Michal Straka

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Radek MarekProfessor of Chemistry, Masaryk University, CEITECVerified email at chemi.muni.cz
Jan VíchaVerified email at utb.cz
Pekka PyykkoProfessor of Chemistry, University of HelsinkiVerified email at helsinki.fi
Cina Foroutan-NejadInstitute of Organic Chemistry, Polish Academy of SciencesVerified email at icho.edu.pl
Stanislav KomorovskyResearcher, Institute of inorganic chemistry, Slovak academy of sciencesVerified email at savba.sk
Prof. Dr. Sebastian RiedelFreie Universität BerlinVerified email at fu-berlin.de
Perttu LanttoUniversity Researcher (Associate Professor), NMR Research Unit, University of OuluVerified email at oulu.fi
Adam JarošIOCB AS CRVerified email at uochb.cas.cz
Michal RepiskyHylleraas Centre for Quantum Molecular Sciences, University of Tromsø, NorwayVerified email at uit.no
Dage SundholmProfessor in theoretical and computational chemistryVerified email at helsinki.fi
Lubomir RulisekInstitute of Organic Chemistry and Biochemistry, Czech Academy of SciencesVerified email at uochb.cas.cz
Ladislav BendaPostdoctoral researcher, ENS LyonVerified email at ens-lyon.fr
Yoshiyuki TanakaFaculty of Pharmaceutical Sciences, Tokushima Bunri UniversityVerified email at ph.bunri-u.ac.jp
Jana RoithovaRadboud University NijmegenVerified email at science.ru.nl
Kenneth RuudHylleraas Centre for Quantum Molecular Sciences, University of Tromsø-The Arctic University ofVerified email at uit.no
Michal HocekInstitute of Organic Chemistry and Biochemistry ASCRVerified email at natur.cuni.cz
Valery AndrushchenkoInstitute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech RepublicVerified email at uochb.cas.cz
Jakub KaminskyInstitute of Organic Chemistry and BiochemistryVerified email at uochb.cas.cz
Zahra BadriCEITEC-Central European Institute of Technology, Masaryk University, Brno, Czech RepublicVerified email at mail.muni.cz
HegetschweilerSaarland UniversityVerified email at mx.uni-saarland.de

Michal Straka

Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences

Verified email at uochb.cas.cz

endohedral fullerenes relativistic effects in NMR actinide compounds molecular properties


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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	197	2000
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	136	2020
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	127	2001
Ab initio study of bonding trends for f0 actinide oxyfluoride species M Straka, KG Dyall, P Pyykkö Theoretical Chemistry Accounts 106, 393-403, 2001	103	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	93	2015
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
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	82	2008
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	77	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	69	2019
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	68	2017
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
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	66	2015
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	65	2010
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	64	2018
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	58	2005
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	55	2010
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	55	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	55	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	54	2015
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	53	2016

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