuclear Spin−Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-06, Vol.114 (24), p.6689-6700

2010

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Quantum Chemical Investigation of Hyperfine Coupling Constants on First Coordination Sphere Water Molecule of Gadolinium(III) Aqua Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-12, Vol.109 (48), p.10997-11005

2005

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Relativistic two-component calculations of electronic g-tensor for oxo-molybdenum(V) and oxo-tungsten(V) complexes: The important role of higher-order spin-orbit contributions

Chemical physics, 2009-02, Vol.356 (1-3), p.229-235

2009

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Scalar relativistic calculations of hyperfine coupling tensors using the Douglas–Kroll–Hess method

Chemical physics letters, 2004-10, Vol.396 (4), p.268-276

2004

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Nuclear Magnetic Resonance Shielding Tensors Calculated with a Sum-over-States Density Functional Perturbation Theory

Journal of the American Chemical Society, 1994-06, Vol.116 (13), p.5898-5908

1994

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Understanding the Conformational Dependence of Spin-Spin Coupling Constants: Through-Bond and Through-Space J(31P,31P) Coupling in Tetraphosphane-1,4-diides [M(L)x]2[P4R4]

Chemistry : a European journal, 2005-04, Vol.11 (9), p.2773-2782

2005

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Weak Te,Te Interactions through the Looking Glass of NMR Spin–Spin Coupling

Angewandte Chemie, 2013-02, Vol.125 (9), p.2555-2558

2013

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The Effect of Lewis Bases on the 13C NMR of Iodoalkynes

Journal of the American Chemical Society, 2002-01, Vol.124 (3), p.370-371

2002

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Nuclear magnetic resonance spin–spin coupling constants from density functional theory: Problems and results

The Journal of chemical physics, 1996-11, Vol.105 (19), p.8793-8800

1996

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Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation

Journal of chemical theory and computation, 2015-03, Vol.11 (3), p.980-991

2015

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Spin-orbit correction to NMR shielding constants from density functional theory

Chemical physics letters, 1996-10, Vol.261 (3), p.335-345

1996

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Validation study of meta-GGA functionals and of a model exchange–correlation potential in density functional calculations of EPR parameters

Physical chemistry chemical physics : PCCP, 2002, Vol.4 (22), p.5467-5474

2002

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Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework

A Study of Through-Space and Through-Bond J PP Coupling in a Rigid Nonsymmetrical Bis(phosphine) and Its Metal Complexes

Energy anisotropy as a function of the direction of spin magnetization for a doublet system

Relativistic calculations of electric field gradients using the Douglas–Kroll method

Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component relativistic scheme

Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: validation on 3d metallocenes

Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin–spin coupling tensors in the matrix Dirac–Kohn–Sham framework

Relativistic two-component calculations of electronic g-tensors that include spin polarization

Illumination of the effect of the overlap of lone-pairs on indirect nuclear spin―spin coupling constants

Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: Does a natural gauge-origin for spherical atoms exist?

Visualization of Nuclear Spin-Spin Coupling Pathways by Real-Space Functions

Scalar relativistic calculations of hyperfine coupling tensors using the Douglas-Kroll-Hess method with a finite-size nucleus model

Interpretation of Indirect Nuclear Spin−Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals

Quantum Chemical Investigation of Hyperfine Coupling Constants on First Coordination Sphere Water Molecule of Gadolinium(III) Aqua Complexes

Relativistic two-component calculations of electronic g-tensor for oxo-molybdenum(V) and oxo-tungsten(V) complexes: The important role of higher-order spin-orbit contributions

Scalar relativistic calculations of hyperfine coupling tensors using the Douglas–Kroll–Hess method

Nuclear Magnetic Resonance Shielding Tensors Calculated with a Sum-over-States Density Functional Perturbation Theory

Understanding the Conformational Dependence of Spin-Spin Coupling Constants: Through-Bond and Through-Space J(31P,31P) Coupling in Tetraphosphane-1,4-diides [M(L)x]2[P4R4]

Weak Te,Te Interactions through the Looking Glass of NMR Spin–Spin Coupling

The Effect of Lewis Bases on the 13C NMR of Iodoalkynes

Nuclear magnetic resonance spin–spin coupling constants from density functional theory: Problems and results

Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation

Spin-orbit correction to NMR shielding constants from density functional theory

Validation study of meta-GGA functionals and of a model exchange–correlation potential in density functional calculations of EPR parameters

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