Výpis publikací

STOŠEK, Jakub, Hugo SEMRÁD, Ctibor MAZAL a Markéta MUNZAROVÁ. Mechanistic Analysis of Alkyne Haloboration: A DFT, MP2, and DLPNO-CCSD(T) Study. Journal of Physical Chemistry A. American Chemical Society, 2023, roč. 127, č. 30, s. 6135-6146. ISSN 1089-5639. Dostupné z: https://dx.doi.org/10.1021/acs.jpca.3c00607.

KALLA, Erik, Hugo SEMRÁD, Miriama MATEÁŠOVÁ a 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.

SEMRÁD, Hugo, Ctibor MAZAL a Markéta MUNZAROVÁ. Free Radical Isomerizations in Acetylene Bromoboration Reaction. Molecules. MDPI, 2021, roč. 26, č. 9, s. "2501", 15 s. ISSN 1420-3049. Dostupné z: https://dx.doi.org/10.3390/molecules26092501.

POLÁŠEK, Jan, Hugo SEMRÁD, Jakub STOŠEK, Jan PACIOREK, Markéta MUNZAROVÁ a Ctibor MAZAL. Stereoselective Bromoboration of Acetylene with Boron Tribromide. A Simple preparation of (Z)-Bromovinylboronates. In XIIIth Workshop on Modern Methods in Quantum Chemistry. 2020. ISBN 978-80-973578-0-1.

POLÁŠEK, Jan, Jan PACIOREK, Jakub STOŠEK, Hugo SEMRÁD, Markéta MUNZAROVÁ a 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, 2020, roč. 85, č. 11, s. 6992-7000. ISSN 0022-3263. Dostupné z: https://dx.doi.org/10.1021/acs.joc.0c00341.

SEMRÁD, Hugo a 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.

SEMRÁD, Hugo a Markéta MUNZAROVÁ. A DFT Study of Radical Z/E Isomerization of BBr2C2H2Br. In 16th Central European Symposium on Theoretical Chemistry. 2018.

STOŠEK, Jakub, Hugo SEMRÁD, Polášek JAN, Ctibor MAZAL a Markéta MUNZAROVÁ. Experimental and quantum chemical studies of alkyne bromoboration. In 9th Barrande-Vltava French-Czech Chemistry Meeting. 2018.

STOŠEK, Jakub, Markéta MUNZAROVÁ a Ctibor MAZAL. Quantum Chemical Studies of Acetylene Bromoboration. In 16th Central European Symposium on Theoretical Chemistry. 2018.

BRHELOVÁ, Michaela, Milan POTÁČEK, Hugo SEMRÁD, Markéta MUNZAROVÁ, Iveta TŘÍSKOVÁ a Libuše TRNKOVÁ. Conjugated Aromatic systems in Synthesis and their Properties. In Jiří Ludvík, Ludmila Šimková. 50th Heyrovsky Discussions. 1. vyd. Praha: J. Heyrovského ústav fyzikální chemie, 2017, s. 79-79. ISBN 978-80-87351-43-7.

SEMRÁD, Hugo, Jakub STOŠEK, Pavel KUBÁČEK a Markéta MUNZAROVÁ. Orbital interactions between C2H2, BBr3, and HBr influencing stereospecificity of acetylene bromoboration. Online. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. WASHINGTON: AMER CHEMICAL SOC, 2017, s. "Amer Chem Soc"-"1", 2 s. ISSN 0065-7727.

SEMRÁD, Hugo, Jakub STOŠEK a Markéta MUNZAROVÁ. Ab initio studies of the acetylene bromoboration mechanism. In 52nd Symposium on Theoretical Chemistry - Chemistry in Solution, Ruhr Universitaet Bochum, 2016. 2016.

VÍCHA, Jan, Martin BABINSKÝ, Gabriel DEMO, Olga OTRUSINOVÁ, Séverine JANSEN, Blanka PEKÁROVÁ, Lukáš ŽÍDEK a 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. 2016, roč. 84, č. 5, s. 686-699. ISSN 0887-3585. Dostupné z: https://dx.doi.org/10.1002/prot.25019.

BRHELOVÁ, Michaela, Hugo SEMRÁD, Markéta MUNZAROVÁ, Iveta PILAŘOVÁ, Libuše TRNKOVÁ a Milan POTÁČEK. SYNTHESIS OF CONJUGATED AROMATIC SYSTEMS AND THEIR PROPERTIES. Online. In Libuše Trnková. XV. Workshop of Physical Chemists and Electrochemists. 1. vyd. Brno: Masarykova Univerzita, 2015, s. 137-141. ISBN 978-80-210-7857-4.

