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ReSpect: Relativistic spectroscopy DFT program package

The Journal of chemical physics, 2020-05, Vol.152 (18), p.184101-184101

2020

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The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals

The Journal of chemical physics, 2022-10, Vol.157 (16), p.164114-164114

2022

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Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure

The Journal of chemical physics, 2011-01, Vol.134 (4), p.044111-044111-8

2011

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Distinguishing "Through-Space" from "Through-Bonds" Contribution in Indirect Nuclear Spin-Spin Coupling: General Approaches Applied to Complex JPP and JPSe Scalar Couplings

Journal of the American Chemical Society, 2022-06, Vol.144 (24), p.10768-10784

2022

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An Evaluation of the Aromaticity of Inorganic Rings: Refined Evidence from Magnetic Properties

Journal of the American Chemical Society, 1997-12, Vol.119 (51), p.12669-12670

1997

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

Angewandte Chemie (International ed.), 2013-02, Vol.52 (9), p.2495-2498

International ed. in English, 2013

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Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties

Journal of chemical theory and computation, 2016-12, Vol.12 (12), p.5823-5833

2016

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Distinguishing “Through-Space” from “Through-Bonds” Contribution in Indirect Nuclear Spin–Spin Coupling: General Approaches Applied to Complex J PP and J PSe Scalar Couplings

Journal of the American Chemical Society, 2022-06, Vol.144 (24), p.10768-10784

2022

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Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

Journal of computational chemistry, 2002-06, Vol.23 (8), p.794-803

2002

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Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators

Journal of the American Chemical Society, 2000-09, Vol.122 (38), p.9206-9218

2000

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Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (51), p.14209-14219

2013

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Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach

The Journal of chemical physics, 2006-08, Vol.125 (5), p.054110-054110

2006

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

The Journal of chemical physics, 2010-04, Vol.132 (15), p.154101-154101-8

2010

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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

The Journal of chemical physics, 2008-03, Vol.128 (10), p.104101-104101

2008

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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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Phosphine and Selenoether peri-Substituted Acenaphthenes and Their Transition-Metal Complexes: Structural and NMR Investigations

Inorganic chemistry, 2023-10, Vol.62 (39), p.16084-16100

2023

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Nuclear Scalar Spin−Spin Couplings and Geometries of Hydrogen Bonds

Journal of the American Chemical Society, 2000-03, Vol.122 (9), p.1979-1988

2000

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The Relativistic Effects on the Carbon–Carbon Coupling Constants Mediated by a Heavy Atom

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-07, Vol.120 (28), p.5624-5634

2016

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Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g -tensor and hyperfine tensor

The Journal of chemical physics, 2006-02, Vol.124 (8), p.084108-084108-8

2006

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Density Functional Calculations of Electronic g-Tensors for Semiquinone Radical Anions. The Role of Hydrogen Bonding and Substituent Effects

Journal of the American Chemical Society, 2002-03, Vol.124 (11), p.2709-2722

2002

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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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Visualization of Electron Paramagnetic Resonance Hyperfine Structure Coupling Pathways

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-05, Vol.121 (18), p.3580-3587

2017

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Dihydrogen contacts observed by through-space indirect NMR coupling

Chemical science (Cambridge), 2018-10, Vol.9 (38), p.7437-7446

2018

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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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ReSpect: Relativistic spectroscopy DFT program package

The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals

Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure

Distinguishing "Through-Space" from "Through-Bonds" Contribution in Indirect Nuclear Spin-Spin Coupling: General Approaches Applied to Complex JPP and JPSe Scalar Couplings

An Evaluation of the Aromaticity of Inorganic Rings: Refined Evidence from Magnetic Properties

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

Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties

Distinguishing “Through-Space” from “Through-Bonds” Contribution in Indirect Nuclear Spin–Spin Coupling: General Approaches Applied to Complex J PP and J PSe Scalar Couplings

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators

Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems

Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach

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

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

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

Phosphine and Selenoether peri-Substituted Acenaphthenes and Their Transition-Metal Complexes: Structural and NMR Investigations

Nuclear Scalar Spin−Spin Couplings and Geometries of Hydrogen Bonds

The Relativistic Effects on the Carbon–Carbon Coupling Constants Mediated by a Heavy Atom

Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g -tensor and hyperfine tensor

Density Functional Calculations of Electronic g-Tensors for Semiquinone Radical Anions. The Role of Hydrogen Bonding and Substituent Effects

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

Visualization of Electron Paramagnetic Resonance Hyperfine Structure Coupling Pathways

Dihydrogen contacts observed by through-space indirect NMR coupling

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

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