List of works - Trond Saue

4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds

scientific article published in February 2009

4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO2(2+), OUN(+) and UN2.

scientific article published on 15 February 2016

4-Component relativistic magnetically induced current density using London atomic orbitals

scientific article published in 2011

4-component relativistic molecular response calculations

scientific article published on 27 October 2006

A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations ⬇️

scientific article

A fully relativistic Dirac–Hartree–Fock and second-order Mo/ller–Plesset study of the lanthanide and actinide contraction

article published in 1998

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

scientific article

A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers

scientific article published in 2015

Ab initioDirac-Hartree-Fock calculations of chemical properties andPT-odd effects in thallium fluoride

scientific article published in February 1998

Ab initioStudy ofPT-Odd Interactions in Thallium Fluoride

scientific article published in September 1997

An ab initio study of the electronic spectrum of Zn2 including spin–orbit coupling

scientific article published in April 2005

An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation

scientific article published on 14 February 2007

An oxorhenium complex bearing a chiral cyclohexane-1-olato-2-thiolato ligand: Synthesis, stereochemistry, and theoretical study of parity violation vibrational frequency shifts

scientific article

Analysis of parity violation in chiral molecules

scientific article

Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling

scientific article published in November 2016

Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation

Atomic C 6 dispersion coefficients: a four-component relativistic Kohn–Sham study

scientific article published on 10 August 2012

Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory

scientific article published on 01 May 2020

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation.

scientific article

Bonding analysis using localized relativistic orbitals: water, the ultrarelativistic case and the heavy homologues H2X (X = Te, Po, eka-Po).

scientific article published in April 2006

Bonding in the homologous series CsAu, CsAg, and CsCu studied at the 4-component density functional theory and coupled cluster levels

scientific article published on 8 November 2003

Chapter 7 Post Dirac-Hartree-Fock methods—properties

scientific article published in 2002

Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study

scientific article

Clt2p–photoelectron spectrum of HCl studied by fully relativistic, self-consistent-field, and configuration-interaction calculations

scientific article published in April 1997

Correction: Strong enhancement of parity violation effects in chiral uranium compounds

scientific article published in 2014

Cu63andAu197nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange

scientific article published on 25 September 2007

Diatomic molecules between very heavy elements of group 13 and group 17: A study of relativistic effects on bonding

Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study

scientific article

Direct relativistic MP2: properties of ground state CuF, AgF and AuF

scientific article published on 13 October 1997

Electric field effects on the shielding constants of noble gases: A four-component relativistic Hartree-Fock study

scientific article published on 01 August 2004

Electron correlation within the relativistic no-pair approximation.

scientific article published in August 2016

Equation-of-motion coupled-cluster theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states

scientific article published on 7 November 2018

Erratum: “A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis” [J. Chem. Phys. 136, 014108 (2012)]

scientific article published on 21 June 2012

Extensive relativistic calculations on the palladium hydride molecule

scientific article published on 8 October 1997

Foreword for the special issue of Molecular Physics in honour of Hans Jørgen Aagaard Jensen

scientific article published on 4 January 2017

Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins

scientific article published on 15 March 2016

Four-component relativistic Kohn-Sham theory

scientific article published on 01 June 2002

Four-component relativistic calculations in solution with the polarizable continuum model of solvation: theory, implementation, and application to the group 16 dihydrides H2X (X = O, S, Se, Te, Po).

scientific article published on 16 December 2014

Fully relativistic configuration-interaction calculations on the vibrational and electronic structure of the2p−1→3p(π,σ)−2normal Auger-electron spectrum of HCl

scientific article published on 11 August 2000

Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory

scientific article published on 30 May 2013

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

scientific article published on 28 September 2009

Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules

Ground and excited electronic states of AuH2via detachment energies on AuH2- using state-of-the-art relativistic calculations

scientific article published on 18 November 2020

Linear complex polarization propagator in a four-component Kohn-Sham framework.

scientific article published in August 2010

Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2

article published in 2005

Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers

scientific article published on 8 January 2003

Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parameters

scientific article published on 01 February 2007

Molecular relativistic calculations of the electric field gradients at the nuclei in the hydrogen halides

Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury

article

Nuclear size effects in rotational spectra: A tale with a twist

scientific article published in June 2012

Nuclear size effects in vibrational spectra

scientific article published on 24 May 2016

On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties

On the performance of four-component relativistic density functional theory: Spectroscopic constants and dipole moments of the diatomics HX and XY (X,Y=F, Cl, Br, and I)

scientific article published on 15 June 2003

On the variational inclusion of vacuum polarization in 4-component relativistic molecular calculations

scientific article published on 27 October 2006

Parity Non-Conservation and NMR Observables within the 4-Component Relativistic Framework

scientific article published on 27 October 2006

Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: A four-component relativistic study

scientific article published on 14 August 2006

Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy

scientific article

Quadratic response functions in the relativistic four-component Kohn-Sham approximation

scientific article

Quaternion symmetry in relativistic molecular calculations: The Dirac–Hartree–Fock method

scientific article published on 8 October 1999

Range-separated density functional theory: A 4-component relativistic study of the rare gas dimers He2, Ne2, Ar2, Kr2, Xe2, Rn2 and Uuo2

scientific article published in February 2012

Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy

scientific article published on 4 May 2005

Relativistic All-Electron Approaches to the Study of f Element Chemistry

scientific article published on 20 February 2015

Relativistic Hamiltonians for Chemistry: A Primer

scientific article published on 11 November 2011

Relativistic Hamiltonians for chemistry

scientific article published in 2012

Relativistic Models for the Electronic Structure of Atoms and Molecules

scientific article published in 2015

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

scientific article published in 2009

Relativistic effects on the bonding of heavy and superheavy hydrogen halides

article

Relativistic four- and two-component calculations of parity violation effects in chiral tungsten molecules of the form NWXYZ (X, Y, Z = H, F, Cl, Br, or I).

scientific article

Relativistic four-component calculations of indirect nuclear spin–spin couplings in MH4 (M=C, Si, Ge, Sn, Pb) and Pb(CH3)3H

article

Relativistic four‐component multiconfigurational self‐consistent‐field theory for molecules: Formalism

scientific article published on 15 March 1996

Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond

scientific article published on 29 October 2018

Relativistic quantum chemistry on quantum computers

scholarly article by Libor Veis et al published 23 March 2012 in Physical Review A

Relativistic second-order many-body and density-functional theory for the parity-violation contribution to theC‐Fstretching mode in CHFClBr

article by Peter Schwerdtfeger et al published 10 January 2005 in Physical Review A

Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (M(p+) = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+).

scientific article published in January 2006

Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn–Sham density functional theory level

scientific article published on 14 January 2009

Rotationally averaged linear absorption spectra beyond the electric-dipole approximation

scientific article published on 8 June 2016

Spin-Interactions and the Non-relativistic Limit of Electrodynamics

scientific article published in 2005

Static and Frequency-Dependent Dipole–Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study

scientific article published on 01 February 2008

Strong enhancement of parity violation effects in chiral uranium compounds

scientific article published on August 2014

The 4-component random phase approximation method applied to the calculation of frequency-dependent dipole polarizabilities

The DIRAC code for relativistic molecular calculations

scientific article published on 01 May 2020

The Dalton quantum chemistry program system

scientific article (publication date: May 2014)

The electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited states

The electronic structure of the triiodide ion from relativistic correlated calculations: a comparison of different methodologies

scientific article published in August 2010

The frequency-dependent dipole polarizability of the mercury dimer from four-component relativistic density-functional theory

scientific article published on 28 January 2006

The molecular mean-field approach for correlated relativistic calculations.

scientific article published in September 2009

The quadrupole moment of the 3∕2+ nuclear ground state of Au197 from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state

scientific article published on 22 March 2005

Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates

scientific article published in 2014

Theoretical studies of the actinides: method calibration for the UO22+ and PuO22+ ions

scientific article published in February 1999

Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods

scientific article published on 01 September 2011

List of works by Trond Saue

4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds

4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO2(2+), OUN(+) and UN2.

4-Component relativistic magnetically induced current density using London atomic orbitals

4-component relativistic molecular response calculations

A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations ⬇️

A fully relativistic Dirac–Hartree–Fock and second-order Mo/ller–Plesset study of the lanthanide and actinide contraction

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

A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers

Ab initioDirac-Hartree-Fock calculations of chemical properties andPT-odd effects in thallium fluoride

Ab initioStudy ofPT-Odd Interactions in Thallium Fluoride

An ab initio study of the electronic spectrum of Zn2 including spin–orbit coupling

An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation

An oxorhenium complex bearing a chiral cyclohexane-1-olato-2-thiolato ligand: Synthesis, stereochemistry, and theoretical study of parity violation vibrational frequency shifts

Analysis of parity violation in chiral molecules

Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling

Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation

Atomic C 6 dispersion coefficients: a four-component relativistic Kohn–Sham study

Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation.

