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Transmission of spin-polarization by π-orbitals: an approach to assessing its effect on NMR spin-spin coupling and EPR hyperfine structure

Physical chemistry chemical physics : PCCP, 2022-10, Vol.24 (39), p.2439-2449

2022

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Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks

Molecular physics, 2017-01, Vol.115 (1-2), p.75-89

2017

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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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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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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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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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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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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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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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Calculation of spin—spin coupling constants using density functional theory

Chemical physics letters, 1994-04, Vol.221 (1), p.91-99

1994

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Visualization of the four-component g-tensor density as a three-dimensional function

Chemical physics letters, 2015-09, Vol.636, p.46-50

2015

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Calculation of ligand NMR chemical shifts in transition-metal complexes using ab initio effective-core potentials and density functional theory

Chemical physics letters, 1995-03, Vol.235 (3), p.382-388

1995

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Anisotropy of chemical shift and J coupling for P-31 and Se-77 in trimethyl and triphenyl phosphine selenides

Solid state nuclear magnetic resonance, 1998-11, Vol.13 (1), p.71-85

1998

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35/37Cl NMR chemical shifts and nuclear quadrupole couplings for some small chlorine compounds: experimental and theoretical study

Chemical physics letters, 1996-08, Vol.258 (3), p.330-335

1996

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The backbone 15N chemical shift tensor of the gramicidin channel. A molecular dynamics and density functional study

Chemical physics letters, 1995-06, Vol.239 (1), p.186-194

1995

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Experimental and Theoretical 31P and 77Se Nuclear Magnetic Shielding Tensors for Bis(dineopentoxyphosphorothioyl) Diselenide

Solid state nuclear magnetic resonance, 2000-02, Vol.17 (1-4), p.22-38

2000

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The Addition Reactions of Pyrrolecarbodithioates to Activated Alkenes and Alkynes

Synthesis (Stuttgart), 2001, Vol.2001 (2), p.0293-0299

2001

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Transmission of spin-polarization by π-orbitals: an approach to assessing its effect on NMR spin-spin coupling and EPR hyperfine structure

Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks

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

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

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

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

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

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

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

Calculation of spin—spin coupling constants using density functional theory

Visualization of the four-component g-tensor density as a three-dimensional function

Calculation of ligand NMR chemical shifts in transition-metal complexes using ab initio effective-core potentials and density functional theory

Anisotropy of chemical shift and J coupling for P-31 and Se-77 in trimethyl and triphenyl phosphine selenides

35/37Cl NMR chemical shifts and nuclear quadrupole couplings for some small chlorine compounds: experimental and theoretical study

The backbone 15N chemical shift tensor of the gramicidin channel. A molecular dynamics and density functional study

Experimental and Theoretical 31P and 77Se Nuclear Magnetic Shielding Tensors for Bis(dineopentoxyphosphorothioyl) Diselenide

The Addition Reactions of Pyrrolecarbodithioates to Activated Alkenes and Alkynes

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