| Year |
Citation |
Score |
| 2023 |
Jaroš A, Straka M. Unraveling actinide-actinide bonding in fullerene cages: a DFT methodological study. Physical Chemistry Chemical Physics : Pccp. 25: 31500-31513. PMID 37962545 DOI: 10.1039/d3cp03606e |
0.79 |
|
| 2023 |
Tučková L, Jaroš A, Foroutan-Nejad C, Straka M. A quest for ideal electric field-driven MX@C endohedral fullerene memristors: which MX fits the best? Physical Chemistry Chemical Physics : Pccp. 25: 14245-14256. PMID 37171279 DOI: 10.1039/d3cp01149f |
0.76 |
|
| 2023 |
Vícha J, Vaara J, Straka M. The essential role of symmetry in understanding He chemical shifts in endohedral helium fullerenes. Physical Chemistry Chemical Physics : Pccp. PMID 37000500 DOI: 10.1039/d3cp00256j |
0.591 |
|
| 2023 |
Andris E, Straka M, Vrána J, Růžička A, Roithová J, Rulíšek L. Can Copper(I) and Silver(I) be Hydrogen Bond Acceptors? Chemistry (Weinheim An Der Bergstrasse, Germany). e202203769. PMID 36807421 DOI: 10.1002/chem.202203769 |
0.342 |
|
| 2021 |
Jaroš A, Foroutan-Nejad C, Straka M. Correction to From π Bonds without σ Bonds to the Longest Metal-Metal Bond Ever: A Survey on Actinide-Actinide Bonding in Fullerenes. Inorganic Chemistry. 60: 505-506. PMID 33351597 DOI: 10.1021/acs.inorgchem.0c03572 |
0.769 |
|
| 2020 |
Hacaperková E, Jaroš A, Kotek J, Notni J, Straka M, Kubíček V, Hermann P. Al(III)-NTA-fluoride: a simple model system for Al-F binding with interesting thermodynamics. Dalton Transactions (Cambridge, England : 2003). 49: 13726-13736. PMID 32996963 DOI: 10.1039/d0dt02644a |
0.722 |
|
| 2020 |
Jaroš A, Foroutan-Nejad C, Straka M. From π Bonds without σ Bonds to the Longest Metal-Metal Bond Ever: A Survey on Actinide-Actinide Bonding in Fullerenes. Inorganic Chemistry. 59: 12608-12615. PMID 32845126 DOI: 10.1021/Acs.Inorgchem.0C01713 |
0.787 |
|
| 2020 |
Vı Cha J, Novotný J, Komorovsky S, Straka M, Kaupp M, Marek R. Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table. Chemical Reviews. PMID 32574047 DOI: 10.1021/Acs.Chemrev.9B00785 |
0.542 |
|
| 2020 |
Vícha J, Švec P, Růžičková Z, Samsonov MA, Bártová K, Růžička A, Straka M, Dračínský M. Experimental and Theoretical Evidence of Spin-Orbit Heavy Atom on the Light Atom 1 H NMR Chemical Shifts Induced through H⋅⋅⋅I- Hydrogen Bond. Chemistry: a European Journal. 26: 8669-8669. PMID 32297684 DOI: 10.1002/Chem.202001532 |
0.452 |
|
| 2020 |
Vícha J, Švec P, Růžičková Z, Samsonov MA, Bártová K, Růžička A, Straka M, Dračínský M. Front Cover: Experimental and Theoretical Evidence of Spin‐Orbit Heavy Atom on the Light Atom 1H NMR Chemical Shifts Induced through H⋅⋅⋅I− Hydrogen Bond (Chem. Eur. J. 40/2020) Chemistry: a European Journal. 26: 8665-8665. DOI: 10.1002/Chem.202002352 |
0.41 |
|
| 2019 |
Jaroš A, Bonab EF, Straka M, Foroutan-Nejad C. Fullerene-Based Switching Molecular Diodes Controlled by Oriented External Electric Fields. Journal of the American Chemical Society. 141: 19644-19654. PMID 31744293 DOI: 10.1021/Jacs.9B07215 |
