On the Efficiency of the Density Functional Theory (DFT)-Based Computational Protocol for 1H and 13C Nuclear Magnetic Resonance (NMR) Chemical Shifts of Natural Products: Studying the Accuracy of the pecS-n (n = 1, 2) Basis Sets
Rusakov, Yuriy Yu, Semenov, Valentin A., Rusakova, Irina L.
Published in International journal of molecular sciences (27.09.2023)
Published in International journal of molecular sciences (27.09.2023)
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Journal Article
An efficient method for generating property-energy consistent basis sets. New pecJ-n (n = 1, 2) basis sets for high-quality calculations of indirect nuclear spin–spin coupling constants involving 1H, 13C, 15N, and 19F nuclei
Yuriy Yu Rusakov, Rusakova, Irina L
Published in Physical chemistry chemical physics : PCCP (14.07.2021)
Published in Physical chemistry chemical physics : PCCP (14.07.2021)
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Journal Article
Stereochemical Dependences of 31P–13C Spin–Spin Coupling Constants of Heterocyclic Phosphines
Rusakov, Yuriy Y, Rusakova, Irina L, Fedorov, Sergei V, Gray, George A, Krivdin, Leonid B
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.07.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.07.2019)
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Journal Article
Computational 199Hg NMR
Rusakova, Irina L., Rusakov, Yuriy Yu, Krivdin, Leonid B.
Published in Magnetic resonance in chemistry (01.10.2022)
Published in Magnetic resonance in chemistry (01.10.2022)
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Journal Article
An efficient method for generating property-energy consistent basis sets. New pecJ- n ( n = 1, 2) basis sets for high-quality calculations of indirect nuclear spin–spin coupling constants involving 1 H, 13 C, 15 N, and 19 F nuclei
Rusakov, Yuriy Yu, Rusakova, Irina L.
Published in Physical chemistry chemical physics : PCCP (14.07.2021)
Published in Physical chemistry chemical physics : PCCP (14.07.2021)
Get full text
Journal Article