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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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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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Stacking disorder in ice I

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (1), p.6-76

2015

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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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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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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 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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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Assessing chemistry schemes and constraints in air quality models used to predict ozone in London against the detailed Master Chemical Mechanism

Faraday discussions, 2016-01, Vol.189, p.589-616

2016

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ReSpect: Relativistic spectroscopy DFT program package

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

Stacking disorder in ice I

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Assessing chemistry schemes and constraints in air quality models used to predict ozone in London against the detailed Master Chemical Mechanism

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