POTÁČEK, Milan, Michaela BRHELOVÁ, Markéta MUNZAROVÁ, Hugo SEMRÁD, Libuše TRNKOVÁ a Iveta PILAŘOVÁ. Synthesis of conjugated systems with nitrone skeleton. In 16th Blue Danube Symposium on Heterocyclic Chemistry, Programme & Book of Abstracts. 2015. ISBN 978-963-9970-55-7.

VÍCHA, Jan, Cina FOROUTANNEJAD, Tomasz PAWLAK, Markéta MUNZAROVÁ, Michal STRAKA a 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, 2015, roč. 11, č. 4, s. 1509-1517. ISSN 1549-9618. Dostupné z: https://dx.doi.org/10.1021/ct501089z.

VÍCHA, Jan, Michal STRAKA, Markéta MUNZAROVÁ a 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, 2014, roč. 10, č. 4, s. 1489-1499. ISSN 1549-9618. Dostupné z: https://dx.doi.org/10.1021/ct400726y.

PŘECECHTĚLOVÁ, Jana, Markéta MUNZAROVÁ, Juha VAARA, Jan NOVOTNÝ, Martin DRAČÍNSKÝ a 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, 2013, roč. 9, č. 3, s. 1641-1656. ISSN 1549-9618. Dostupné z: https://dx.doi.org/10.1021/ct300488y.

PAWLAK, Tomasz, Markéta MUNZAROVÁ, Leszek PAZDERSKI a 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, 2011, roč. 7, č. 12, s. 3909-3923. ISSN 1549-9618. Dostupné z: https://dx.doi.org/10.1021/ct200366n.

PŘECECHTĚLOVÁ, Jana, Petr NOVÁK, Markéta MUNZAROVÁ, Martin KAUPP a 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, 2010, roč. 132, č. 48, s. 17139–17148. ISSN 0002-7863.

PŘECECHTĚLOVÁ, Jana, Petr PADRTA, Markéta MUNZAROVÁ a 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, 2008, roč. 112, č. 11, s. 3470-3478. ISSN 1520-6106.

PRECECHTELOVA, Jana, Markéta MUNZAROVÁ a Vladimír SKLENÁŘ. Conformational Dependence of 31P Chemical Shift Tensors in Nucleic Acids. In Viral RNA: Structure, Function and Targeting. Heidelberg: EMBL Heidelberg, 2007, s. 8-8.

PŘECECHTĚLOVÁ, Jana, Petr PADRTA, Markéta MUNZAROVÁ a 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.

PRECECHTELOVA, Jana, Markéta MUNZAROVÁ, Petr NOVÁK a 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, 2007, roč. 111, č. 12, s. 2658-2667. ISSN 1520-6106.

PŘECECHTĚLOVÁ, Jana, Markéta MUNZAROVÁ a Vladimír SKLENÁŘ. Conformational Dependence of 31P Chemical Shift Tensors. In 42nd Symposium on Theoretical Chemistry CONFERENCE BOOK. Nemecko: Humboldt Universtaet Berlin, 2006, s. 137.

PRECECHTELOVA, Jana, Petr NOVÁK, Martin KAUPP, Markéta MUNZAROVÁ a 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, 2006, roč. 13, č. 1, s. 34-34. ISSN 1211-5894.

HENNIG, Mirko, Marketa MUNZAROVA, Wolfgang BERMEL, Lincol G. SCOTT, Vladimir SKLENAR a James R. WILLIAMSON. Measurement of Long Range 1H-19F Scalar Coupling Constants and their Glycosidic Torsion Dependence in 5-Fluoropyrimidine Substituted RNA. Journal of the American Chemical Society. Washington, D.C.: American Chemical Society, 2006, roč. 128, č. 17, s. 5851-5858. ISSN 0002-7863.

FIALA, Radovan, Vladimír SKLENÁŘ a Markéta MUNZAROVÁ. NMR experiments for detection of quaternary carbons in nucleic acid bases. In 8th Central European NMR Symposium. 1. vyd. Debrecen: University of Debrecen, 2006, s. 1.

