T. Saue

发表

DALTON2013 { Dalton Program Manual

Kristian O. Sylvester-Hvid, Jógvan Magnus Haugaard Olsen, J. Olsen, 2013 .

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

T. Helgaker, P. Salek, T. Saue, 2005 .

Dalton, a molecular electronic structure program

Paweł Sałek, Elias Rudberg, Trygve Helgaker, 2005 .

Relativistic Hamiltonians for chemistry

T. Saue, 2012 .

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

T. Saue, O. Kullie, 2012 .

The Dalton quantum chemistry program system

Luca Frediani, Thomas Kjærgaard, Trygve Helgaker, 2013, Wiley interdisciplinary reviews. Computational molecular science.

Relativistic quantum chemistry on quantum computers

Lucas Visscher, Stefan Knecht, Libor Veis, 2011, 1111.3490.

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

P. Norman, T. Saue, David Sulzer, 2012 .

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

Radovan Bast, T. Saue, H. Jensen, 2013 .

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

S. Knecht, T. Saue, H. Jensen, 2018, Nature Chemistry.

AB INITIO DIRAC-HARTREE-FOCK CALCULATIONS OF CHEMICAL PROPERTIES AND PT-ODD EFFECTS IN THALLIUM FLUORIDE

H. Quiney, T. Saue, J. K. Laerdahl, 1998 .

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).

P. Schwerdtfeger, T. Saue, D. Figgen, 2010, The Journal of chemical physics.

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).

Roberto Di Remigio, L. Frediani, Radovan Bast, 2015, The journal of physical chemistry. A.

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

P. Norman, Radovan Bast, T. Saue, 2009, The Journal of chemical physics.

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

P. Norman, T. Saue, Johan Henriksson, 2008, The Journal of chemical physics.

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

L. Visscher, T. Saue, H. Jensen, 1999 .

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

L. Visscher, T. Enevoldsen, T. Saue, 1998 .

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

L. Visscher, T. Saue, 2015 .

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

T. Saue, J. Heully, C. Marsden, 1999 .

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

L. Visscher, T. Saue, J. Oddershede, 1997 .

Full four‐component relativistic calculations of NMR shielding and indirect spin–spin coupling tensors in hydrogen halides

Hans Jørgen Aa Jensen, L. Visscher, T. Enevoldsen, 1999 .

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

L. Visscher, T. Enevoldsen, T. Saue, 2000 .

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

Radovan Bast, T. Saue, David Sulzer, 2011, Physical chemistry chemical physics : PCCP.

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

M. Pecul, K. Ruud, A. Rizzo, 2004, The Journal of chemical physics.

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

P. Norman, T. Saue, T. Fransson, 2016, Journal of chemical theory and computation.

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

Pekka Manninen, Ville Weijo, Radovan Bast, 2007, The Journal of chemical physics.

Approximate relativistic electron structure methods based on the quaternion modified Dirac

L. Visscher, T. Saue, 2000 .

Relativistic second-order many-body and density-functional theory for the parity-violation contribution to the C-F stretching mode in CHFClBr

P. Schwerdtfeger, L. Visscher, T. Saue, 2005 .

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

P. Schwerdtfeger, Radovan Bast, T. Saue, 2006, The Journal of chemical physics.

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

M. Pecul, Radovan Bast, T. Saue, 2012, The Journal of chemical physics.

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

T. Saue, Emmanuel Fromager, 2017 .

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

L. Visscher, T. Saue, Avijit Shee, 2016, The Journal of chemical physics.

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

Radovan Bast, T. Saue, J. Jusélius, 2009 .

{sup 63}Cu and {sup 197}Au nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange

P. Schwerdtfeger, T. Saue, C. Thierfelder, 2007 .

Principles and Practices of Molecular Properties: Theory, Modeling, and Simulations

K. Rudd, P. Norman, T. Saue, 2018 .

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

P. Schwerdtfeger, Radovan Bast, T. Saue, 2010, Physical chemistry chemical physics : PCCP.

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

P. Schwerdtfeger, Radovan Bast, T. Saue, 2010, Chirality.

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

P. Schwerdtfeger, T. Saue, C. Chardonnet, 2005, Organic & biomolecular chemistry.

Ab initio Study of PT-Odd Interactions in Thallium Fluoride

H. Quiney, T. Saue, J. K. Laerdahl, 1997 .

The quadrupole moment of the 3/2+ nuclear ground state of 197Au from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state.

