Irina L Rusakova (I L Rusakova)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 24

Top Venues

Magnetic resonance in chemistry : MRC

The journal of physical chemistry. A

International journal of molecular sciences

Journal of chemical theory and computation

A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences

Irkutskij gosudarstvennyj universitet (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences

Russia

senior staff scientist :: Laboratory of structural chemistry

Education History

Irkutskij gosudarstvennyj universitet

Russia

PHD :: Physical faculty

Publications

Yuriy Yu Rusakov, Irina L Rusakova
Getaway from the Geometry Factor Error in the Molecular Property Calculations: Efficient pecG- n ( n = 1, 2) Basis Sets for the Geometry Optimization of Molecules Containing Light p Elements. Journal of chemical theory and computation (2024)
Yuriy Yu Rusakov, Irina L Rusakova
Getaway from the Geometry Factor Error in the Molecular Property Calculations: Efficient pecG- n ( n = 1, 2) Basis Sets for the Geometry Optimization of Molecules Containing Light p Elements. Journal of chemical theory and computation 20 (15) (2024)
Yuriy Yu Rusakov, Valentin A Semenov, Irina L Rusakova
On the Efficiency of the Density Functional Theory (DFT)-Based Computational Protocol for 1 H and 13 C Nuclear Magnetic Resonance (NMR) Chemical Shifts of Natural Products: Studying the Accuracy of the pecS- n ( n = 1, 2) Basis Sets. International journal of molecular sciences 24 (19) (2023)
Yuriy Yu Rusakov, Irina L Rusakova
New efficient pecS- n ( n = 1, 2) basis sets for quantum chemical calculations of 31 P NMR chemical shifts. Physical chemistry chemical physics : PCCP (2023)
Yuriy Yu Rusakov, Irina L Rusakova
New pecJ- n ( n = 1, 2) Basis Sets for Selenium Atom Purposed for the Calculations of NMR Spin-Spin Coupling Constants Involving Selenium. International journal of molecular sciences 24 (9) (2023)
Lyudmila I Larina, Alexander I Albanov, Stanislav N Zelinskiy, Vadim V Annenkov, Irina L Rusakova
Acrylamide Derivatives: A Dynamic Nuclear Magnetic Resonance Study. Magnetic resonance in chemistry : MRC (2023)
Irina L Rusakova, Yuriy Yu Rusakov
On the Utmost Importance of the Basis Set Choice for the Calculations of the Relativistic Corrections to NMR Shielding Constants. International journal of molecular sciences 24 (7) (2023)
Yuriy Yu Rusakov, Irina L Rusakova
New pecJ- n ( n = 1, 2) Basis Sets for Selenium Atom Purposed for the Calculations of NMR Spin-Spin Coupling Constants Involving Selenium. International journal of molecular sciences 24 (9) (2023)
Lyudmila I Larina, Alexander I Albanov, Stanislav N Zelinskiy, Vadim V Annenkov, Irina L Rusakova
Acrylamide derivatives: A dynamic nuclear magnetic resonance study. Magnetic resonance in chemistry : MRC (2023)
Irina L Rusakova, Yuriy Yu Rusakov, Leonid B Kridvin
Computational 199 Hg NMR. Magnetic resonance in chemistry : MRC 60 (10) (2022)
Dmitry O Samultsev, Valentin A Semenov, Irina L Rusakova, Leonid B Kridvin
Four-Component Relativistic Calculations of NMR Shielding Constants of the Transition Metal Complexes-Part 2: Nitrogen-Coordinated Complexes of Cobalt. International journal of molecular sciences 23 (21) (2022)
Stepan A Ukhanev, Sergei V Fedorov, Yuriy Yu Rusakov, Irina L Rusakova, Leonid B Kridvin
Fluorine spin-spin coupling constants of pentafluorobenzene revisited at the ab initio correlated levels. Magnetic resonance in chemistry : MRC 60 (9) (2022)
Yuriy Yu Rusakov, Irina L Rusakova
New pecJ- n ( n = 1, 2) Basis Sets for High-Quality Calculations of Indirect Nuclear Spin-Spin Coupling Constants Involving 31 P and 29 Si: The Advanced PEC Method. Molecules (Basel, Switzerland) 27 (19) (2022)
Yuriy Yu Rusakov, Irina L Rusakova
Efficient J-oriented tin basis sets for the correlated calculations of indirect nuclear spin-spin coupling constants. Magnetic resonance in chemistry : MRC 59 (7) (2021)
Irina L Rusakova, Yuriy Yu Rusakov
Quantum chemical calculations of 77 Se and 125 Te nuclear magnetic resonance spectral parameters and their structural applications. Magnetic resonance in chemistry : MRC 59 (4) (2020)
Yuriy Yu Rusakov, Irina L Rusakova, Valentin A Semenov, Leonid B Kridvin
A New Basis Set for the Calculation of 13C NMR Chemical Shifts within a Non-empirical Correlated Framework. The journal of physical chemistry. A 124 (36) (2020)
Irina L Rusakova, Yuriy Yu Rusakov
Correlated ab initio calculations of one-bond 31 P77 Se and 31 P125 Te spin-spin coupling constants in a series of PSe and PTe systems accounting for relativistic effects (part 2). Magnetic resonance in chemistry : MRC 58 (10) (2020)
Yu Yu Rusakov, Irina L Rusakova
What Most Affects the Accuracy of 125Te NMR Chemical Shift Calculations. The journal of physical chemistry. A 124 (33) (2020)
Irina L Rusakova, Yuriy Yu Rusakov
On the heavy atom on light atom relativistic effect in the NMR shielding constants of phosphine tellurides. Magnetic resonance in chemistry : MRC 57 (12) (2019)
Yuriy Yu Rusakov, Irina L Rusakova
Hierarchical Basis Sets for the Calculation of Nuclear Magnetic Resonance Spin-Spin Coupling Constants Involving Either Selenium or Tellurium Nuclei. The journal of physical chemistry. A 123 (30) (2019)
Yuriy Y Rusakov, Irina L Rusakova, Sergei V Fedorov, George A Gray, Leonid B Kridvin
Stereochemical Dependences of 31P-13C Spin-Spin Coupling Constants of Heterocyclic Phosphines. The journal of physical chemistry. A 123 (29) (2019)
Valentin A Semenov, Dmitry O Samultsev, Irina L Rusakova, Leonid B Kridvin
Computational Multinuclear NMR of Platinum Complexes: A Relativistic Four-Component Study. The journal of physical chemistry. A 123 (23) (2019)
Yury Yu Rusakov, Irina L Rusakova, Valentin A Semenov, Dmitry O Samultsev, Sergei V Fedorov, Leonid B Kridvin
Calculation of 15N and 31P NMR Chemical Shifts of Azoles, Phospholes, and Phosphazoles: A Gateway to Higher Accuracy at Less Computational Cost. The journal of physical chemistry. A 122 (33) (2018)
Irina L Rusakova, Yuriy Yu Rusakov, Leonid B Krivdin
Calculation of 125Te NMR Chemical Shifts at the Full Four-Component Relativistic Level with Taking into Account Solvent and Vibrational Corrections: A Gateway to Better Agreement with Experiment. The journal of physical chemistry. A 121 (25) (2017)

Irina L Rusakova.css-eqlu8i{font-size:small;padding-left:4px;} (I L Rusakova)

Publication Activity (10 Years)

Top Topics

Top Venues

Irina L Rusakova (I L Rusakova)