0.741 |
|
| 2019 |
Vícha J, Foroutan-Nejad C, Straka M. 1H NMR is not a proof of hydrogen bonds in transition metal complexes. Nature Communications. 10: 1-3. PMID 30967536 DOI: 10.1038/S41467-019-09625-9 |
0.421 |
|
| 2019 |
Straka M, Andris E, Vícha J, Růžička A, Roithová J, Rulíšek L. Spectroscopic and Computational Evidence of Intramolecular AuI⋅⋅⋅H+−N Hydrogen Bonding Angewandte Chemie. 58: 2011-2016. PMID 30600866 DOI: 10.1002/Anie.201811982 |
0.459 |
|
| 2018 |
Frenking G, Foroutan-Nejad C, Straka M, Fernandez I. Buckyball Difluoride F2-@C60+; a Single-Molecule Crystal. Angewandte Chemie (International Ed. in English). PMID 30152567 DOI: 10.1002/Anie.201809699 |
0.356 |
|
| 2018 |
Vícha J, Komorovsky S, Repisky M, Marek R, Straka M. Relativistic Spin-Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained. Journal of Chemical Theory and Computation. PMID 29676906 DOI: 10.1021/Acs.Jctc.8B00144 |
0.377 |
|
| 2018 |
Jaroš A, Badri Z, Bora PL, Bonab EF, Marek R, Straka M, Foroutan-Nejad C. How Does a Container Affect Acidity of its Content: Charge-Depletion Bonding Inside Fullerenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29431245 DOI: 10.1002/Chem.201706017 |
0.78 |
|
| 2017 |
Roukala J, Straka M, Taubert S, Vaara J, Lantto P. Ratcheting rotation or speedy spinning: EPR and dynamics of Sc3C2@C80. Chemical Communications. 53: 8992-8995. PMID 28745377 DOI: 10.1039/C7Cc04695B |
0.605 |
|
| 2017 |
Novotny J, Vícha J, Bora PL, Repisky M, Straka M, Komorovsky S, Marek R. Linking the Character of Metal-Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin-Orbit Coupling. Journal of Chemical Theory and Computation. PMID 28682632 DOI: 10.1021/Acs.Jctc.7B00444 |
0.426 |
|
| 2017 |
Kaminský J, Vícha J, Bouř P, Straka M. Properties of the Only Thorium Fullerene, Th@C84, Uncovered Journal of Physical Chemistry A. 121: 3128-3135. PMID 28375617 DOI: 10.1021/Acs.Jpca.7B00346 |
0.398 |
|
| 2016 |
Foroutan-Nejad C, Andrushchenko V, Straka M. Dipolar molecules inside C70: an electric field-driven room-temperature single-molecule switch Physical Chemistry Chemical Physics. 18: 32673-32677. PMID 27892557 DOI: 10.1039/C6Cp06986J |
0.337 |
|
| 2016 |
Vícha J, Marek R, Straka M. High-Frequency H NMR Chemical Shifts of Sn and Pb Hydrides Induced by Relativistic Effects: Quest for Pb Hydrides. Inorganic Chemistry. 55: 10302-10309. PMID 27681471 DOI: 10.1021/Acs.Inorgchem.6B01575 |
0.358 |
|
| 2016 |
Vícha J, Marek R, Straka M. High-Frequency 13C and 29Si NMR Chemical Shifts in Diamagnetic Low-Valence Compounds of TlI and PbII: Decisive Role of Relativistic Effects Inorganic Chemistry. 55: 1770-1781. PMID 26820039 DOI: 10.1021/Acs.Inorgchem.5B02689 |
0.407 |
|
| 2015 |
Vícha J, Foroutan-Nejad C, Pawlak T, Munzarová ML, Straka M, Marek R. Understanding the electronic factors responsible for ligand spin-orbit NMR shielding in transition-metal complexes Journal of Chemical Theory and Computation. 11: 1509-1517. PMID 26574362 DOI: 10.1021/Ct501089Z |
