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Central-European Technology Institute

Mgr. Markéta Munzarová, Dr. rer. nat.

Basic CV Supervisor Qualifications Publications Projects Teaching

2013

Modulation of spin-orbit induced NMR shielding by trans-effect in iridium complexes

VÍCHA, Jan - MUNZAROVÁ, Markéta - STRAKA, Michal - MAREK, Radek.
Modulation of spin-orbit induced NMR shielding by trans-effect in iridium complexes. 2013.

Toward Reproducing Sequence Trends in Phosphorus Chemical Shifts for Nucleic Acids by MD/DFT Calculations

PŘECECHTĚLOVÁ, Jana - MUNZAROVÁ, Markéta - VAARA, Juha - NOVOTNÝ, Jan - DRAČÍNSKÝ, Martin - SKLENÁŘ, Vladimír.
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, USA. ISSN 1549-9618, 2013, vol. 9, no. 3, pp. 1641-1656.

2011

Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes

PAWLAK, Tomasz - MUNZAROVÁ, Markéta - PAZDERSKI, Leszek - MAREK, Radek.
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, USA. ISSN 1549-9618, 2011, vol. 7, no. 12, pp. 3909-3923.

2010

Phosphorus Chemical Shifts in a Nucleic Acid Backbone from Combined Molecular Dynamics and Density Functional Calculations

PŘECECHTĚLOVÁ, Jana - NOVÁK, Petr - MUNZAROVÁ, Markéta - KAUPP, Martin - SKLENÁŘ, Vladimír.
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, USA. ISSN 0002-7863, 2010, vol. 132, no. 48, 17139–17148-10 pp.

2008

31P Chemical Shift Tensors for Canonical and Non-Canonical Nucleic Acid Conformations: DFT Calculations and NMR Implications.

PŘECECHTĚLOVÁ, Jana - PADRTA, Petr - MUNZAROVÁ, Markéta - SKLENÁŘ, Vladimír.
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. ISSN 1520-6106, 2008, vol. 112, no. 11, pp. 3470-3478.

2007

Conformational Dependence of 31P Chemical Shift Tensors in Nucleic Acids

PRECECHTELOVA, Jana - MUNZAROVÁ, Markéta - SKLENÁŘ, Vladimír.
Conformational Dependence of 31P Chemical Shift Tensors in Nucleic Acids. Heidelberg : EMBL Heidelberg, 2007. 1 p.

P-31 Chemical Shift Tensors in RNA and DNA Backbone. A DFT Study of Conformational Dependence and Its Implications for NMR Studies.

PŘECECHTĚLOVÁ, Jana - PADRTA, Petr - MUNZAROVÁ, Markéta - SKLENÁŘ, Vladimír.
P-31 Chemical Shift Tensors in RNA and DNA Backbone. A DFT Study of Conformational Dependence and Its Implications for NMR Studies. 2007.

Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbobe: A DFT Study

PRECECHTELOVA, Jana - MUNZAROVÁ, Markéta - NOVÁK, Petr - SKLENÁŘ, Vladimír.
Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbobe: A DFT Study. Journal of Physical Chemistry B, American Chemical Society. ISSN 1520-6106, 2007, vol. 111, no. 12, pp. 2658-2667.

2006

Conformational Dependence of 31P Chemical Shift Tensors

PŘECECHTĚLOVÁ, Jana - MUNZAROVÁ, Markéta - SKLENÁŘ, Vladimír.
Conformational Dependence of 31P Chemical Shift Tensors. Nemecko : Humboldt Universtaet Berlin, 2006. 1 p.

MD/DFT STUDY OF ENVIRONMENTAL EFFECTS ON 31P CHEMICAL SHIFT TENSORS IN B-DNA

PRECECHTELOVA, Jana - NOVÁK, Petr - KAUPP, Martin - MUNZAROVÁ, Markéta - SKLENÁŘ, Vladimír.
MD/DFT STUDY OF ENVIRONMENTAL EFFECTS ON 31P CHEMICAL SHIFT TENSORS IN B-DNA. Materials Structure in Chemistry, Biology, Physics and Technology, Praha, . ISSN 1211-5894, 2006, vol. 13, no. 1, p. 34-34.

Measurement of Long Range 1H-19F Scalar Coupling Constants and their Glycosidic Torsion Dependence in 5-Fluoropyrimidine Substituted RNA.

HENNIG, Mirko - MUNZAROVA, Marketa - BERMEL, Wolfgang - SCOTT, Lincol G. - SKLENAR, Vladimir - WILLIAMSON, James R..
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, USA. ISSN 0002-7863, 2006, vol. 128, no. 17, pp. 5851-5858.

NMR experiments for detection of quaternary carbons in nucleic acid bases.

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

NMR of Nucleic Acids - Little by Little

SKLENÁŘ, Vladimír - PŘECECHTĚLOVÁ, Jana - MUNZAROVÁ, Markéta - FIALA, Radovan.
NMR of Nucleic Acids - Little by Little. In XXII International Conference on Magnetic Resonance in Biological Systems. Göttingen : ICMRBS, 2006. p. 26-26. 20.8.2006, Göttingen.

2005

Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin

REMENYI, C. - MUNZAROVÁ, Markéta - KAUPP, Martin.
Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin. Journal of Physical Chemistry B, USA, The American Chemical Society, USA. ISSN 1089-5639, 2005, vol. 109, no. 9, pp. 4227-4233.

No Proton - No problem. Non-protonated Nuclei in NMR Studies of Nucleic Acids

SKLENÁŘ, Vladimír - FIALA, Radovan - MUNZAROVÁ, Markéta.
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. p. 57-57. 2005, Hyderabad, India.

