Masaryk University

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    2023

    1. STOŠEK, Jakub, Hugo SEMRÁD, Ctibor MAZAL and Markéta MUNZAROVÁ. Mechanistic Analysis of Alkyne Haloboration: A DFT, MP2, and DLPNO-CCSD(T) Study. Journal of Physical Chemistry A. American Chemical Society, vol. 127, No 30, p. 6135-6146. ISSN 1089-5639. doi:10.1021/acs.jpca.3c00607. 2023.

    2022

    1. KALLA, Erik, Hugo SEMRÁD, Miriama MATEÁŠOVÁ and Markéta MUNZAROVÁ. DFT Analysis of Diels-Alder Reactions for the Preparation of Forskolin Derivatives. In 18th Central European Symposium on Theoretical Chemistry, Balatonszárszó, Hungary. 2022.

    2021

    1. SEMRÁD, Hugo, Ctibor MAZAL and Markéta MUNZAROVÁ. Free Radical Isomerizations in Acetylene Bromoboration Reaction. Molecules. MDPI, vol. 26, No 9, p. "2501", 15 pp. ISSN 1420-3049. doi:10.3390/molecules26092501. 2021.

    2020

    1. POLÁŠEK, Jan, Hugo SEMRÁD, Jakub STOŠEK, Jan PACIOREK, Markéta MUNZAROVÁ and Ctibor MAZAL. Stereoselective Bromoboration of Acetylene with Boron Tribromide. A Simple preparation of (Z)-Bromovinylboronates. In XIIIth Workshop on Modern Methods in Quantum Chemistry. ISBN 978-80-973578-0-1. 2020.
    2. POLÁŠEK, Jan, Jan PACIOREK, Jakub STOŠEK, Hugo SEMRÁD, Markéta MUNZAROVÁ and Ctibor MAZAL. Stereoselective Bromoboration of Acetylene with Boron Tribromide: Preparation and Cross-Coupling Reactions of (Z)-Bromovinylboronates. The Journal of Organic Chemistry. Washington, D.C.: American Chemical Society, vol. 85, No 11, p. 6992-7000. ISSN 0022-3263. doi:10.1021/acs.joc.0c00341. 2020.

    2019

    1. SEMRÁD, Hugo and Markéta MUNZAROVÁ. Reaction Energetics & Diels-Alder Reaction Profiles for Enediones and Decalines by Means of DFT. In 17th Central European Symposium on Theoretical Chemistry. 2019.

    2018

    1. SEMRÁD, Hugo and Markéta MUNZAROVÁ. A DFT Study of Radical Z/E Isomerization of BBr2C2H2Br. In 16th Central European Symposium on Theoretical Chemistry. 2018.
    2. STOŠEK, Jakub, Hugo SEMRÁD, Polášek JAN, Ctibor MAZAL and Markéta MUNZAROVÁ. Experimental and quantum chemical studies of alkyne bromoboration. In 9th Barrande-Vltava French-Czech Chemistry Meeting. 2018.
    3. STOŠEK, Jakub, Markéta MUNZAROVÁ and Ctibor MAZAL. Quantum Chemical Studies of Acetylene Bromoboration. In 16th Central European Symposium on Theoretical Chemistry. 2018.

    2017

    1. BRHELOVÁ, Michaela, Milan POTÁČEK, Hugo SEMRÁD, Markéta MUNZAROVÁ, Iveta TŘÍSKOVÁ and Libuše TRNKOVÁ. Conjugated Aromatic systems in Synthesis and their Properties. In Jiří Ludvík, Ludmila Šimková. 50th Heyrovsky Discussions. 1st ed. Praha: J. Heyrovského ústav fyzikální chemie. p. 79-79. ISBN 978-80-87351-43-7. 2017.
    2. SEMRÁD, Hugo, Jakub STOŠEK, Pavel KUBÁČEK and Markéta MUNZAROVÁ. Orbital interactions between C2H2, BBr3, and HBr influencing stereospecificity of acetylene bromoboration. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. WASHINGTON: AMER CHEMICAL SOC. p. "Amer Chem Soc"-"1", 2 pp. ISSN 0065-7727. 2017.

