Zobrazeno 1 - 10 of 28 pro vyhledávání: '"Yuriy Yu. Rusakov"'
1
Akademický článek
Relativistic Effects from Heavy Main Group p-Elements on the NMR Chemical Shifts of Light Atoms: From Pioneering Studies to Recent Advances
Autor: Irina L. Rusakova, Yuriy Yu. Rusakov
Publikováno v: Magnetochemistry, Vol 9, Iss 1, p 24 (2023)
This review represents a compendium of computational studies of relativistic effects on the NMR chemical shifts of light nuclei caused by the presence of heavy main group p-block elements in molecules. The narration starts from a brief discussion of
Externí odkaz: https://doaj.org/article/3217a06f9f9d421f8694f858bf1080ac
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2
Akademický článek
New pecJ-n (n = 1, 2) Basis Sets for High-Quality Calculations of Indirect Nuclear Spin–Spin Coupling Constants Involving 31P and 29Si: The Advanced PEC Method
Autor: Yuriy Yu. Rusakov, Irina L. Rusakova
Publikováno v: Molecules, Vol 27, Iss 19, p 6145 (2022)
In this paper, we presented new J-oriented basis sets, pecJ-n (n = 1, 2), for phosphorus and silicon, purposed for the high-quality correlated calculations of the NMR spin–spin coupling constants involving these nuclei. The pecJ-n basis sets were g
Externí odkaz: https://doaj.org/article/e05aebe9e6694cd7b502d0c2e06b448a
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4
New pecJ-n (n = 1, 2) Basis Sets for Selenium Atom Purposed for the Calculations of NMR Spin–Spin Coupling Constants Involving Selenium
Autor: Yuriy Yu. Rusakov, Irina L. Rusakova
Publikováno v: International Journal of Molecular Sciences; Volume 24; Issue 9; Pages: 7841
We present new compact pecJ-n (n = 1, 2) basis sets for the selenium atom developed for the quantum–chemical calculations of NMR spin–spin coupling constants (SSCCs) involving selenium nuclei. These basis sets were obtained at the second order po
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60963c40b5d9378919a6d61144313442
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5
On the Utmost Importance of the Basis Set Choice for the Calculations of the Relativistic Corrections to NMR Shielding Constants
Autor: Irina L. Rusakova, Yuriy Yu. Rusakov
Publikováno v: International Journal of Molecular Sciences; Volume 24; Issue 7; Pages: 6231
The investigation of the sensitivity of the relativistic corrections to the NMR shielding constants (σ) to the configuration of angular spaces of the basis sets used on the atoms of interest was carried out within the four-component density function
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e9e2ebcad695a29e93f87efc57c80db
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7
Efficient J ‐oriented tin basis sets for the correlated calculations of indirect nuclear spin–spin coupling constants
Autor: Irina L. Rusakova, Yuriy Yu. Rusakov
Publikováno v: Magnetic Resonance in Chemistry. 59:713-722
New J-oriented tin basis sets, acvXz-J (X = 2, 3, 4), have been developed at the level of the second-order polarization propagator approximation with the coupled-cluster single and double amplitudes, SOPPA (CCSD), for the purpose of correlated calcul
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a8d1c1665139a1f2e6ade5e7b43e89a
https://doi.org/10.1002/mrc.5132
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8
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
Autor: Yuriy Yu. Rusakov, Irina L. Rusakova
Publikováno v: Physical Chemistry Chemical Physics. 23:14925-14939
This paper presents a new method of generating property-energy consistent (PEC) basis sets that can be applied to any arbitrary molecular property. The PEC method generates a basis set that is optimized for the molecular property under interest, prov
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::698c29b0d9877a775e1fa42c0cb42257
https://doi.org/10.1039/d1cp01984h
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9
Computational
Autor: Irina L, Rusakova, Yuriy Yu, Rusakov, Leonid B, Krivdin
Publikováno v: Magnetic resonance in chemistry : MRCREFERENCES. 60(10)
Theoretical background and fundamental results dealing with the computation of mercury chemical shifts and spin-spin coupling constants are reviewed with a special emphasis on their stereochemical behavior and applications.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::3bb6df93521927b788283b05b46df8e2
https://pubmed.ncbi.nlm.nih.gov/35737297
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10
Quantum chemical calculations of 77 Se and 125 Te nuclear magnetic resonance spectral parameters and their structural applications
Autor: Irina L. Rusakova, Yuriy Yu. Rusakov
Publikováno v: Magnetic Resonance in Chemistry. 59:359-407
An accurate quantum chemical (QC) modeling of 77 Se and 125 Te nuclear magnetic resonance (NMR) spectra is deeply involved in the NMR structural assignment for selenium and tellurium compounds that are of utmost importance both in organic and inorgan
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c49dddebfd83cea64fff25e3d20d9874
https://doi.org/10.1002/mrc.5111
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