P. Schwerdtfeger, A. Mudring, C. Jacob, 2005, The Journal of chemical physics.

Society for Analytical Chemistry Gold Medal

P. Schwerdtfeger, L. Visscher, Radovan Bast, 1969 .

Principles of direct 4-component relativistic SCF: application to caesium auride

Trygve Helgaker, Trond Saue, Odd Gropen, 1997 .

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

T. Saue, K. Fægri, 2001 .

A fully relativistic Dirac-Hartree-Fock and MP2 study of the lanthanide and actinide contraction

L. Visscher, T. Saue, J. K. Laerdahl, 1998 .

Dalton, a molecular electronic structure program, Release Dalton2011

Paweł Sałek, Elias Rudberg, Luca Frediani, 2011 .

EXTENSIVE RELATIVISTIC CALCULATIONS ON THE PALLADIUM HYDRIDE MOLECULE

J. Olsen, T. Helgaker, J. Almlöf, 1997 .

4-component relativistic molecular response calculations

T. Saue, 2006 .

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

P. Schwerdtfeger, N. Gaston, T. Saue, 2006, The Journal of chemical physics.

Four-Component Electronic Structure Methods for Molecules

L. Visscher, T. Saue, 2003 .

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

S. Knecht, T. Saue, 2012 .

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

F. Neese, S. Knecht, T. Saue, 2011, The Journal of chemical physics.

Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple.

M. Repiský, S. Knecht, T. Saue, 2022, The Journal of chemical physics.

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

Radovan Bast, T. Saue, N. Saleh, 2018, Chirality.

Analysis of parity violation in chiral molecules.

P. Schwerdtfeger, L. Visscher, Radovan Bast, 2011, Physical chemistry chemical physics : PCCP.

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

P. Schwerdtfeger, Radovan Bast, T. Saue, 2006 .

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

R. V. Meer, M. Reiher, L. Visscher, 2011 .

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

L. Visscher, W. Nieuwpoort, O. Gropen, 1993 .

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

Trond Saue, Miroslav Ilias, T. Saue, 2007, The Journal of chemical physics.

Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects

T. Saue, A. Sunaga, 2021, Molecular Physics.

The DIRAC code for relativistic molecular calculations.

Jógvan Magnus Haugaard Olsen, K. Dyall, L. Visscher, 2020, The Journal of chemical physics.

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.

L. Visscher, T. Saue, André Severo Pereira Gomes, 2018, The Journal of chemical physics.

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

D. Mukherjee, T. Saue, Avijit Shee, 2016, Physical chemistry chemical physics : PCCP.

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

S. Knecht, T. Saue, Avijit Shee, 2015, Physical chemistry chemical physics : PCCP.

Relativistic Hamiltonians for chemistry: a primer.

Trond Saue, T. Saue, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

The molecular mean-field approach for correlated relativistic calculations.

Lucas Visscher, Jetze Sikkema, Trond Saue, 2009, The Journal of chemical physics.

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

K. Faegri, T. Saue, Jean-Baptiste Rota, 2006, The Journal of chemical physics.

Chapter Seven – Post Dirac-Hartree-Fock Methods - Properties

T. Saue, 2002 .

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

C. Pouchan, O. Gropen, T. Saue, 2005 .

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

T. Roisnel, Radovan Bast, T. Saue, 2013, Physical Chemistry, Chemical Physics - PCCP.

Probing chirality across the electromagnetic spectrum with the full semi-classical light-matter interaction.

N. List, T. Saue, Martin van Horn, 2021, The Journal of chemical physics.

Strong enhancement of parity violation effects in chiral uranium compounds.

P. Schwerdtfeger, M. Wormit, T. Saue, 2014, Physical chemistry chemical physics : PCCP.

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

L. Visscher, E. Eliav, S. Knecht, 2010, The Journal of chemical physics.

Nuclear size effects in vibrational spectra.