    2016

    1. SEMRÁD, Hugo, Jakub STOŠEK and Markéta MUNZAROVÁ. Ab initio studies of the acetylene bromoboration mechanism. In 52nd Symposium on Theoretical Chemistry - Chemistry in Solution, Ruhr Universitaet Bochum, 2016. 2016.
    2. VÍCHA, Jan, Martin BABINSKÝ, Gabriel DEMO, Olga OTRUSINOVÁ, Séverine JANSEN, Blanka PEKÁROVÁ, Lukáš ŽÍDEK and Markéta MUNZAROVÁ. The influence of Mg2+ coordination on 13C and 15N chemical shifts in CKI1RD protein domain from experiment and molecular dynamics/density functional theory calculations. Proteins: Structure, Function, and Bioinformatics. vol. 84, No 5, p. 686-699. ISSN 0887-3585. doi:10.1002/prot.25019. 2016.

    2015

    1. BRHELOVÁ, Michaela, Hugo SEMRÁD, Markéta MUNZAROVÁ, Iveta PILAŘOVÁ, Libuše TRNKOVÁ and Milan POTÁČEK. SYNTHESIS OF CONJUGATED AROMATIC SYSTEMS AND THEIR PROPERTIES. In Libuše Trnková. XV. Workshop of Physical Chemists and Electrochemists. 1st ed. Brno: Masarykova Univerzita. p. 137-141. ISBN 978-80-210-7857-4. 2015.
    2. POTÁČEK, Milan, Michaela BRHELOVÁ, Markéta MUNZAROVÁ, Hugo SEMRÁD, Libuše TRNKOVÁ and Iveta PILAŘOVÁ. Synthesis of conjugated systems with nitrone skeleton. In 16th Blue Danube Symposium on Heterocyclic Chemistry, Programme & Book of Abstracts. ISBN 978-963-9970-55-7. 2015.
    3. VÍCHA, Jan, Cina FOROUTANNEJAD, Tomasz PAWLAK, Markéta MUNZAROVÁ, Michal STRAKA and Radek MAREK. Understanding the electronic factors responsible for ligand spin-orbit NMR shielding in transition-metal complexes. Journal of Chemical Theory and Computation. Washington D.C.: American Chemical Society, vol. 11, No 4, p. 1509-1517. ISSN 1549-9618. doi:10.1021/ct501089z. 2015.

    2014

    1. VÍCHA, Jan, Michal STRAKA, Markéta MUNZAROVÁ and Radek MAREK. 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. Washington: American Chemical Society, vol. 10, No 4, p. 1489-1499. ISSN 1549-9618. doi:10.1021/ct400726y. 2014.

    2013

    1. PŘECECHTĚLOVÁ, Jana, Markéta MUNZAROVÁ, Juha VAARA, Jan NOVOTNÝ, Martin DRAČÍNSKÝ and Vladimír SKLENÁŘ. Toward Reproducing Sequence Trends in Phosphorus Chemical Shifts for Nucleic Acids by MD/DFT Calculations. Journal of Chemical Theory and Computation. WASHINGTON: AMER CHEMICAL SOC, vol. 9, No 3, p. 1641-1656. ISSN 1549-9618. doi:10.1021/ct300488y. 2013.

    2011

    1. PAWLAK, Tomasz, Markéta MUNZAROVÁ, Leszek PAZDERSKI and Radek MAREK. Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes. Journal of Chemical Theory and Computation. ACS, vol. 7, No 12, p. 3909-3923. ISSN 1549-9618. doi:10.1021/ct200366n. 2011.

    2010

    1. PŘECECHTĚLOVÁ, Jana, Petr NOVÁK, Markéta MUNZAROVÁ, Martin KAUPP and Vladimír SKLENÁŘ. Phosphorus Chemical Shifts in a Nucleic Acid Backbone from Combined Molecular Dynamics and Density Functional Calculations. The Journal of the American Chemical Society. Washington, D.C.: American Chemical Society, vol. 132, No 48, p. 17139–17148. ISSN 0002-7863. 2010.

    2008

    1. PŘECECHTĚLOVÁ, Jana, Petr PADRTA, Markéta MUNZAROVÁ and Vladimír SKLENÁŘ. 31P Chemical Shift Tensors for Canonical and Non-Canonical Nucleic Acid Conformations: DFT Calculations and NMR Implications. Journal of Physical Chemistry B. American Chemical Society, vol. 112, No 11, p. 3470-3478. ISSN 1520-6106. 2008.