2004

1H-13C Correlation Experiments for Detection of Quaternary Carbons in Nucleic Acid Bases

FIALA, Radovan - MUNZAROVÁ, Markéta - SKLENÁŘ, Vladimír.
1H-13C Correlation Experiments for Detection of Quaternary Carbons in Nucleic Acid Bases. In Abstracts of the VIth Central European NMR Symposium. Vyd. 1. Linz, Rakousko : Linz University, 2004. p. 8-8. 27.9.2004, Linz, Rakousko.

Experiments for Correlating Quaternary Carbons in RNA Bases

FIALA, Radovan - MUNZAROVÁ, Markéta - SKLENÁŘ, Vladimír.
Experiments for Correlating Quaternary Carbons in RNA Bases. Journal of Biomolecular NMR, Dordrecht, Kluwer/Escom, The Nederlands. ISSN 0925-2738, 2004, vol. 29, no. 4, pp. 477-490.

Experiments for Correlating Quaternary Carbons in RNA Bases

FIALA, Radovan - MUNZAROVÁ, Markéta - SKLENÁŘ, Vladimír.
Experiments for Correlating Quaternary Carbons in RNA Bases. In 19th NMR Valtice. Vyd. 1. Brno : Masarykova univerzita, 2004. ISBN 80-210-3352-5, p. 33-33. 19.4.2004, Valtice.

Experiments for Correlating Quaternary Carbons in RNA Bases

FIALA, Radovan - MUNZAROVÁ, Markéta - SKLENÁŘ, Vladimír.
Experiments for Correlating Quaternary Carbons in RNA Bases. In 17th EENC/32th AMPERE. Vyd. 1. Lille, France : EENC/AMPERE, 2004. p. 224-224. 6.9.2004, Lille, France.

Structural Dependence of 31P Chemical Shielding Tensors: DFT Study

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

Theoretical Study of 31P chemical shielding tensors in B-DNA

PRECECHTELOVA, Jana - MUNZAROVA, Marketa - SKLENAR, Vladimir.
Theoretical Study of 31P chemical shielding tensors in B-DNA. Materials Structure, Praha, The Czech and Slovak Cryst. Assoc. ISSN 1211-5894, 2004, vol. 11, no. 1, pp. 36-37.

2003

13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT

PRECECHTELOVA, Jana - MUNZAROVÁ, Markéta - SKLENÁŘ, Vladimír.
13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT. In 18th NMR Valtice. Brno : Masarykova univerzita v Brne, 2003. ISBN 80-210-3092-5, p. 11-11.

A DFT Analysis of NMR Scalar Interactions Across the Glycosidic Bond in DNA

MUNZAROVÁ, Markéta - SKLENÁŘ, Vladimír.
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, USA. ISSN 0002-7863, 2003, vol. 125, no. 12, pp. 3649-3658.

DFT Investigation of Structure-Chemical Shift Relationships for 13C and 15N in DNA

PRECECHTELOVA, Jana - MUNZAROVÁ, Markéta - SKLENÁŘ, Vladimír.
DFT Investigation of Structure-Chemical Shift Relationships for 13C and 15N in DNA. In Materials Structure in Chemistry, Biology, Physics and Technology. Praha : R. Kuzel, 2003. p. 58-58.

Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters

GELLE, Alain - MUNZAROVÁ, Markéta - LEPETIT, Marie-Bernadette - ILLAS, Francesc.
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, USA. ISSN 0163-1829, 2003, vol. 68, no. 12, pp. 125103/1-7.

2002

Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block

MUNZAROVÁ, Markéta - HOFFMANN, Roald.
Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block. J. Am. Chem. Soc., Washington, American Chemical Society, USA. ISSN 0002-7863, 2002, vol. 124, no. 17, pp. 4787-4795.

Strong electronic consequences of intercalation in cuprate superconductors: The case of a trigonal planar AuI3 complex stabilized in the Bi2Sr2CaCu2Oy lattice

MUNZAROVÁ, Markéta - HOFFMANN, Roald.
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, USA. ISSN 0002-7863, 2002, vol. 124, no. 19, pp. 5542-5549.

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

MUNZAROVÁ, Markéta - SKLENÁŘ, Vladimír.
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, USA. ISSN 0002-7863, 2002, vol. 124, no. 36, pp. 10666-10667.

2001

A density functional study of EPR parameters for vanadyl complexes containing schiff base ligands

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

2000

Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators

MALKINA, Olga L. - VAARA, Juha - SCHIMMELPFENNIG, Bernd - MUNZAROVÁ, Markéta - MALKIN, Vladimir G. - KAUPP, Martin.
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, USA. ISSN 0002-7863, 2000, vol. 122, no. 38, pp. 9206-9218.

Density functional calculations of NMR and EPR parameters for heavy-element compounds.

KAUPP, Martin - VAARA, Juha - MUNZAROVÁ, Markéta - MALKINA, Olga L. - MALKIN, Vladimir G..
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. ISBN 0-8412-3731-X, p. COMP-014. March 26-30, 2000, San Francisco, CA,.

Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes

MUNZAROVÁ, Markéta - KUBÁČEK, Pavel - KAUPP, Martin.
Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes. The Journal of the American Chemical Society, Washington, D.C., American Chemical Society, USA. ISSN 0002-7863, 2000, vol. 122, no. 48, pp. 11900-11913.

1999

A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes

MUNZAROVÁ, Markéta - KAUPP, Martin.
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, USA. ISSN 1089-5639, 1999, vol. 103, no. 48, pp. 9966-9982.

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