Masaryk University

Publication Records

česky | in English

Filter publications

    2023

    1. Mechanistic Analysis of Alkyne Haloboration: A DFT, MP2, and DLPNO-CCSD(T) Study
      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, 2023, vol. 127, No 30, p. 6135-6146. ISSN 1089-5639. Available from: https://dx.doi.org/10.1021/acs.jpca.3c00607.
      URL
      RIV/00216224:14310/23:00131314 Article in a journal. English. United States of America.
      Stošek, Jakub (203 Czech Republic, belonging to the institution) -- Semrád, Hugo (203 Czech Republic, belonging to the institution) -- Mazal, Ctibor (203 Czech Republic, belonging to the institution) -- Munzarová, Markéta (203 Czech Republic, guarantor, belonging to the institution)
      Keywords in English: Adducts; Anions; Free energy; Group 17 compounds; Hydrocarbons
      International impact: yes
      Reviewed: yes
      Changed by: Mgr. Pavla Foltynová, Ph.D., učo 106624. Changed: 22/3/2024 13:28.
      More: https://is.muni.cz/publication/2299281/en

    2022

    1. DFT Analysis of Diels-Alder Reactions for the Preparation of Forskolin Derivatives
      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.
      Name in Czech: DFT analýza Diels-Alderových reakcí pro přípravu forskolinových derivátů

      International impact: yes
      Changed by: RNDr. Erik Kalla, učo 461019. Changed: 9/9/2022 18:39.
      More: https://is.muni.cz/publication/2216117/en

    2021

    1. Free Radical Isomerizations in Acetylene Bromoboration Reaction
      SEMRÁD, Hugo, Ctibor MAZAL and Markéta MUNZAROVÁ. Free Radical Isomerizations in Acetylene Bromoboration Reaction. Molecules. MDPI, 2021, vol. 26, No 9, p. "2501", 15 pp. ISSN 1420-3049. Available from: https://dx.doi.org/10.3390/molecules26092501.
      URL
      RIV/00216224:14310/21:00121467 Article in a journal. English. Switzerland.
      Semrád, Hugo (203 Czech Republic, belonging to the institution) -- Mazal, Ctibor (203 Czech Republic, belonging to the institution) -- Munzarová, Markéta (203 Czech Republic, guarantor, belonging to the institution)
      Keywords in English: free radicals; isomerization; acetylene; bromoboration; mechanism; addition-elimination; DFT; MP2
      International impact: yes
      Reviewed: yes
      Changed by: Mgr. Marie Šípková, DiS., učo 437722. Changed: 28/5/2021 11:20.
      More: https://is.muni.cz/publication/1763256/en

    2020

    1. Stereoselective Bromoboration of Acetylene with Boron Tribromide. A Simple preparation of (Z)-Bromovinylboronates
      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. 2020. ISBN 978-80-973578-0-1.
      Name in Czech: Stereoselektivní bromoborace acetylenu bromidem boritým. Jednoduchá příprava (Z)-bromovinylboronátů
      English. Slovakia.
      International impact: yes
      Changed by: Mgr. Jakub Stošek, Ph.D., učo 379382. Changed: 27/5/2020 18:03.
      More: https://is.muni.cz/publication/1658497/en
    2. Stereoselective Bromoboration of Acetylene with Boron Tribromide: Preparation and Cross-Coupling Reactions of (Z)-Bromovinylboronates
      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, 2020, vol. 85, No 11, p. 6992-7000. ISSN 0022-3263. Available from: https://dx.doi.org/10.1021/acs.joc.0c00341.
      URL
      RIV/00216224:14310/20:00115701 Article in a journal. English. United States of America.
      Polášek, Jan (203 Czech Republic, belonging to the institution) -- Paciorek, Jan (203 Czech Republic, belonging to the institution) -- Stošek, Jakub (203 Czech Republic, belonging to the institution) -- Semrád, Hugo (203 Czech Republic, belonging to the institution) -- Munzarová, Markéta (203 Czech Republic, belonging to the institution) -- Mazal, Ctibor (203 Czech Republic, guarantor, belonging to the institution)
      Keywords in English: HALOBORATION REACTIONS; UNSATURATED-COMPOUNDS; BUILDING-BLOCKS; HYDROBORATION; ISOMERIZATION; CYCLIZATION; CATALYST; ALKYNES; ROUTE
      International impact: yes
      Reviewed: yes
      Changed by: Mgr. Marie Šípková, DiS., učo 437722. Changed: 1/4/2021 16:27.
      More: https://is.muni.cz/publication/1658581/en

