Main scientific interests of Olga Malkin include development of new quantum chemical methods for prediction and interpretation of spectroscopic properties of molecules. Traditionally her central topic was the calculation of parameters of NMR and EPR spectroscopy by using the density functional theory (DFT) method. Since relativity (first of all, spin-orbit coupling) affects these spectroscopic parameters much earlier than many other properties of molecules, her interests were extended to development of relativistic methods for calculating the electronic structure and spectroscopic properties of heavy-element compounds. Her favorite subject is visualization of the pathways of magnetic interactions. She often collaborates with experimentalists helping them to analyze their data and to rationalize the observed trends. Non-scientific activities include dancing, all kinds of needlework, hiking, swimming and playing with grandchildren.

• VEGA 2/0116/17, Development of advanced toold for calculation and interpretation of NMR and EPR spectra of heavy element compounds, 1.1.2017 – 31.12.2020
• APVV-19-0516, Development of tools for advanced analysis and prediction of parameters of EPR, NMR and pNMR spectra of complex systems containing heavy elements, 1.7.2020 – 30.6.2024

O. L. Malkina, J.-C. Hierso, and V. G. Malkin
Distinguishing “Through-Space” from “Through-Bonds” Contribution in Indirect Nuclear Spin−Spin Coupling: General Approaches Applied to Complex JPP and JPSe Scalar Couplings
J. Am. Chem. Soc. 144, 10768−10784 (2022)
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D. Misenkova, F. Lemken, M. Repisky, J. Noga, O. L. Malkina, and S. Komorovsky
The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals
J. Chem. Phys. 157, 164114 (2022)
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M. Dračínský, M. Buchta, M. Buděšínský, J. Vacek-Chocholoušová, I. G. Stará, I. Starý, and O. L. Malkina,
Dihydrogen contacts observed by through-space indirect NMR coupling
Chem. Sci. 9, 7437–7446 (2018)
[Open Access]

V. G. Malkin, O. L. Malkina, and G. M. Zhidomirov
Visualization of Electron Paramagnetic Resonance Hyperfine Structure Coupling Pathways
J. Phys. Chem. A 121, 3580–3587 (2017)
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M. Hricovíni, P.-A. Driguez, and O. L. Malkina
NMR and DFT Analysis of Trisaccharide from Heparin Repeating Sequence
J. Phys. Chem. B 118, 11931–11942 (2014)
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A. Křístková, J. R. Asher, V. G. Malkin, and O. L. Malkina
Indirect Nuclear 15N–15N Scalar Coupling through a Hydrogen Bond: Dependence on Structural Parameters Studied by Quantum Chemistry Tools
J. Phys. Chem. A 117, 9235–9244 (2013)
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M. Bühl, F. R. Knight, A. Křístková, I. Malkin Ondík, O. L. Malkina, R. A. M. Randall, A. M. Z. Slawin, and J. D. Woollins
Weak Te,Te Interactions through the Looking Glass of NMR Spin–Spin Coupling
Angew. Chem. Int. Ed. 52, 2495–2498 (2013)
[Open Access]

O. L. Malkina, A. Křístková, E. Malkin, S. Komorovsky, and V. G. Malkin
Illumination of the effect of the overlap of lone-pairs on indirect nuclear spin–spin coupling constants
Phys. Chem. Chem. Phys. 13, 16015–16021 (2011)
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E. Malkin, M. Repisky, S. Komorovsky, P. Mach, O. L. Malkina, and V. G. Malkin
Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure
J. Chem. Phys. 134, 044111 (2011)
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I. Malkin, O. L. Malkina, V. G. Malkin, and M. Kaupp
Scalar relativistic calculations of hyperfine coupling tensors using the Douglas–Kroll–Hess method
Chem. Phys. Lett. 396, 268–276 (2004)
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O. L. Malkina and V. G. Malkin
Visualization of Nuclear Spin–Spin Coupling Pathways by Real‐Space Functions
Angew. Chem. Int. Ed. 42, 4335–4338 (2003)
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