T. Saue, Avijit Shee, Adel Almoukhalalati, 2016, Physical chemistry chemical physics : PCCP.

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 (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+)

Jean-Philip Piquemal, Olivier Parisel, Christophe Gourlaouen, 2006, J. Comput. Chem..

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

Radovan Bast, Trond Saue, Hans Jørgen Aa. Jensen, 2009 .

Static and frequency-dependent dipole-dipole polarizabilities of all closed-shell atoms up to radium: a four-component relativistic DFT study.

T. Helgaker, A. Hesselmann, P. Salek, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Electron correlation within the relativistic no-pair approximation.

K. Dyall, S. Knecht, T. Saue, 2016, The Journal of chemical physics.

Quaternion symmetry of the Dirac equation

T. Saue, H. Jensen, 2000 .

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

T. Saue, H. Jensen, 1999 .

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

K. Dyall, T. Saue, K. Fægri, 1996 .

Spin-Interactions and the Non-relativistic Limit of Electrodynamics

T. Saue, 2005 .

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

N. List, T. Saue, Timothé R L Melin, 2020, The Journal of chemical physics.

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

Patrick Norman, Nanna Holmgaard List, Trond Saue, 2015, The Journal of chemical physics.

Rotationally averaged linear absorption spectra beyond the electric-dipole approximation

Patrick Norman, Nanna Holmgaard List, Trond Saue, 2017 .

Atoms and molecules in soft confinement potentials

T. Helgaker, P. Schwerdtfeger, H. Werner, 2020, Molecular Physics.

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

O. Gropen, T. Saue, H. Aksela, 1997 .

Vibrational and electronic structure of the3d−1→4p(π,σ)−2normal Auger spectrum of HBr studied by fully relativistic configuration-interaction calculations

O. Gropen, T. Saue, H. Aksela, 2000 .

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

H. Tatewaki, T. Saue, Shigeyoshi Yamamoto, 2008, The Journal of chemical physics.

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)

O. Gropen, T. Saue, M. C. Valero, 2003 .

Four‐component relativistic Kohn–Sham theory

Trygve Helgaker, Trond Saue, T. Helgaker, 2002, J. Comput. Chem..

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

T. Saue, J. K. Laerdahl, Knut Faegri Jr., 1997 .

Relativistic effects on the bonding of heavy and superheavy hydrogen halides

O. Gropen, T. Saue, K. Fægri, 1996 .

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

H. Ågren, K. Ruud, T. Helgaker, 1998 .

Charge Conjugation Symmetry in the Finite Basis Approximation of the Dirac Equation

T. Saue, M. Salman, 2020, Symmetry.

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

Jacob Kongsted, Ulf Ryde, Stefan Knecht, 2014, Physical chemistry chemical physics : PCCP.

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)]

M. Pecul, Radovan Bast, T. Saue, 2012 .

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

T. Enevoldsen, T. Saue, H. Jensen, 2009, The Journal of chemical physics.

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

Trond Saue, T. Saue, H. Jensen, 2003 .

4-component relativistic Hamiltonian with effective QED potentials for molecular calculations.

T. Saue, A. Sunaga, M. Salman, 2022, The Journal of chemical physics.

Calculating the many-potential vacuum polarization density of the Dirac equation in the finite-basis approximation

T. Saue, M. Salman, 2023, Physical Review A.

Transition moments beyond the electric-dipole approximation: Visualization and basis set requirements.

N. List, T. Saue, Martin van Horn, 2023, The Journal of chemical physics.

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

S. Knecht, T. Saue, Avijit Shee, 2015, Physical chemistry chemical physics : PCCP.

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

U. Ryde, J. Kongsted, S. Knecht, 2014, Physical chemistry chemical physics : PCCP.

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

L. Visscher, E. Eliav, S. Knecht, 2010, The Journal of chemical physics.

Relativistic Hamiltonians for chemistry: a primer.

T. Saue, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

L. Belpassi, P. Belanzoni, T. Saue, 2020, Physical chemistry chemical physics : PCCP.