0.402 |
|
| 2015 |
Vícha J, Novotný J, Straka M, Repisky M, Ruud K, Komorovsky S, Marek R. Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches. Physical Chemistry Chemical Physics : Pccp. 17: 24944-55. PMID 26344822 DOI: 10.1039/C5Cp04214C |
0.43 |
|
| 2015 |
Foroutan-Nejad C, Vícha J, Marek R, Patzschke M, Straka M. Unwilling U-U bonding in U2@C80: cage-driven metal-metal bonds in di-uranium fullerenes. Physical Chemistry Chemical Physics. 17: 24182-24192. PMID 26325667 DOI: 10.1039/C5Cp04280A |
0.781 |
|
| 2015 |
Karjalainen J, Vaara J, Straka M, Lantto P. Xenon NMR of liquid crystals confined to cylindrical nanocavities: a simulation study Physical Chemistry Chemical Physics. 17: 7158-7171. PMID 25690809 DOI: 10.1039/C4Cp04868G |
0.578 |
|
| 2014 |
Vícha J, Straka M, Munzarová ML, Marek R. Mechanism of Spin-Orbit Effects on the Ligand NMR Chemical Shift in Transition-Metal Complexes: Linking NMR to EPR. Journal of Chemical Theory and Computation. 10: 1489-1499. PMID 26580365 DOI: 10.1021/Ct400726Y |
0.393 |
|
| 2014 |
Straka M, Štěpánek P, Coriani S, Vaara J. Nuclear spin circular dichroism in fullerenes: a computational study. Chemical Communications (Cambridge, England). 50: 15228-31. PMID 25341745 DOI: 10.1039/C4Cc07271E |
0.592 |
|
| 2014 |
Jakl M, Straka M, Dytrtová JJ, Roithová J. Formation and stability of calcium complexes of dimethyl sulfoxide in water International Journal of Mass Spectrometry. 360: 8-14. DOI: 10.1016/J.Ijms.2014.01.001 |
0.332 |
|
| 2013 |
Šebera J, Burda J, Straka M, Ono A, Kojima C, Tanaka Y, Sychrovský V. Formation of a thymine-Hg(II)-thymine metal-mediated DNA base pair: proposal and theoretical calculation of the reaction pathway. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 9884-94. PMID 23766024 DOI: 10.1002/Chem.201300460 |
0.33 |
|
| 2013 |
Standara S, Kulhánek P, Marek R, Straka M. 129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent Journal of Computational Chemistry. 34: 1890-1898. PMID 23703381 DOI: 10.1002/Jcc.23334 |
0.38 |
|
| 2013 |
Kaminský J, Buděšínský M, Taubert S, Bouř P, Straka M. Fullerene C70 characterization by 13C NMR and the importance of the solvent and dynamics in spectral simulations Physical Chemistry Chemical Physics. 15: 9223-9230. PMID 23653057 DOI: 10.1039/C3Cp50657F |
0.379 |
|
| 2013 |
Štěpánek P, Straka M, Andrushchenko V, Bouř P. Communication: Fullerene resolution by the magnetic circular dichroism Journal of Chemical Physics. 138: 151103-151103. PMID 23614405 DOI: 10.1063/1.4802763 |
0.339 |
|
| 2013 |
Toušek J, Straka M, Sklenář V, Marek R. Origin of the Conformational Modulation of the 13C NMR Chemical Shift of Methoxy Groups in Aromatic Natural Compounds Journal of Physical Chemistry A. 117: 661-669. PMID 23270456 DOI: 10.1021/Jp310470F |
0.42 |
|
| 2012 |
Benda L, Straka M, Sychrovský V, Bouř P, Tanaka Y. Detection of Mercury−TpT Dinucleotide Binding by Raman Spectra: A Computational Study Journal of Physical Chemistry A. 116: 8313-8320. PMID 22803635 DOI: 10.1021/Jp3045077 |
