Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts
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- Roberto Di Remigio
- Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Tromsø– The Arctic University of Norway, Tromsø, Norway
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- Michal Repisky
- Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Tromsø– The Arctic University of Norway, Tromsø, Norway
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- Stanislav Komorovsky
- Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Tromsø– The Arctic University of Norway, Tromsø, Norway
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- Peter Hrobarik
- Institut für Chemie, Technische Universität Berlin, Berlin, Germany
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- Luca Frediani
- Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Tromsø– The Arctic University of Norway, Tromsø, Norway
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- Kenneth Ruud
- Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Tromsø– The Arctic University of Norway, Tromsø, Norway
収録刊行物
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- Molecular Physics
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Molecular Physics 115 (1-2), 214-227, 2016-10-18
Informa UK Limited