Michal Straka
Michal Straka
Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences
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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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