0.341 |
|
| 2012 |
Lantto P, Standara S, Riedel S, Vaara J, Straka M. Exploring new 129Xe chemical shift ranges in HXeY compounds: hydrogen more relativistic than xenon Physical Chemistry Chemical Physics. 14: 10944-10952. PMID 22782133 DOI: 10.1039/C2Cp41240C |
0.645 |
|
| 2011 |
Standara S, Bouzková K, Straka M, Zacharová Z, Hocek M, Marek J, Marek R. Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines. Physical Chemistry Chemical Physics : Pccp. 13: 15854-64. PMID 21814700 DOI: 10.1039/C1Cp20680J |
0.409 |
|
| 2011 |
Benda L, Straka M, Tanaka Y, Sychrovský V. On the role of mercury in the non-covalent stabilisation of consecutive U-Hg(II)-U metal-mediated nucleic acid base pairs: metallophilic attraction enters the world of nucleic acids. Physical Chemistry Chemical Physics. 13: 100-103. PMID 21049099 DOI: 10.1039/C0Cp01534B |
0.335 |
|
| 2011 |
Standara S, Kulhánek P, Marek R, Horníček J, Bouř P, Straka M. Simulations of 129Xe NMR chemical shift of atomic xenon dissolved in liquid benzene Theoretical Chemistry Accounts. 129: 677-684. DOI: 10.1007/S00214-011-0930-Z |
0.357 |
|
| 2010 |
Maloň P, Bednárová L, Straka M, Krejčí L, Kumprecht L, Kraus T, Kubáňová M, Baumruk V. Disulfide chromophore and its optical activity. Chirality. 22: E47-55. PMID 21038396 DOI: 10.1002/Chir.20851 |
0.331 |
|
| 2010 |
Yamamoto S, Straka M, Watarai H, Bouř P. Formation and structure of the potassium complex of valinomycin in solution studied by Raman optical activity spectroscopy Physical Chemistry Chemical Physics. 12: 11021-11032. PMID 20668727 DOI: 10.1039/C003277H |
0.336 |
|
| 2010 |
Wang C, Straka M, Pyykkö P. Formulations of the closed-shell interactions in endohedral systems Physical Chemistry Chemical Physics. 12: 6187-6203. PMID 20464010 DOI: 10.1039/B922808J |
0.517 |
|
| 2010 |
Standara S, Malináková K, Marek R, Marek J, Hocek M, Vaara J, Straka M. Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects. Physical Chemistry Chemical Physics : Pccp. 12: 5126-39. PMID 20445915 DOI: 10.1039/B921383J |
0.638 |
|
| 2010 |
Štěpánek P, Bouř P, Straka M. Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations Chemical Physics Letters. 500: 54-58. DOI: 10.1016/J.Cplett.2010.09.061 |
0.393 |
|
| 2009 |
Hyvärinen M, Vaara J, Goldammer A, Kutzky B, Hegetschweiler K, Kaupp M, Straka M. Characteristic spin-orbit induced 1H(CH2) chemical shifts upon deprotonation of group 9 polyamine aqua and alcohol complexes. Journal of the American Chemical Society. 131: 11909-18. PMID 19650656 DOI: 10.1021/Ja903637M |
0.69 |
|
| 2008 |
Taubert S, Straka M, Pennanen TO, Sundholm D, Vaara J. Dynamics and magnetic resonance properties of Sc3C2@C80 and its monoanion Physical Chemistry Chemical Physics. 10: 7158-7168. PMID 19039350 DOI: 10.1039/B811032H |
0.647 |
|
| 2008 |