    2019

    1. Reaction Energetics & Diels-Alder Reaction Profiles for Enediones and Decalines by Means of DFT
      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.
      Name in Czech: Reakční energetika Diels-Alderovy reakce pro enediony a dekaliny pomocí DFT
      English. Czech Republic.
      International impact: yes
      Changed by: Mgr. Hugo Semrád, Ph.D., učo 375827. Changed: 31/1/2020 11:55.
      More: https://is.muni.cz/publication/1615340/en

    2018

    1. A DFT Study of Radical Z/E Isomerization of BBr2C2H2Br
      SEMRÁD, Hugo and Markéta MUNZAROVÁ. A DFT Study of Radical Z/E Isomerization of BBr2C2H2Br. In 16th Central European Symposium on Theoretical Chemistry. 2018.
      Name in Czech: DFT studie radikálové izomerizace BBr2C2H2Br
      English. Czech Republic.
      Changed by: Mgr. Hugo Semrád, Ph.D., učo 375827. Changed: 20/9/2018 09:44.
      More: https://is.muni.cz/publication/1438876/en
    2. Experimental and quantum chemical studies of alkyne bromoboration
      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.
      Name in Czech: Experimentální a kvantově chemické studium bromoborace alkynů
      English. Czech Republic.
      Changed by: Mgr. Jakub Stošek, Ph.D., učo 379382. Changed: 14/9/2018 10:25.
      More: https://is.muni.cz/publication/1435797/en
    3. Quantum Chemical Studies of Acetylene Bromoboration
      STOŠEK, Jakub, Markéta MUNZAROVÁ and Ctibor MAZAL. Quantum Chemical Studies of Acetylene Bromoboration. In 16th Central European Symposium on Theoretical Chemistry. 2018.
      Name in Czech: Kvantově chemické studium bromoborace acetylenu
      English. Czech Republic.
      Changed by: Mgr. Jakub Stošek, Ph.D., učo 379382. Changed: 14/9/2018 10:41.
      More: https://is.muni.cz/publication/1435816/en

    2017

    1. Conjugated Aromatic systems in Synthesis and their Properties
      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, 2017, p. 79-79. ISBN 978-80-87351-43-7.
      Physical chemistry and theoretical chemistry. English. Czech Republic.
      Keywords in English: aromatic system; push-pull mechanism; HOMO; LUMO; cyclic voltammetry; quantum chemistry calculations
      Type of proceedings: pre-proceedings
      Changed by: RNDr. Mgr. Iveta Třísková, Ph.D., učo 175126. Changed: 4/10/2017 14:46.
      More: https://is.muni.cz/publication/1383717/en
    2. Orbital interactions between C2H2, BBr3, and HBr influencing stereospecificity of acetylene bromoboration
      SEMRÁD, Hugo, Jakub STOŠEK, Pavel KUBÁČEK and 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, p. "Amer Chem Soc"-"1", 2 pp. ISSN 0065-7727.
      RIV/00216224:14310/17:00108911 Proceedings paper. English.
      Semrád, Hugo (203 Czech Republic, belonging to the institution) -- Stošek, Jakub (203 Czech Republic, belonging to the institution) -- Kubáček, Pavel (203 Czech Republic, belonging to the institution) -- Munzarová, Markéta (203 Czech Republic, guarantor, belonging to the institution)
      Keywords in English: acetylene; alkyne; anti; addition; BBr3; bromoboration; BX3; C2H2; DFT; HBr; izomerisation; mechanism; MP2; MO analysis; PES; propyne; solvent; syn; vinylbromide
      Changed by: doc. Mgr. Markéta Munzarová, Dr. rer. nat., učo 18691. Changed: 27/4/2020 18:28.
      More: https://is.muni.cz/publication/1463036/en

