Research topics

Our research involves many aspects of experimental NMR spectroscopy of solutions and solids, molecular modelling and theoretical calculations of spectroscopic parameters. We apply both experimental and theoretical methods in studies of the structure and properties of biologically active compounds (e.g. modified components of nucleic acids), of intra- and inter-molecular interactions (particularly hydrogen bonding), and of reaction mechanisms.
    For example, we pursue these topics:

  • Tautomerism of nucleobases. Tautomerism of NA bases is a crucial factor for the maintaining and translating of genetic information in organisms. Only canonical tautomers of NA bases can form hydrogen bonded complexes with their natural counterparts. On the other hand, rare tautomers of nucleobases have been proposed to be involved in processes catalyzed by NA enzymes. We investigate the factors contributing to the stability of the canonical tautomers by a combination of NMR experiments and theoretical calculations. Rare tautomers can be stabilized in solution by intermolecular hydrogen-bonding interactions with suitable partners.
  • New methods for precise calculations of NMR parameters including anharmonic vibration corrections, the effects of dynamics and solvation.
  • Nuclear quantum effects, such as tunneling and delocalization of hydrogen nuclei, studied by NMR spectroscopy and PIMD simulations. These simulations are a suitable method for the incorporation of nuclear quantum effects into theoretical calculations. Furthermore, PIMD simulations allow predictions of deuterium isotope effects in excellent agreement with experiment for both isolated molecules and molecular crystals.
  • ‘Through-space’ J-couplings between hydrogen atoms can be detected (in contradiction to many textbooks) and used for structure determination.
  • NMR crystallography of disordered solids. We study the structure and dynamics of disordered solids by a combination of SS-NMR experiments and advanced quantum-chemical calculations. We apply these methods to a variety of disordered systems, such as solid hydrates of biomolecules or materials with potential applications in nanodevices.

2012–2013 Marie Curie Fellowship (18 months), Solid-State NMR group, Department of Chemistry, Durham University, UK

2002–2006 Ph.D. in organic chemistry, Faculty of Science, Charles University, Prague. Ph.D. thesis: Synthesis of ellipticine derivatives, and NMR and theoretical study of their interactions with oligonucleotides. Supervisors: Dr. Buděšínský, Dr. Sejbal

2002–2003 Doctoral fellowship (10 months) with Prof. O. Castaño, Department of Physical Chemistry, University of Alcalá, Spain

1996–2002 MSc. in organic chemistry, Charles University, Prague. Diploma thesis: Synthesis of B-ring substituted lupane derivatives. Supervisor: Dr. Sejbal


Since 9/2020 Head of the NMR Spectroscopy group, Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic

Since 2/2018 Associate Professor, Department of Organic Chemistry, Charles University Prague

2009–2012 and 2013–2020 Scientist, NMR Department, Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic


2017 EUROMAR Magnetic Resonance in Chemistry Young Scientist Award

2015 Petr Sedmera Award for Molecular Structure (the main author of the best NMR spectroscopy paper – Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics. Chem. Commun. 2015, 51, 13986–13989.)

2013 Otto Wichterle Award for selected, exceptionally outstanding, promising young scientists at the Academy of Sciences of the Czech Republic for his remarkable contributions to the advancement of scientific knowledge in a given area of science

2012 Petr Sedmera Award for Molecular Structure (the main author of the best NMR spectroscopy paper – Computational and Experimental Evidence of Through Space NMR J-coupling of Hydrogen Atoms. Chem. Eur. J. 2012, 18, 981–986.)

2011 Ioannes Marcus Marci Spectroscopic Society Award for the best set of spectroscopy papers of a young scientist (under 35)

Selected papers

Experimental and Theoretical Evidence of Spin‐Orbit Heavy Atom on the Light Atom <sup>1</sup>H NMR Chemical Shifts Induced through H⋅⋅⋅I<sup>−</sup> Hydrogen Bond
Experimental and Theoretical Evidence of Spin‐Orbit Heavy Atom on the Light Atom 1H NMR Chemical Shifts Induced through H⋅⋅⋅I Hydrogen Bond
Chemistry - A European Journal 26 (40): 8698-8702 (2020)
Spin‐orbit (SO) heavy‐atom on the light‐atom (SO‐HALA) effect is the largest relativistic effect caused by a heavy atom on its light‐atom neighbors, leading, for example, to unexpected NMR chemical shifts of 1H, 13C, and 15N nuclei. In this study, a combined experimental and theoretical evidence for the SO‐HALA effect transmitted through hydrogen bond is presented. Solid‐state NMR data for a series of 4‐dimethylaminopyridine salts containing I, Br and Cl counter ions were obtained experimentally and by theoretical calculations. A comparison of the experimental chemical shifts with those calculated by a standard DFT methodology without the SO contribution to the chemical shifts revealed a remarkable error of the calculated proton chemical shift of a hydrogen atom that is in close contact with the iodide anion. The addition of the relativistic SO correction in the calculations significantly improves overall agreement with the experiment and confirms the propagation of the SO‐HALA…
Tautomerism of Guanine Analogues
Biomolecules 10 (2): 170 (2020)
Tautomerism of azo dyes in the solid state studied by 15N, 14N, 13C and 1H NMR spectroscopy, X-ray diffraction and quantum-chemical calculations
Dyes and Pigments 178: 108342 (2020)
Towards Accurate Predictions of Proton NMR Spectroscopic Parameters in Molecular Solids
ChemPhysChem 21 (18): 2075-2083 (2020)
Polysubstituted 5‐Phenylazopyrimidines Extremely Fast Non‐Ionic Photochromic Oscillators
Angewandte Chemie International Edition 59 (36): 15590-15594 (2020)

Latest publications An Interactive Website with Exercises in Solving Structures from NMR Spectra
Journal of Chemical Education 100 (2): 962–968 (2023)
Design and Synthesis of Novel HIV-1 NNRTIs with Bicyclic Cores and with Improved Physicochemical Properties
Journal of Medicinal Chemistry 66 (3): 1761–177 (2023)
Influence of High Pressure on the Pedal-like Motion and Photoreactivity in the Cocrystals of 1,2-Di(4-pyridyl)ethylene with trans-2-(4-Fluorophenyl)vinylboronic Acid
Crystal Growth and Design 23 (1): 246–255 (2023)