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	Pour les 54 documents Envoyer sur ORCID RSS ATOM Exporter BibTeX XML-TEI CSV RTF EndNote PDF HTML Export avancé	Page : Page précédente 1 2 Page suivante	triés par Pertinence Auteur A→Z Auteur Z→A Titre A→Z Titre Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante

		Quadratic response functions in the relativistic four-component Kohn-Sham approximation. Johan Henriksson , Trond Saue , Patrick Norman Journal of Chemical Physics, 2008, 128 (2), pp.024105 (1-9). ⟨10.1063/1.2816709⟩ Article dans une revue hal-00761414v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Atomic C 6 dispersion coefficients: a four-component relativistic Kohn-Sham study David Sulzer , Patrick Norman , Trond Saue Molecular Physics, 2012, 110 (19-20), pp.2535-2541. ⟨10.1080/00268976.2012.709283⟩ Article dans une revue hal-00880651v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Calculating the many-potential vacuum polarization density of the Dirac equation in the finite-basis approximation Maen Salman , Trond Saue Physical Review A, 2023, 108 (1), pp.012808. ⟨10.1103/PhysRevA.108.012808⟩ Article dans une revue hal-04206184v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory Miroslav Iliaš , Hans Jørgen Aa. Jensen , Radovan Bast , Trond Saue Molecular Physics, 2013, 111 (9-11), pp.1373-1381. ⟨10.1080/00268976.2013.798436⟩ Article dans une revue hal-00880563v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study. Shigeyoshi Yamamoto , Hiroshi Tatewaki , Trond Saue Journal of Chemical Physics, 2008, 129 (24), pp.244505. ⟨10.1063/1.3039794⟩ Article dans une revue hal-00762461v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 Physical Chemistry Chemical Physics, 2016, 18 (31), pp.21010-21023. ⟨10.1039/c6cp00262e⟩ Article dans une revue hal-01381758v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates Erik Donovan Hedegård , Knecht Stefan , Ryde Ulf , Kongsted Jacob , Trond Saue Physical Chemistry Chemical Physics, 2014, 16 (10), pp.4853. ⟨10.1039/C3CP54393E⟩ Article dans une revue hal-00945827v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling Avijit Shee , Lucas Visscher , Trond Saue Journal of Chemical Physics, 2016, 145 (18), pp.184107. ⟨10.1063/1.4966643⟩ Article dans une revue hal-01430133v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		The DIRAC code for relativistic molecular calculations Trond Saue , Radovan Bast , André Severo Pereira Gomes , Hans Jørgen Aagaard Jensen , Lucas Visscher , et al. Journal of Chemical Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩ Article dans une revue hal-02481706v2	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Foreword for the special issue of Molecular Physics in honour of Hans Jørgen Aagaard Jensen Trond Saue , Emmanuel Fromager Molecular Physics, 2017, 115 (1-2), pp.1-4. ⟨10.1080/00268976.2017.1259259⟩ Article dans une revue hal-01500695v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Nuclear size effects in rotational spectra: A tale with a twist Knecht Stefan , Trond Saue Chemical Physics, 2012, 401, pp.103-112. ⟨10.1016/j.chemphys.2011.10.030⟩ Article dans une revue hal-00716602v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		4-Component relativistic magnetically induced current density using London atomic orbitals. David Sulzer , Małgorzata Olejniczak , Radovan Bast , Trond Saue Physical Chemistry Chemical Physics, 2011, 13 (46), pp.20682-9. ⟨10.1039/c1cp22457c⟩ Article dans une revue hal-00760679v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 , Radovan Bast , Luca Frediani , Trond Saue Journal of Physical Chemistry A, 2015, 119 (21), pp.5061-5077. ⟨10.1021/jp507279y⟩ Article dans une revue hal-01174465v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Range-separated density functional theory: A 4-component relativistic study of the rare gas dimers He2, Ne2, Ar2, Kr2, Xe2, Rn2 and Uuo2 Ossama Kullie , Trond Saue Chemical Physics, 2012, 395, pp.54. ⟨10.1016/j.chemphys.2011.06.024⟩ Article dans une revue istex hal-00760936v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study. Frederic de Montigny , Radovan Bast , Andre Severo Pereira Gomes , Guillaume Pilet , Nicolas Vanthuyne , et al. Physical Chemistry Chemical Physics, 2010, 12 (31), pp.8792-803. ⟨10.1039/b925050f⟩ Article dans une revue istex hal-00760991v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		4-component relativistic Hamiltonian with effective QED potentials for molecular calculations Ayaki Sunaga , Maen Salman , Trond Saue Journal of Chemical Physics, 2022, 157 (16), pp.164101. ⟨10.1063/5.0116140⟩ Article dans une revue hal-03833610v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Probing