Straka M, Lantto P, Vaara J. Toward calculations of the 129Xe chemical shift in Xe@C60 at experimental conditions: relativity, correlation, and dynamics. Journal of Physical Chemistry A. 112: 2658-2668. PMID 18303877 DOI: 10.1021/Jp711674Y |
0.609 |
|
| 2008 |
Riedel S, Straka M, Pyykkö P. Theoretical mapping of new L-(N+)-L family of species with donor-acceptor bonding between N+ and ligand L Journal of Molecular Structure-Theochem. 860: 128-136. DOI: 10.1016/J.Theochem.2008.03.029 |
0.568 |
|
| 2007 |
Straka M, Lantto P, Räsänen M, Vaara J. Theoretical predictions of nuclear magnetic resonance parameters in a novel organo-xenon species: chemical shifts and nuclear quadrupole couplings in HXeCCH. Journal of Chemical Physics. 127: 234314-234322. PMID 18154389 DOI: 10.1063/1.2805389 |
0.619 |
|
| 2007 |
Pyykkö P, Wang C, Straka M, Vaara J. A London-type formula for the dispersion interactions of endohedral A@B systems. Physical Chemistry Chemical Physics. 9: 2954-2958. PMID 17551618 DOI: 10.1039/B704695B |
0.654 |
|
| 2007 |
Lintuvuori J, Straka M, Vaara J. Nuclear magnetic resonance parameters of atomic xenon dissolved in Gay-Berne model liquid crystal. Physical Review E. 75: 31707. PMID 17500711 DOI: 10.1103/Physreve.75.031707 |
0.58 |
|
| 2006 |
Straka M, Vaara J. Density Functional Calculations of 3He Chemical Shift in Endohedral Helium Fullerenes: Neutral, Anionic, and Di-Helium Species Journal of Physical Chemistry A. 110: 12338-12341. PMID 17078633 DOI: 10.1021/Jp0638991 |
0.615 |
|
| 2006 |
Hrobárik P, Straka M, Pyykkö P. Computational study of bonding trends in the metalloactinyl series EThM and MThM' (E = N - , O, F + ; M, M' = Ir - , Pt, Au + ) Chemical Physics Letters. 431: 6-12. DOI: 10.1016/J.Cplett.2006.08.144 |
0.629 |
|
| 2005 |
Straka M, Pyykkö P. Linear HThThH: a candidate for a Th-Th triple bond. Journal of the American Chemical Society. 127: 13090-13091. PMID 16173705 DOI: 10.1021/Ja052723U |
0.551 |
|
| 2005 |
Riedel S, Straka M, Kaupp M. Can weakly coordinating anions stabilize mercury in its oxidation state +IV? Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 2743-55. PMID 15736276 DOI: 10.1002/Chem.200401130 |
0.531 |
|
| 2005 |
Straka M, Hrobárik P, Kaupp M. Understanding structure and bonding in early actinide 6d(0)5f0 MX6q (M = Th-Np; X = H, F) complexes in comparison with their transition metal 5d0 analogues. Journal of the American Chemical Society. 127: 2591-9. PMID 15725014 DOI: 10.1021/Ja044982+ |
0.597 |
|
| 2005 |
Murso A, Straka M, Kaupp M, Bertermann R, Stalke D. A Heterotopically Chelated Low-Valent Lead Amide1 Organometallics. 24: 3576-3578. DOI: 10.1021/Om0501677 |
0.485 |
|
| 2005 |
Straka M, Kaupp M. Calculation of 19F NMR chemical shifts in uranium complexes using density functional theory and pseudopotentials Chemical Physics. 311: 45-56. DOI: 10.1016/J.Chemphys.2004.10.041 |
0.579 |
|
| 2005 |
Straka M, Kaupp M, Roduner E. Understanding solvent effects on hyperfine coupling constants of cyclohexadienyl radicals Theoretical Chemistry Accounts. 114: 318-326. DOI: 10.1007/S00214-005-0680-X |
