List of works - Irina Rusakova

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

scientific article published on 14 June 2017

Calculation of 15N and 31P NMR Chemical Shifts of Azoles, Phospholes, and Phosphazoles: A Gateway to Higher Accuracy at Less Computational Cost

scientific article published on 09 August 2018

Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: two-photon absorption spectra.

scientific article published in February 2012

Computational Multinuclear NMR of Platinum Complexes: A Relativistic Four-Component Study

scientific article published on 31 May 2019

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)

scientific article published on 26 May 2020

Full four-component relativistic calculations of the one-bond77Se-13C spin-spin coupling constants in the series of selenium heterocycles and their parent open-chain selenides

scientific article published on 18 February 2014

Hierarchical Basis Sets for the Calculation of Nuclear Magnetic Resonance Spin-Spin Coupling Constants Involving Either Selenium or Tellurium Nuclei

scientific article published on 18 July 2019

Indirect relativistic bridge and substituent effects from the ‘heavy’ environment on the one-bond and two-bond13C1H spin-spin coupling constants

scientific article published on 09 September 2015

MP2 calculation of (77) Se NMR chemical shifts taking into account relativistic corrections.

scientific article published on 21 May 2015

New pecS-<i>n</i> (<i>n</i> = 1, 2) basis sets for quantum chemical calculations of the NMR chemical shifts of H, C, N, and O nuclei

scientific article published in 2022

Nonempirical calculations of the one-bond (29)Si-(13)C spin-spin coupling constants taking into account relativistic and solvent corrections.

scientific article published on 6 May 2014

On the heavy atom on light atom relativistic effect in the NMR shielding constants of phosphine tellurides

scientific article published on 03 June 2019

Quantum chemical calculations of 77 Se and 125 Te NMR spectral parameters and their structural applications

scientific article published on 23 October 2020

Relativistic effects in the one-bond spin-spin coupling constants involving selenium

scientific article

Stereochemical Dependences of 31P-13C Spin-Spin Coupling Constants of Heterocyclic Phosphines

scientific article published on 11 July 2019

What Most Affects the Accuracy of 125Te NMR Chemical Shift Calculations

scientific article published on 11 August 2020

List of works by Irina Rusakova