    2007

    1. PRECECHTELOVA, Jana, Markéta MUNZAROVÁ and Vladimír SKLENÁŘ. Conformational Dependence of 31P Chemical Shift Tensors in Nucleic Acids. In Viral RNA: Structure, Function and Targeting. Heidelberg: EMBL Heidelberg. p. 8-8. 2007.
    2. PŘECECHTĚLOVÁ, Jana, Petr PADRTA, Markéta MUNZAROVÁ and Vladimír SKLENÁŘ. P-31 Chemical Shift Tensors in RNA and DNA Backbone. A DFT Study of Conformational Dependence and Its Implications for NMR Studies. In 43rd Symposium on Theoretical Chemistry: Large, Non-Biological Systems. 2007.
    3. PRECECHTELOVA, Jana, Markéta MUNZAROVÁ, Petr NOVÁK and Vladimír SKLENÁŘ. Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbobe: A DFT Study. Journal of Physical Chemistry B. American Chemical Society, vol. 111, No 12, p. 2658-2667. ISSN 1520-6106. 2007.

    2006

    1. PŘECECHTĚLOVÁ, Jana, Markéta MUNZAROVÁ and Vladimír SKLENÁŘ. Conformational Dependence of 31P Chemical Shift Tensors. In 42nd Symposium on Theoretical Chemistry CONFERENCE BOOK. Nemecko: Humboldt Universtaet Berlin. p. 137. 2006.
    2. PRECECHTELOVA, Jana, Petr NOVÁK, Martin KAUPP, Markéta MUNZAROVÁ and Vladimír SKLENÁŘ. MD/DFT STUDY OF ENVIRONMENTAL EFFECTS ON 31P CHEMICAL SHIFT TENSORS IN B-DNA. Materials Structure in Chemistry, Biology, Physics and Technology. Praha, vol. 13, No 1, p. 34-34. ISSN 1211-5894. 2006.
    3. HENNIG, Mirko, Marketa MUNZAROVA, Wolfgang BERMEL, Lincol G. SCOTT, Vladimir SKLENAR and James R. WILLIAMSON. Measurement of Long Range 1H-19F Scalar Coupling Constants and their Glycosidic Torsion Dependence in 5-Fluoropyrimidine Substituted RNA. (Three-Bond Sugar-Base Couplings in Purine versus Pyrimidine Nucleosides: A DFT Study of Karplus Relationships for 3JC2/4-H1' and 3JC6/8-H1' in DNA). Journal of the American Chemical Society. Washington, D.C.: American Chemical Society, vol. 128, No 17, p. 5851-5858. ISSN 0002-7863. 2006.
    4. FIALA, Radovan, Vladimír SKLENÁŘ and Markéta MUNZAROVÁ. NMR experiments for detection of quaternary carbons in nucleic acid bases. In 8th Central European NMR Symposium. 1st ed. Debrecen: University of Debrecen. p. 1. 2006.
    5. SKLENÁŘ, Vladimír, Jana PŘECECHTĚLOVÁ, Markéta MUNZAROVÁ and Radovan FIALA. NMR of Nucleic Acids - Little by Little. In XXII International Conference on Magnetic Resonance in Biological Systems. Göttingen: ICMRBS. p. 26-26. 2006.

    2005

    1. REMENYI, C., Markéta MUNZAROVÁ and Martin KAUPP. Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin. Journal of Physical Chemistry B. USA: The American Chemical Society, vol. 109, No 9, p. 4227-4233. ISSN 1089-5639. 2005.
    2. SKLENÁŘ, Vladimír, Radovan FIALA and Markéta MUNZAROVÁ. No Proton - No problem. Non-protonated Nuclei in NMR Studies of Nucleic Acids. In XXI International Conference on MagneticResonance in Biological Systems-Abstracts. Hyderabad, India: Vindhya Press. p. 57-57. 2005.

