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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 115, 2017 - Issue 1-2: Open shells, open questions: special issue in honour of Hans Jørgen Aagaard Jensen
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Articles

Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts

Roberto Di RemigioDepartment of Chemistry, Centre for Theoretical and Computational Chemistry, University of Tromsø– The Arctic University of Norway, Tromsø, NorwayView further author information
,
Michal RepiskyDepartment of Chemistry, Centre for Theoretical and Computational Chemistry, University of Tromsø– The Arctic University of Norway, Tromsø, NorwayCorrespondence[email protected]
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,
Stanislav KomorovskyDepartment of Chemistry, Centre for Theoretical and Computational Chemistry, University of Tromsø– The Arctic University of Norway, Tromsø, NorwayView further author information
,
Peter HrobarikInstitut für Chemie, Technische Universität Berlin, Berlin, GermanyView further author information
,
Luca FredianiDepartment of Chemistry, Centre for Theoretical and Computational Chemistry, University of Tromsø– The Arctic University of Norway, Tromsø, NorwayView further author information
&
Kenneth RuudDepartment of Chemistry, Centre for Theoretical and Computational Chemistry, University of Tromsø– The Arctic University of Norway, Tromsø, NorwayCorrespondence[email protected]
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Pages 214-227 | Received 30 Jun 2016, Accepted 16 Sep 2016, Published online: 18 Oct 2016
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Sup-mat-Four-Component_Relativistic_Density_Functional_Theory_Repisky.pdf

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