| 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 | 192 | 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 | 125 | 2001 |
| 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 | 101 | 2001 |
| 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 | 79 | 2003 |
| 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 | 71 | 2015 |
| 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 | 65 | 2008 |
| 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 | 65 | 2004 |
| 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 | 59 | 2010 |
| 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 | 58 | 2014 |
| 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 | 56 | 2015 |
| Understanding Structure and Bonding in Early Actinide 6d05f0 MX6 q (M= Th− Np; X= H, F) Complexes in Comparison with Their Transition Metal 5d0 Analogues M Straka, P Hrobárik, M Kaupp Journal of the American Chemical Society 127 (8), 2591-2599, 2005 | 54 | 2005 |
| 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 | 53 | 2005 |
| 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 | 51 | 2020 |
| Calculations on indium and thallium cyclopentadienyls. Metal–metal interactions and possible new species P Pyykkö, M Straka, T Tamm Physical Chemistry Chemical Physics 1 (15), 3441-3444, 1999 | 50 | 1999 |
| Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects S Standara, K Maliňáková, R Marek, J Marek, M Hocek, J Vaara, M Straka Physical Chemistry Chemical Physics 12 (19), 5126-5139, 2010 | 48 | 2010 |
| One metal and forty nitrogens. Ab initio predictions for possible new high-energy pentazolides M Straka, P Pyykkö Inorganic chemistry 42 (25), 8241-8249, 2003 | 48 | 2003 |
| 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 | 45 | 2017 |
| 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 | 44 | 2007 |
| 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 | 43 | 2013 |
| Theoretical predictions of nuclear magnetic resonance parameters in a novel organo-xenon species: Chemical shifts and nuclear quadrupole couplings in HXeCCH M Straka, P Lantto, M Räsänen, J Vaara The Journal of chemical physics 127 (23), 234314, 2007 | 42 | 2007 |
Radek MarekProfessor of Chemistry, Masaryk University, CEITECVerified email at chemi.muni.cz
