Lista de obras - Trond Saue - Dominio Público Uruguay

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

artículo científico publicado en 2009

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

artículo científico publicado en 2016

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

artículo científico publicado en 2011

4-component relativistic molecular response calculations

artículo científico publicado en 2006

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

artículo científico publicado en 2013

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

artículo científico publicado en 2012

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

artículo científico publicado en 2015

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

artículo científico publicado en 1998

Ab initioStudy ofPT-Odd Interactions in Thallium Fluoride

artículo científico publicado en 1997

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

artículo científico publicado en 2005

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

artículo científico publicado en 2007

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

artículo científico publicado en 2017

Analysis of parity violation in chiral molecules

artículo científico publicado en 2010

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

artículo científico publicado en 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

artículo científico publicado en 2012

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

artículo científico publicado en 2020

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

artículo científico publicado en 2015

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

artículo científico publicado en 2006

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

artículo científico publicado en 2003

Chapter 7 Post Dirac-Hartree-Fock methods—properties

artículo científico publicado en 2002

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

artículo científico publicado en 2010

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

artículo científico publicado en 1997

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

artículo científico publicado en 2014

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

artículo científico publicado en 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

artículo científico publicado en 2008

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 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)]

artículo científico publicado en 2012

Extensive relativistic calculations on the palladium hydride molecule

artículo científico publicado en 1997

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

artículo científico publicado en 2017

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

artículo científico publicado en 2016

Four-component relativistic Kohn-Sham theory

artículo científico publicado en 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).

artículo científico publicado en 2014

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

artículo científico publicado en 2000

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

artículo científico publicado en 2013

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

artículo científico publicado en 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

artículo científico publicado en 2020

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

artículo científico publicado en 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

artículo científico publicado en 2003

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

artículo científico publicado en 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

artículo científico publicado en 2012

Nuclear size effects in vibrational spectra

artículo científico publicado en 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)

artículo científico publicado en 2003

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

artículo científico publicado en 2006

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

artículo científico publicado en 2006

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

artículo científico publicado en 2006

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

artículo científico publicado en 2010

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

artículo científico publicado en 2008

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

artículo científico publicado en 1999

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

artículo científico publicado en 2012

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

artículo científico publicado en 2005

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

artículo científico publicado en 2015

Relativistic Hamiltonians for Chemistry: A Primer ⬇️

artículo científico publicado el 11 de noviembre de 2011

Relativistic Hamiltonians for chemistry

artículo científico publicado en 2012

Relativistic Models for the Electronic Structure of Atoms and Molecules

artículo científico publicado en 2015

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

artículo científico publicado en 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).

artículo científico publicado en 2010

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

artículo científico publicado en 1996

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

artículo científico publicado en 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+).

artículo científico publicado en 2006

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

artículo científico publicado en 2009

Rotationally averaged linear absorption spectra beyond the electric-dipole approximation

artículo científico publicado en 2016

Spin-Interactions and the Non-relativistic Limit of Electrodynamics

artículo científico publicado en 2005

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

artículo científico publicado en 2008

Strong enhancement of parity violation effects in chiral uranium compounds

artículo científico publicado en 2014

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

The DIRAC code for relativistic molecular calculations

artículo científico publicado en 2020

The Dalton quantum chemistry program system

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado en 2006

The molecular mean-field approach for correlated relativistic calculations

artículo científico publicado en 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

artículo científico publicado en 2005

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

artículo científico publicado en 2014

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

artículo científico publicado en 1999

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

artículo científico publicado en 2011

Lista de obras de 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