Chirality across the Electromagnetic Spectrum with the Full Semi-classical Light--Matter Interaction Martin van Horn , Trond Saue , Nanna List Journal of Chemical Physics, 2022, 156 (5), pp.054113. ⟨10.1063/5.0077502⟩ Article dans une revue hal-03414476v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Exact two-component Hamiltonians for relativistic quantum chemistry Stefan Knecht , Michal Repisky , Hans Jørgen Aagaard Jensen , Trond Saue Journal of Chemical Physics, 2022, 157 (11), pp.114106. ⟨10.1063/5.0095112⟩ Article dans une revue hal-03833593v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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. Journal of Chemical Physics, 2011, 135 (11), pp.114106. ⟨10.1063/1.3636084⟩ Article dans une revue hal-00760776v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 Journal of Chemical Physics, 2010, 132 (23), pp.234310. ⟨10.1063/1.3439692⟩ Article dans une revue hal-00760983v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Relativistic quantum chemistry on quantum computers Libor Veis , Jakub Viŝňák , Timo Fleig , Stefan Knecht , Trond Saue , et al. Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2012, 85, pp.030304. ⟨10.1103/PhysRevA.85.030304⟩ Article dans une revue hal-00760654v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 Journal of Chemical Physics, 2020, 152 (18), pp.184110. ⟨10.1063/5.0003103⟩ Article dans une revue hal-02899747v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Electron correlation within the relativistic no-pair approximation Adel Almoukhalalati , Stefan Knecht , Hans Jørgen Aagaard Jensen , Kenneth G. Dyall , Trond Saue Journal of Chemical Physics, 2016, 145 (7), pp.074104. ⟨10.1063/1.4959452⟩ Article dans une revue hal-01381814v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 Journal of Chemical Physics, 2015, 142 (24), pp.244111. ⟨10.1063/1.4922697⟩ Article dans une revue hal-01192671v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury Stefan Knecht , Samuel Fux , Robert van Meer , Lucas Visscher , Markus Reiher , et al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2011, 129, pp.631. ⟨10.1007/s00214-011-0911-2⟩ Article dans une revue hal-00760952v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		An oxorhenium complex bearing a chiral cyclohexane-1-olato-2-thiolato ligand: Synthesis, stereochemistry, and theoretical study of parity violation vibrational frequency shifts Nidal Saleh , Radovan Bast , Nicolas Vanthuyne , Christian Roussel , Trond Saue , et al. Chirality, 2018, 30 (2), pp.147-156. ⟨10.1002/chir.22785⟩ Article dans une revue hal-01638364v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More

Filtrer vos résultats

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

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

Exploration of excited, electron attachment and detachment states of (ultra)heavy halogen species with relativistic 4-component EOM-CC methods

Electronic states of (ultra) heavy halogen species with four-component based equation of motion coupled cluster methods

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

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

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

Relativistic Coupled Cluster theory for the Calculation of Ground and Excited State Energies and Molecular Properties

4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO22+, OUN+ and UN2

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

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

Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians

The DIRAC code for relativistic molecular calculations

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

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

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

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)

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

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

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

Probing Chirality across the Electromagnetic Spectrum with the Full Semi-classical Light--Matter Interaction

Exact two-component Hamiltonians for relativistic quantum chemistry

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

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 quantum chemistry on quantum computers

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

Electron correlation within the relativistic no-pair approximation

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

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

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