| Relativistic heavy-neighbor-atom effects on NMR shifts: Concepts and trends across the periodic table J Vı́cha, J Novotny, S Komorovsky, M Straka, M Kaupp, R Marek Chemical reviews 120 (15), 7065-7103, 2020 | 234 | 2020 |
| Ab initio studies of the dimers (HgH 2) 2 and (HgMe 2) 2. Metallophilic attraction and the van der Waals radii of mercury P Pyykkö, M Straka Physical Chemistry Chemical Physics 2 (11), 2489-2493, 2000 | 200 | 2000 |
| Magnetic-Shielding Calculations on Al42-and Analogues. A New Family of Aromatic Molecules? J Jusélius, M Straka, D Sundholm The Journal of Physical Chemistry A 105 (43), 9939-9944, 2001 | 129 | 2001 |
| Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches J Vícha, J Novotný, M Straka, M Repisky, K Ruud, S Komorovsky, R Marek Physical Chemistry Chemical Physics 17 (38), 24944-24955, 2015 | 106 | 2015 |
| Ab initio study of bonding trends for f0 actinide oxyfluoride species M Straka, KG Dyall, P Pyykkö Theoretical Chemistry Accounts 106 (6), 393-403, 2001 | 106 | 2001 |
| Relativistic spin–orbit heavy atom on the light atom NMR chemical shifts: general trends across the periodic table explained J Vícha, S Komorovsky, M Repisky, R Marek, M Straka Journal of Chemical Theory and Computation 14 (6), 3025-3039, 2018 | 92 | 2018 |
| Toward Calculations of the 129Xe Chemical Shift in Xe@C60 at Experimental Conditions: Relativity, Correlation, and Dynamics M Straka, P Lantto, J Vaara The Journal of Physical Chemistry A 112 (12), 2658-2668, 2008 | 90 | 2008 |
| Linking the character of the metal–ligand bond to the ligand NMR shielding in transition-metal complexes: NMR contributions from spin–orbit coupling J Novotný, J Vícha, PL Bora, M Repisky, M Straka, S Komorovsky, ... Journal of Chemical Theory and Computation 13 (8), 3586-3601, 2017 | 89 | 2017 |
| Mechanism of spin–orbit effects on the ligand NMR chemical shift in transition-metal complexes: Linking NMR to EPR J Vícha, M Straka, ML Munzarová, R Marek Journal of chemical theory and computation 10 (4), 1489-1499, 2014 | 89 | 2014 |
| Fullerene-based switching molecular diodes controlled by oriented external electric fields A Jaros, EF Bonab, M Straka, C Foroutan-Nejad Journal of the American Chemical Society 141 (50), 19644-19654, 2019 | 86 | 2019 |
| Why are hexavalent uranium cyanides rare while U–F and U–O bonds are common and short? M Straka, M Patzschke, P Pyykkö Theoretical Chemistry Accounts 109 (6), 332-340, 2003 | 83 | 2003 |
| Formation and structure of the potassium complex of valinomycin in solution studied by Raman optical activity spectroscopy S Yamamoto, M Straka, H Watarai, P Bouř Physical Chemistry Chemical Physics 12 (36), 11021-11032, 2010 | 72 | 2010 |
| Understanding the electronic factors responsible for ligand spin–orbit NMR shielding in transition-metal complexes J Vícha, C Foroutan-Nejad, T Pawlak, ML Munzarová, M Straka, R Marek Journal of Chemical Theory and Computation 11 (4), 1509-1517, 2015 | 68 | 2015 |
| Validation of density functional methods for computing structures and energies of mercury (IV) complexes S Riedel, M Straka, M Kaupp Physical Chemistry Chemical Physics 6 (6), 1122-1127, 2004 | 67 | 2004 |
| Spectroscopic and Computational Evidence of Intramolecular AuI⋅⋅⋅H+−N Hydrogen Bonding M Straka, E Andris, J Vícha, A Růžička, J Roithová, L Rulíšek Angewandte Chemie International Edition 58 (7), 2011-2016, 2019 | 66 | 2019 |
| Dipolar molecules inside C 70: an electric field-driven room-temperature single-molecule switch C Foroutan-Nejad, V Andrushchenko, M Straka Physical Chemistry Chemical Physics 18 (48), 32673-32677, 2016 | 62 | 2016 |
| A London-type formula for the dispersion interactions of endohedral A@ B systems P Pyykkö, C Wang, M Straka, J Vaara Physical Chemistry Chemical Physics 9 (23), 2954-2958, 2007 | 62 | 2007 |
| Calculation of 19F NMR chemical shifts in uranium complexes using density functional theory and pseudopotentials M Straka, M Kaupp Chemical physics 311 (1-2), 45-56, 2005 | 62 | 2005 |
| Unwilling U–U bonding in U 2@ C 80: cage-driven metal–metal bonds in di-uranium fullerenes C Foroutan-Nejad, J Vícha, R Marek, M Patzschke, M Straka Physical Chemistry Chemical Physics 17 (37), 24182-24192, 2015 | 60 | 2015 |
| Formation of a Thymine‐HgII‐Thymine Metal‐Mediated DNA Base Pair: Proposal and Theoretical Calculation of the Reaction Pathway J Šebera, J Burda, M Straka, A Ono, C Kojima, Y Tanaka, V Sychrovský Chemistry–A European Journal 19 (30), 9884-9894, 2013 | 60 | 2013 |
Radek MarekProfessor of Chemistry, Masaryk University, CEITECVerified email at chemi.muni.cz
