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Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates
Erik Donovan Hedegård
,
Knecht Stefan
,
Ryde Ulf
,
Kongsted Jacob
,
Trond Saue
Article dans une revue
hal-00945827v1
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Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling
Avijit Shee
,
Lucas Visscher
,
Trond Saue
Article dans une revue
hal-01430133v1
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4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO22+, OUN+ and UN2
Christopher South
,
Avijit Shee
,
Debashis Mukherjee
,
Angela K. Wilson
,
Trond Saue
Article dans une revue
hal-01381758v1
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The DIRAC code for relativistic molecular calculations
Trond Saue
,
Radovan Bast
,
André Severo Pereira Gomes
,
Hans Jørgen Aagaard Jensen
,
Lucas Visscher
,
et al.
Article dans une revue
hal-02481706v2
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Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians
Yassine Bouchafra
,
Loïc Halbert
,
Florent Réal
,
Valérie Vallet
,
François Virot
,
et al.
ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway
Communication dans un congrès
hal-02157296v1
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Exploration of excited, electron attachment and detachment states of (ultra)heavy halogen species with relativistic 4-component EOM-CC methods
Avijit Shee
,
Trond Saue
,
Lucas Visscher
,
André Severo Pereira Gomes
12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2017, Marburg, Germany
Communication dans un congrès
hal-01580807v1
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Electronic states of (ultra) heavy halogen species with four-component based equation of motion coupled cluster methods
Avijit Shee
,
Trond Saue
,
Lucas Visscher
,
André Severo Pereira Gomes
MESM2018 Molecular Electronic Structure, Aug 2018, Metz, France
Communication dans un congrès
hal-01811499v1
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Atomic C 6 dispersion coefficients: a four-component relativistic Kohn-Sham study
David Sulzer
,
Patrick Norman
,
Trond Saue
Article dans une revue
hal-00880651v1
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Quadratic response functions in the relativistic four-component Kohn-Sham approximation.
Johan Henriksson
,
Trond Saue
,
Patrick Norman
Article dans une revue
hal-00761414v1
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Relativistic Coupled Cluster theory for the Calculation of Ground and Excited State Energies and Molecular Properties
Avijit Shee
,
André Severo Pereira Gomes
,
Lucas Visscher
,
Trond Saue
19th DIRAC Working Group Meeting 2016, May 2016, Odensee, Denmark
Communication dans un congrès
hal-01325793v1
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Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory
Miroslav Iliaš
,
Hans Jørgen Aa. Jensen
,
Radovan Bast
,
Trond Saue
Article dans une revue
hal-00880563v1
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Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study.
Shigeyoshi Yamamoto
,
Hiroshi Tatewaki
,
Trond Saue
Article dans une revue
hal-00762461v1
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Calculating the many-potential vacuum polarization density of the Dirac equation in the finite-basis approximation
Maen Salman
,
Trond Saue
Article dans une revue
hal-04206184v1
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Exact two-component Hamiltonians for relativistic quantum chemistry
Stefan Knecht
,
Michal Repisky
,
Hans Jørgen Aagaard Jensen
,
Trond Saue
Article dans une revue
hal-03833593v1
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4-component relativistic Hamiltonian with effective QED potentials for molecular calculations
Ayaki Sunaga
,
Maen Salman
,
Trond Saue
Article dans une revue
hal-03833610v1
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Probing Chirality across the Electromagnetic Spectrum with the Full Semi-classical Light--Matter Interaction
Martin van Horn
,
Trond Saue
,
Nanna List
Article dans une revue
hal-03414476v1
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Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods.
Jean-Baptiste Rota
,
Stefan Knecht
,
Timo Fleig
,
Dmitry Ganyushin
,
Trond Saue
,
et al.
Article dans une revue
hal-00760776v1
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Electron correlation within the relativistic no-pair approximation
Adel Almoukhalalati
,
Stefan Knecht
,
Hans Jørgen Aagaard Jensen
,
Kenneth G. Dyall
,
Trond Saue
Article dans une revue
hal-01381814v1
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Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory
Nanna Holmgaard List
,
Timothé R.L. Melin
,
Martin van Horn
,
Trond Saue
Article dans une revue
hal-02899747v1
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Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation
Nanna Holmgaard List
,
Joanna Kauczor
,
Trond Saue
,
Hans Jørgen Aagaard Jensen
,
Patrick Norman
Article dans une revue
hal-01192671v1
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Relativistic quantum chemistry on quantum computers
Libor Veis
,
Jakub Viŝňák
,
Timo Fleig
,
Stefan Knecht
,
Trond Saue
,
et al.
Article dans une revue
hal-00760654v1
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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).
Detlev Figgen
,
Trond Saue
,
Peter Schwerdtfeger
Article dans une revue
hal-00760983v1
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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+)
Christophe Gourlaouen
,
Jean-Philip Piquemal
,
Trond Saue
,
Olivier Parisel
Article dans une revue
istex
hal-02127159v1
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Analysis of parity violation in chiral molecules.
Radovan Bast
,
Anton Koers
,
André Severo Pereira Gomes
,
Miroslav Iliaš
,
Lucas Visscher
,
et al.
Article dans une revue
hal-00760960v1
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A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers
Avijit Shee
,
Stefan Knecht
,
Trond Saue
Article dans une revue
hal-01149479v1
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Strong enhancement of parity violation effects in chiral uranium compounds.
Michael Wormit
,
Małgorzata Olejniczak
,
Anna-Lena Deppenmeier
,
Anastasia Borschevsky
,
Trond Saue
,
et al.
Article dans une revue
hal-01082891v1
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A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis
Małgorzata Olejniczak
,
Radovan Bast
,
Trond Saue
,
Magdalena Pecul
Article dans une revue
hal-00760664v1
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Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond
Stefan Knecht
,
Hans Jørgen Aagaard Jensen
,
Trond Saue
Article dans une revue
hal-01973244v1
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Nuclear size effects in vibrational spectra
Adel Almoukhalalati
,
Avijit Shee
,
Trond Saue
Article dans une revue
hal-01331176v1
|
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Charge Conjugation Symmetry in the Finite Basis Approximation of the Dirac Equation
Maen Salman
,
Trond Saue
Article dans une revue
hal-02957385v1
|
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