    2004

    1. FIALA, Radovan, Markéta MUNZAROVÁ and Vladimír SKLENÁŘ. Experiments for Correlating Quaternary Carbons in RNA Bases. In 17th EENC/32th AMPERE. 1st ed. Lille, France: EENC/AMPERE. p. 224. 2004.
    2. FIALA, Radovan, Markéta MUNZAROVÁ and Vladimír SKLENÁŘ. Experiments for Correlating Quaternary Carbons in RNA Bases. In 19th NMR Valtice. 1st ed. Brno: Masarykova univerzita. p. 33. ISBN 80-210-3352-5. 2004.
    3. FIALA, Radovan, Markéta MUNZAROVÁ and Vladimír SKLENÁŘ. Experiments for Correlating Quaternary Carbons in RNA Bases. Journal of Biomolecular NMR. Dordrecht: Kluwer/Escom, vol. 29, No 4, p. 477-490. ISSN 0925-2738. 2004.
    4. PRECECHTELOVA, Jana, Marketa MUNZAROVA and Vladimir SKLENAR. Structural Dependence of 31P Chemical Shielding Tensors: DFT Study. Brno: Masarykova univerzita Brno. 1 pp. ISBN 80-210-3352-5. 2004.
    5. PRECECHTELOVA, Jana, Marketa MUNZAROVA and Vladimir SKLENAR. Theoretical Study of 31P chemical shielding tensors in B-DNA. Materials Structure. Praha: The Czech and Slovak Cryst. Assoc., vol. 11, No 1, p. 36-37. ISSN 1211-5894. 2004.
    6. FIALA, Radovan, Markéta MUNZAROVÁ and Vladimír SKLENÁŘ. 1H-13C Correlation Experiments for Detection of Quaternary Carbons in Nucleic Acid Bases. In Abstracts of the VIth Central European NMR Symposium. 1st ed. Linz, Rakousko: Linz University. p. 8. 2004.

    2003

    1. MUNZAROVÁ, Markéta and Vladimír SKLENÁŘ. A DFT Analysis of NMR Scalar Interactions Across the Glycosidic Bond in DNA. Journal of the American Chemical Society. Washington, D.C.: American Chemical Society, vol. 125, No 12, p. 3649-3658. ISSN 0002-7863. 2003.
    2. GELLE, Alain, Markéta MUNZAROVÁ, Marie-Bernadette LEPETIT and Francesc ILLAS. Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters. Physical Review B. USA: The American Physical Society, vol. 68, No 12, p. 125103/1-7, 7 pp. ISSN 0163-1829. 2003.

    2002

    1. MUNZAROVÁ, Markéta and Roald HOFFMANN. Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block. J. Am. Chem. Soc. Washington: American Chemical Society, vol. 124, No 17, p. 4787-4795. ISSN 0002-7863. 2002.
    2. MUNZAROVÁ, Markéta and Roald HOFFMANN. Strong electronic consequences of intercalation in cuprate superconductors: The case of a trigonal planar AuI3 complex stabilized in the Bi2Sr2CaCu2Oy lattice. J. Am. Chem. Soc. Washington: American Chemical Society, vol. 124, No 19, p. 5542-5549. ISSN 0002-7863. 2002.
    3. MUNZAROVÁ, Markéta and Vladimír SKLENÁŘ. Three-Bond Sugar-Base Couplings in Purine versus Pyrimidine Nucleosides: A DFT Study of Karplus Relationships for 3JC2/4-H1' and 3JC6/8-H1' in DNA. Journal of the American Chemical Society. Washington, D.C.: American Chemical Society, vol. 124, No 36, p. 10666-10667. ISSN 0002-7863. 2002.

    2001

    1. MUNZAROVÁ, Markéta and Martin KAUPP. A density functional study of EPR parameters for vanadyl complexes containing schiff base ligands. J. Phys. Chem. B. American Chemical Society, vol. 105, No 50, p. 12644-12652. ISSN 1089-5647. 2001.

    2000

    1. MALKINA, Olga L., Juha VAARA, Bernd SCHIMMELPFENNIG, Markéta MUNZAROVÁ, Vladimir G. MALKIN and Martin KAUPP. Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators. The Journal of the American Chemical Society. Washington, D.C.: American Chemical Society, vol. 122, No 38, p. 9206-9218. ISSN 0002-7863. 2000.
    2. KAUPP, Martin, Juha VAARA, Markéta MUNZAROVÁ, Olga L. MALKINA and Vladimir G. MALKIN. Density functional calculations of NMR and EPR parameters for heavy-element compounds. In Book of Abstracts, 219th ACS National Meeting. Washington, D.C.: American Chemical Society. p. COMP-014, 1 pp. ISBN 0-8412-3731-X. 2000.
    3. MUNZAROVÁ, Markéta, Pavel KUBÁČEK and Martin KAUPP. Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes. The Journal of the American Chemical Society. Washington, D.C.: American Chemical Society, vol. 122, No 48, p. 11900-11913. ISSN 0002-7863. 2000.

    1999

    1. MUNZAROVÁ, Markéta and Martin KAUPP. A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes. J. Phys. Chem. American Chemical Society, vol. 103, No 48, p. 9966-9982. ISSN 1089-5639. 1999.
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