    2016

    1. Ab initio studies of the acetylene bromoboration mechanism
      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.
      Name in Czech: Ab initio studie mechanismu bromoborace acetylenu
      Physical chemistry and theoretical chemistry. English. Czech Republic.
      International impact: yes
      Changed by: doc. Mgr. Markéta Munzarová, Dr. rer. nat., učo 18691. Changed: 6/9/2017 14:24.
      More: https://is.muni.cz/publication/1349247/en
    2. The influence of Mg2+ coordination on 13C and 15N chemical shifts in CKI1RD protein domain from experiment and molecular dynamics/density functional theory calculations
      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. 2016, vol. 84, No 5, p. 686-699. ISSN 0887-3585. Available from: https://dx.doi.org/10.1002/prot.25019.
      Name (in English): The influence of Mg2+ coordination on 13C and 15N chemical shifts in CKI1RD protein domain from experiment and molecular dynamics/density functional theory calculations
      RIV/00216224:14310/16:00087872 Article in a journal. Physical chemistry and theoretical chemistry. English. United States of America.
      Vícha, Jan (203 Czech Republic, belonging to the institution) -- Babinský, Martin (703 Slovakia, belonging to the institution) -- Demo, Gabriel (703 Slovakia, belonging to the institution) -- Otrusinová, Olga (203 Czech Republic, belonging to the institution) -- Jansen, Séverine (250 France, belonging to the institution) -- Pekárová, Blanka (203 Czech Republic, belonging to the institution) -- Žídek, Lukáš (203 Czech Republic, belonging to the institution) -- Munzarová, Markéta (203 Czech Republic, guarantor, belonging to the institution)
      Keywords in English: Arabidopsis thaliana; CKI1 histidine kinase; Mg2+ coordination; NMR chemical shift; 13C; 15N; molecular dynamics; density functional theory
      Changed by: Ing. Andrea Mikešková, učo 137293. Changed: 14/4/2017 14:39.
      More: https://is.muni.cz/publication/1341586/en

