Irina L Rusakova

32PUBLICATIONS
9CO-AUTHORS
Theoretical quantum chemistryAstroparticle physics and particle cosmologyNonlinear optics and spectroscopyStatistical mechanics, physical combinatorics and mathematical aspects of condensed matterComputational chemistry
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Publications (32)

|May 27, 2026
An Efficient Method for Contraction of Property-Oriented Basis Sets: A Considerable Reduction of the pecJ-1 and pecJ-2 Basis Sets for the Calculations of Spin-Spin Coupling Constants Involving H, C, N and F Nuclei.

|Apr 15, 2026
Peculiarities of Relativistic Effects in 31P NMR Shielding Constants of Phosphines and Phosphine Chalcogenides.

|Jan 28, 2026
Modern Quantum Chemistry Methodology for Predicting 31P Nuclear Magnetic Resonance Chemical Shifts.

Irina L Rusakova, Yuriy Yu Rusakov

|Sep 13, 2025
Efficient pecG-n (n = 1, 2) Basis Sets for Ga, Ge, As, Se, and Br Specialized for the Geometry Optimization of Molecular Structures.

Yuriy Yu Rusakov, Irina L Rusakova

|Jul 29, 2025
A Quest for Effective 19F NMR Spectra Modeling: What Brings a Good Balance Between Accuracy and Computational Cost in Fluorine Chemical Shift Calculations?

Stepan A Ukhanev, Yuriy Yu Rusakov, Irina L Rusakova

|Apr 29, 2025
An unusual way of augmenting one-electron basis sets: New aug-pecS-n (n = 1, 2) basis sets for H, C, N, and O atoms for NMR shielding constant calculations that require extra diffuse functions.

Yuriy Yu Rusakov, Irina L Rusakova

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Frequent Collaborators

22 joint publications

Yuriy Yu Rusakov

7 joint publications

Leonid B Krivdin

3 joint publications

Yuliya A Nikurashina

3 joint publications

Valentin A Semenov