Bonding analysis using localized relativistic orbitals: water, the ultrarelativistic case and the heavy homologues H2X (X = Te, Po, eka-Po).

Bonding in the homologous series CsAu, CsAg, and CsCu studied at the 4-component density functional theory and coupled cluster levels

Chapter 7 Post Dirac-Hartree-Fock methods—properties

Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study

Clt2p–photoelectron spectrum of HCl studied by fully relativistic, self-consistent-field, and configuration-interaction calculations

Correction: Strong enhancement of parity violation effects in chiral uranium compounds

Cu63andAu197nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange

Diatomic molecules between very heavy elements of group 13 and group 17: A study of relativistic effects on bonding

Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study

Direct relativistic MP2: properties of ground state CuF, AgF and AuF

Electric field effects on the shielding constants of noble gases: A four-component relativistic Hartree-Fock study

Electron correlation within the relativistic no-pair approximation.

Equation-of-motion coupled-cluster theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states

Erratum: “A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis” [J. Chem. Phys. 136, 014108 (2012)]

Extensive relativistic calculations on the palladium hydride molecule

Foreword for the special issue of Molecular Physics in honour of Hans Jørgen Aagaard Jensen

Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins

Four-component relativistic Kohn-Sham theory

Four-component relativistic calculations in solution with the polarizable continuum model of solvation: theory, implementation, and application to the group 16 dihydrides H2X (X = O, S, Se, Te, Po).

Fully relativistic configuration-interaction calculations on the vibrational and electronic structure of the2p−1→3p(π,σ)−2normal Auger-electron spectrum of HCl

Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory

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

Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules

Ground and excited electronic states of AuH2via detachment energies on AuH2- using state-of-the-art relativistic calculations

Linear complex polarization propagator in a four-component Kohn-Sham framework.

Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2

Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers

Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parameters

Molecular relativistic calculations of the electric field gradients at the nuclei in the hydrogen halides

Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury

Nuclear size effects in rotational spectra: A tale with a twist

Nuclear size effects in vibrational spectra

On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties

On the performance of four-component relativistic density functional theory: Spectroscopic constants and dipole moments of the diatomics HX and XY (X,Y=F, Cl, Br, and I)

On the variational inclusion of vacuum polarization in 4-component relativistic molecular calculations

Parity Non-Conservation and NMR Observables within the 4-Component Relativistic Framework

Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: A four-component relativistic study

Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy

Quadratic response functions in the relativistic four-component Kohn-Sham approximation

Quaternion symmetry in relativistic molecular calculations: The Dirac–Hartree–Fock method

Range-separated density functional theory: A 4-component relativistic study of the rare gas dimers He2, Ne2, Ar2, Kr2, Xe2, Rn2 and Uuo2

Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy

Relativistic All-Electron Approaches to the Study of f Element Chemistry

Relativistic Hamiltonians for Chemistry: A Primer

Relativistic Hamiltonians for chemistry

Relativistic Models for the Electronic Structure of Atoms and Molecules

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

Relativistic effects on the bonding of heavy and superheavy hydrogen halides

Relativistic four- and two-component calculations of parity violation effects in chiral tungsten molecules of the form NWXYZ (X, Y, Z = H, F, Cl, Br, or I).

Relativistic four-component calculations of indirect nuclear spin–spin couplings in MH4 (M=C, Si, Ge, Sn, Pb) and Pb(CH3)3H

Relativistic four‐component multiconfigurational self‐consistent‐field theory for molecules: Formalism

Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond

Relativistic quantum chemistry on quantum computers

Relativistic second-order many-body and density-functional theory for the parity-violation contribution to theC‐Fstretching mode in CHFClBr

Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (M(p+) = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+).

Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn–Sham density functional theory level

Rotationally averaged linear absorption spectra beyond the electric-dipole approximation

Spin-Interactions and the Non-relativistic Limit of Electrodynamics

Static and Frequency-Dependent Dipole–Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study

Strong enhancement of parity violation effects in chiral uranium compounds