0.556 |
|
| 2004 |
Hegetschweiler K, Kuppert D, Huppert J, Straka M, Kaupp M. Spin-orbit-induced anomalous pH-dependence in (1)H NMR spectra of Co(III) amine complexes: a diagnostic tool for structure elucidation. Journal of the American Chemical Society. 126: 6728-38. PMID 15161301 DOI: 10.1021/Ja0316723 |
0.557 |
|
| 2004 |
Riedel S, Straka M, Kaupp M. Validation of density functional methods for computing structures and energies of mercury(IV) complexes Physical Chemistry Chemical Physics. 6: 1122-1127. DOI: 10.1039/B315019D |
0.552 |
|
| 2003 |
Straka M, Pyykkö P. One Metal and Forty Nitrogens. Ab Initio Predictions for Possible New High-Energy Pentazolides Inorganic Chemistry. 42: 8241-8249. PMID 14658874 DOI: 10.1021/Ic034702B |
0.53 |
|
| 2003 |
Straka M, Patzschke M, Pyykkö P. Why are hexavalent uranium cyanides rare while U–F and U–O bonds are common and short? Theoretical Chemistry Accounts. 109: 332-340. DOI: 10.1007/S00214-003-0441-7 |
0.65 |
|
| 2002 |
Pyykkö P, Straka M, Patzschke M. HgH4 and HgH6: further candidates for high-valent mercury compounds Chemical Communications. 1728-9. PMID 12196970 DOI: 10.1039/B203585E |
0.76 |
|
| 2002 |
Straka M. N6 ring as a planar hexagonal ligand in novel M(η6-N6) species Chemical Physics Letters. 358: 531-536. DOI: 10.1016/S0009-2614(02)00665-6 |
0.367 |
|
| 2001 |
Jusélius J, Straka M, Sundholm D. Magnetic-Shielding Calculations on Al42-and Analogues. A New Family of Aromatic Molecules? The Journal of Physical Chemistry A. 105: 9939-9944. DOI: 10.1021/Jp012346H |
0.345 |
|
| 2001 |
Straka M, Dyall KG, Pyykkö P. Ab initio study of bonding trends for f0 actinide oxyfluoride species Theoretical Chemistry Accounts. 106: 393-403. DOI: 10.1007/S002140100295 |
0.587 |
|
| 2001 |
Pelikán P, Košuth M, Biskupič S, Noga J, Straka M, Zajac A, Baňacký P. Electron structure of polysilanes. Are these polymers one-dimensional systems? International Journal of Quantum Chemistry. 84: 157-168. DOI: 10.1002/Qua.1318 |
0.324 |
|
| 2000 |
Pyykkö P, Straka M. Ab initio studies of the dimers (HgH2)2 and (HgMe2)2. Metallophilic attraction and the van der Waals radii of mercury Physical Chemistry Chemical Physics. 2: 2489-2493. DOI: 10.1039/B001171L |
0.53 |
|
| 2000 |
Pyykkö P, Runeberg N, Straka M, Dyall KG. Could uranium(XII)hexoxide, UO6 (Oh) exist? Chemical Physics Letters. 328: 415-419. DOI: 10.1016/S0009-2614(00)00958-1 |
0.559 |
|
| 2000 |
Zajac A, Pelikán P, Minár J, Noga J, Straka M, Baňacký P, Biskupič S. The Structure and Properties of Graphite Monofluoride Using the Three-Dimensional Cyclic Cluster Approach Ieee Journal of Solid-State Circuits. 150: 286-293. DOI: 10.1006/Jssc.1999.8593 |
0.307 |
|
| 1999 |
Pyykkö P, Straka M, Tamm T. Calculations on indium and thallium cyclopentadienyls. Metal metal interactions and possible new species Physical Chemistry Chemical Physics. 1: 3441-3444. DOI: 10.1039/A903008E |
0.572 |
|
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