    2015

    1. SYNTHESIS OF CONJUGATED AROMATIC SYSTEMS AND THEIR PROPERTIES
      BRHELOVÁ, Michaela, Hugo SEMRÁD, Markéta MUNZAROVÁ, Iveta PILAŘOVÁ, Libuše TRNKOVÁ and Milan POTÁČEK. SYNTHESIS OF CONJUGATED AROMATIC SYSTEMS AND THEIR PROPERTIES. Online. In Libuše Trnková. XV. Workshop of Physical Chemists and Electrochemists. 1st ed. Brno: Masarykova Univerzita, 2015, p. 137-141. ISBN 978-80-210-7857-4.
      RIV/00216224:14310/15:00083223 Proceedings paper. Physical chemistry and theoretical chemistry. English. Czech Republic.
      Brhelová, Michaela (203 Czech Republic, belonging to the institution) -- Semrád, Hugo (203 Czech Republic, belonging to the institution) -- Munzarová, Markéta (203 Czech Republic, belonging to the institution) -- Pilařová, Iveta (203 Czech Republic, belonging to the institution) -- Trnková, Libuše (203 Czech Republic, belonging to the institution) -- Potáček, Milan (203 Czech Republic, guarantor, belonging to the institution)
      Keywords in English: conjugated aromatic systems; Suzuki-Miyaura coupling reaction; fluorescence spectra; HOMO and LUMO energies
      Type of proceedings: post-proceedings
      Changed by: RNDr. Mgr. Iveta Třísková, Ph.D., učo 175126. Changed: 26/6/2015 14:07.
      More: https://is.muni.cz/publication/1301653/en
    2. Synthesis of conjugated systems with nitrone skeleton
      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. 2015. ISBN 978-963-9970-55-7.
      Changed by: Ing. Nicole Zrilić, učo 240776. Changed: 18/3/2018 13:48.
      More: https://is.muni.cz/publication/1305042/en
    3. Understanding the electronic factors responsible for ligand spin-orbit NMR shielding in transition-metal complexes
      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, 2015, vol. 11, No 4, p. 1509-1517. ISSN 1549-9618. Available from: https://dx.doi.org/10.1021/ct501089z.
      DOI: 10.1021/ct501089z
      RIV/00216224:14740/15:00080688 Article in a journal. Physical chemistry and theoretical chemistry. English. United States of America.
      Vícha, Jan (203 Czech Republic, belonging to the institution) -- Foroutannejad, Cina (364 Islamic Republic of Iran, belonging to the institution) -- Pawlak, Tomasz (616 Poland, belonging to the institution) -- Munzarová, Markéta (203 Czech Republic, belonging to the institution) -- Straka, Michal (203 Czech Republic, belonging to the institution) -- Marek, Radek (203 Czech Republic, guarantor, belonging to the institution)
      Keywords in English: NMR; spin-orbit; nuclear magnetic shielding; chemical bonding; gold; platinum
      International impact: yes
      Reviewed: yes
      Changed by: Mgr. Eva Špillingová, učo 110713. Changed: 22/3/2016 13:18.
      More: https://is.muni.cz/publication/1229123/en

    2014

    1. Mechanism of Spin-Orbit Effects on the Ligand NMR Chemical Shift in Transition-Metal Complexes: Linking NMR to EPR
      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, 2014, vol. 10, No 4, p. 1489-1499. ISSN 1549-9618. Available from: https://dx.doi.org/10.1021/ct400726y.
      DOI: 10.1021/ct400726y
      RIV/00216224:14740/14:00073495 Article in a journal. Physical chemistry and theoretical chemistry. English. United States of America.
      Vícha, Jan (203 Czech Republic, belonging to the institution) -- Straka, Michal (203 Czech Republic, belonging to the institution) -- Munzarová, Markéta (203 Czech Republic, belonging to the institution) -- Marek, Radek (203 Czech Republic, guarantor, belonging to the institution)
      Keywords in English: NMR shielding; spin-orbit coupling; d-orbitals; mechanism; transition-metal complex; iridium; EPR; g-tensor; A-tensor
      International impact: yes
      Reviewed: yes
      Changed by: Martina Prášilová, učo 342282. Changed: 26/9/2014 10:46.
      More: https://is.muni.cz/publication/1165086/en

    2013

    1. Toward Reproducing Sequence Trends in Phosphorus Chemical Shifts for Nucleic Acids by MD/DFT Calculations
      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, 2013, vol. 9, No 3, p. 1641-1656. ISSN 1549-9618. Available from: https://dx.doi.org/10.1021/ct300488y.
      URL
      RIV/00216224:14740/13:00067940 Article in a journal. Physical chemistry and theoretical chemistry. English. United States of America.
      Přecechtělová, Jana (203 Czech Republic, belonging to the institution) -- Munzarová, Markéta (203 Czech Republic, guarantor, belonging to the institution) -- Vaara, Juha (246 Finland) -- Novotný, Jan (203 Czech Republic, belonging to the institution) -- Dračínský, Martin (203 Czech Republic) -- Sklenář, Vladimír (203 Czech Republic, belonging to the institution)
      Keywords in English: phosphorus chemical shift nucleic acids MD DFT
      Changed by: Olga Křížová, učo 56639. Changed: 8/4/2014 13:26.
      More: https://is.muni.cz/publication/1092277/en

