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- 1.0348794 - ÚOCHB 2011 PL eng A - Abstract
Kupka, T. - Stachów, M. - Nieradka, M. - Kaminský, Jakub - Pluta, T.
DFT Calculation of Indirect Nuclear Spin_Spin Coupling Constants Using pcJ-n Basis Sets.
6th Symposium on: Nuclear Magnetic Resonance in Chemistry, Physics and Biological Sciences. Warsaw: Institute of Organic Chemistry Polish Academy of Sciences, 2010. s. 44-44.
[Symposium on: Nuclear Magnetic Resonance in Chemistry, Physics and Biological Sciences /6./. 22.09.2010-24.09.2010, Warsaw]
Institutional research plan: CEZ:AV0Z40550506
Keywords : pcJ-n Basis Sets * standardization of DFT * indirect spin-spin coupling constants
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0189223 - 2.0348792 - ÚOCHB 2011 PL eng A - Abstract
Kupka, T. - Stachów, M. - Nieradka, M. - Kaminský, Jakub - Pluta, T.
DFT Calculation of Nuclear Isotropic Shieldings Using pcS-n Basis Sets.
6th Symposium on: Nuclear Magnetic Resonance in Chemistry, Physics and Biological Sciences. Warsaw: Institute of Organic Chemistry Polish Academy of Sciences, 2010. s. 13-13.
[Symposium on: Nuclear Magnetic Resonance in Chemistry, Physics and Biological Sciences /6./. 22.09.2010-24.09.2010, Warsaw]
Institutional research plan: CEZ:AV0Z40550506
Keywords : nuclear shieldings * pure * hybrid density functionals
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0189221 - 3.0330136 - ÚOCHB 2010 PL eng A - Abstract
Kupka, T. - Stachów, M. - Kaminský, Jakub
Convergence of nuclear shieldings and spin-spin couplings of small molecules in the Kohn-Sham limit using (aug-)pcS-n a (aug-)pcJ-n basic sets.
[Stínící a interakční konstanty malých molekul a jejich konvergence v Kohn-Shamove limitě s použitím (aug-)pcS-n a (aug-)pcJ-n bázových funkcí.]
5th Symposium on Nuclear Magnetic Resonance in Chemistry, Physics and Biological Sciences. Warsaw: Institute of organic Chemistry PAS, 2009. P12-P12.
[Symposium on Nuclear Magnetic Resonance in Chemistry, Physics and Biological Sciences /5./. 23.09.2009-25.09.2009, Warsaw]
Institutional research plan: CEZ:AV0Z40550506
Keywords : NMR * nuclear shielding * spin-spin coupling
Subject RIV: CC - Organic Chemistry
Permanent Link: http://hdl.handle.net/11104/0175991