SKLENÁŘ, Vladimír, Jana PŘECECHTĚLOVÁ, Markéta MUNZAROVÁ a Radovan FIALA. NMR of Nucleic Acids - Little by Little. In XXII International Conference on Magnetic Resonance in Biological Systems. Göttingen: ICMRBS, 2006, s. 26-26.

REMENYI, C., Markéta MUNZAROVÁ a Martin KAUPP. Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin. Journal of Physical Chemistry B. USA: The American Chemical Society, 2005, roč. 109, č. 9, s. 4227-4233. ISSN 1089-5639.

SKLENÁŘ, Vladimír, Radovan FIALA a 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, 2005, s. 57-57.

FIALA, Radovan, Markéta MUNZAROVÁ a Vladimír SKLENÁŘ. Experiments for Correlating Quaternary Carbons in RNA Bases. In 17th EENC/32th AMPERE. 1. vyd. Lille, France: EENC/AMPERE, 2004, s. 224.

FIALA, Radovan, Markéta MUNZAROVÁ a Vladimír SKLENÁŘ. Experiments for Correlating Quaternary Carbons in RNA Bases. In 19th NMR Valtice. 1. vyd. Brno: Masarykova univerzita, 2004, s. 33. ISBN 80-210-3352-5.

FIALA, Radovan, Markéta MUNZAROVÁ a Vladimír SKLENÁŘ. Experiments for Correlating Quaternary Carbons in RNA Bases. Journal of Biomolecular NMR. Dordrecht: Kluwer/Escom, 2004, roč. 29, č. 4, s. 477-490. ISSN 0925-2738.

PRECECHTELOVA, Jana, Marketa MUNZAROVA a Vladimir SKLENAR. Structural Dependence of 31P Chemical Shielding Tensors: DFT Study. Brno: Masarykova univerzita Brno, 2004, 1 s. ISBN 80-210-3352-5.

PRECECHTELOVA, Jana, Marketa MUNZAROVA a Vladimir SKLENAR. Theoretical Study of 31P chemical shielding tensors in B-DNA. Materials Structure. Praha: The Czech and Slovak Cryst. Assoc., 2004, roč. 11, č. 1, s. 36-37. ISSN 1211-5894.

FIALA, Radovan, Markéta MUNZAROVÁ a Vladimír SKLENÁŘ. 1H-13C Correlation Experiments for Detection of Quaternary Carbons in Nucleic Acid Bases. In Abstracts of the VIth Central European NMR Symposium. 1. vyd. Linz, Rakousko: Linz University, 2004, s. 8.

MUNZAROVÁ, Markéta a 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, 2003, roč. 125, č. 12, s. 3649-3658. ISSN 0002-7863.

GELLE, Alain, Markéta MUNZAROVÁ, Marie-Bernadette LEPETIT a 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, 2003, roč. 68, č. 12, s. 125103/1-7, 7 s. ISSN 0163-1829.

MUNZAROVÁ, Markéta a 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, 2002, roč. 124, č. 17, s. 4787-4795. ISSN 0002-7863.

MUNZAROVÁ, Markéta a 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, 2002, roč. 124, č. 19, s. 5542-5549. ISSN 0002-7863.

MUNZAROVÁ, Markéta a 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, 2002, roč. 124, č. 36, s. 10666-10667. ISSN 0002-7863.

MUNZAROVÁ, Markéta a Martin KAUPP. A density functional study of EPR parameters for vanadyl complexes containing schiff base ligands. J. Phys. Chem. B. American Chemical Society, 2001, roč. 105, č. 50, s. 12644-12652. ISSN 1089-5647.

MALKINA, Olga L., Juha VAARA, Bernd SCHIMMELPFENNIG, Markéta MUNZAROVÁ, Vladimir G. MALKIN a 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, 2000, roč. 122, č. 38, s. 9206-9218. ISSN 0002-7863.

KAUPP, Martin, Juha VAARA, Markéta MUNZAROVÁ, Olga L. MALKINA a 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, 2000, s. COMP-014, 1 s. ISBN 0-8412-3731-X.

MUNZAROVÁ, Markéta, Pavel KUBÁČEK a Martin KAUPP. Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes. The Journal of the American Chemical Society. Washington, D.C.: American Chemical Society, 2000, roč. 122, č. 48, s. 11900-11913. ISSN 0002-7863.

MUNZAROVÁ, Markéta a 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, 1999, roč. 103, č. 48, s. 9966-9982. ISSN 1089-5639.