    2011

    1. Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes
      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, 2011, vol. 7, No 12, p. 3909-3923. ISSN 1549-9618. Available from: https://dx.doi.org/10.1021/ct200366n.
      DOI: 10.1021/ct200366n
      RIV/00216224:14740/11:00053848 Article in a journal. Physical chemistry and theoretical chemistry. English. United States of America.
      Pawlak, Tomasz (616 Poland, belonging to the institution) -- Munzarová, Markéta (203 Czech Republic, belonging to the institution) -- Pazderski, Leszek (616 Poland) -- Marek, Radek (203 Czech Republic, guarantor, belonging to the institution)
      Keywords in English: Nuclear magnetic shielding; transition metal; density-functional theory; spin-orbit coupling; solvent effect; relativistic effect; exact-exchange admixture
      International impact: yes
      Reviewed: yes
      Changed by: Olga Křížová, učo 56639. Changed: 31/7/2013 14:54.
      More: https://is.muni.cz/publication/957119/en

    2010

    1. Phosphorus Chemical Shifts in a Nucleic Acid Backbone from Combined Molecular Dynamics and Density Functional Calculations
      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, 2010, vol. 132, No 48, p. 17139–17148. ISSN 0002-7863.
      URL
      RIV/00216224:14310/10:00040633 Article in a journal. Physical chemistry and theoretical chemistry. English. Czech Republic.
      Přecechtělová, Jana (203 Czech Republic, belonging to the institution) -- Novák, Petr (203 Czech Republic, belonging to the institution) -- Munzarová, Markéta (203 Czech Republic, belonging to the institution) -- Kaupp, Martin (276 Germany) -- Sklenář, Vladimír (203 Czech Republic, guarantor, belonging to the institution)
      Keywords in English: MD DFT nucleic acids NMR phosphorus
      International impact: yes
      Reviewed: yes
      Changed by: prof. RNDr. Vladimír Sklenář, DrSc., učo 2611. Changed: 10/3/2011 13:02.
      More: https://is.muni.cz/publication/910251/en

    2008

    1. 31P Chemical Shift Tensors for Canonical and Non-Canonical Nucleic Acid Conformations: DFT Calculations and NMR Implications.
      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, 2008, vol. 112, No 11, p. 3470-3478. ISSN 1520-6106.
      Name in Czech: Tenzory 31P chemickeho posunu pro kanonické a nekanonické konformace nukleových kyselin. DFT výpočty a NMR implikace.
      Name (in English): 31P Chemical Shift Tensors for Canonical and Non-Canonical Nucleic Acid Conformations: DFT Calculations and NMR Implications.
      RIV/00216224:14310/08:00026071 Article in a journal. Physical chemistry and theoretical chemistry. English. Czech Republic.
      Přecechtělová, Jana (203 Czech Republic) -- Padrta, Petr (203 Czech Republic) -- Munzarová, Markéta (203 Czech Republic) -- Sklenář, Vladimír (203 Czech Republic, guarantor)
      Keywords in English: NMR chemical shift tensor 31P nucleic acids RDC
      International impact: yes
      Reviewed: yes
      Changed by: prof. RNDr. Vladimír Sklenář, DrSc., učo 2611. Changed: 1/7/2009 16:47.
      More: https://is.muni.cz/publication/769116/en

    2007

    1. Conformational Dependence of 31P Chemical Shift Tensors in Nucleic Acids
      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, 2007, p. 8-8.
      Name in Czech: Konformacni zavislost tenzoru 31P chemickeho posunu v nukleovych kyselinach
      Name (in English): Conformational Dependence of 31P Chemical Shift Tensors in Nucleic Acids
      Physical chemistry and theoretical chemistry. English. Czech Republic.
      Keywords in English: RNA; Structure; Function
      Type of proceedings: post-proceedings
      International impact: yes
      Changed by: Mgr. Jana Pavlíková Přecechtělová, Ph.D., učo 14825. Changed: 27/6/2008 13:33.
      More: https://is.muni.cz/publication/715430/en
    2. P-31 Chemical Shift Tensors in RNA and DNA Backbone. A DFT Study of Conformational Dependence and Its Implications for NMR Studies.
      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.
      Name in Czech: P-31 Chemicke posuny v pateri RNA a DNA. DFT studium konformacni zavislosti a jeji dusledky pro NMR aplikace.
      Name (in English): P-31 Chemical Shift Tensors in RNA and DNA Backbone. A DFT Study of Conformational Dependence and Its Implications for NMR Studies.
      Physical chemistry and theoretical chemistry. English. Czech Republic.
      Keywords in English: DFT calculations; P-31 chemical shifts; NMR ; DNA; RNA
      Type of proceedings: pre-proceedings
      International impact: yes
      Changed by: Mgr. Jana Pavlíková Přecechtělová, Ph.D., učo 14825. Changed: 27/6/2008 13:36.
      More: https://is.muni.cz/publication/725506/en
    3. Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbobe: A DFT Study
      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, 2007, vol. 111, No 12, p. 2658-2667. ISSN 1520-6106.
      Name in Czech: Vztahy mezi tenzory 31P chemickeho posunu a konformaci patere nukleovych kyselin: DFT studie
      Name (in English): Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbobe: A DFT Study
      RIV/00216224:14310/07:00021992 Article in a journal. Physical chemistry and theoretical chemistry. English. Czech Republic.
      Precechtelova, Jana (203 Czech Republic) -- Munzarová, Markéta (203 Czech Republic) -- Novák, Petr (203 Czech Republic) -- Sklenář, Vladimír (203 Czech Republic, guarantor)
      Keywords in English: NMR chemical shift tensor 31P nucleic acids
      International impact: yes
      Reviewed: yes
      Changed by: prof. RNDr. Vladimír Sklenář, DrSc., učo 2611. Changed: 20/6/2008 12:55.
      More: https://is.muni.cz/publication/715438/en

    2006

    1. Conformational Dependence of 31P Chemical Shift Tensors
      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, 2006, p. 137.
      Name in Czech: Konformacni zavislost tenzoru 31P chenickeho posunu.
      Name (in English): Conformational Dependence of 31P Chemical Shift Tensors
      Physical chemistry and theoretical chemistry. English. Germany.
      Keywords in English: NMR DFT B-DNA 31P
      Type of proceedings: pre-proceedings
      International impact: yes
      Changed by: Mgr. Jana Pavlíková Přecechtělová, Ph.D., učo 14825. Changed: 27/6/2008 13:37.
      More: https://is.muni.cz/publication/702361/en
    2. MD/DFT STUDY OF ENVIRONMENTAL EFFECTS ON 31P CHEMICAL SHIFT TENSORS IN B-DNA
      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, 2006, vol. 13, No 1, p. 34-34. ISSN 1211-5894.
      Name in Czech: MD/DFT studie vlivu prostredi na tensory 31P chemickeho stineni
      RIV/00216224:14310/06:00017640 Article in a journal. Physical chemistry and theoretical chemistry. English. Czech Republic.
      Precechtelova, Jana (203 Czech Republic) -- Novák, Petr (203 Czech Republic) -- Kaupp, Martin (276 Germany) -- Munzarová, Markéta (203 Czech Republic) -- Sklenář, Vladimír (203 Czech Republic, guarantor)
      Keywords in English: NMR 31P DFT B-DNA
      International impact: yes
      Changed by: Mgr. Jana Pavlíková Přecechtělová, Ph.D., učo 14825. Changed: 10/1/2007 16:26.
      More: https://is.muni.cz/publication/702348/en
    3. 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)
      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, 2006, vol. 128, No 17, p. 5851-5858. ISSN 0002-7863.
      Name in Czech: Mereni skalarnich interakcnich konstant 1H - 19F dalekeho dosahu a jejich zavislosti na glykosidickem uhlu v 5-fluoropyrimidin substituovane RNA
      Name (in English): 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
      RIV/00216224:14310/06:00016826 Article in a journal. Physical chemistry and theoretical chemistry. English. Czech Republic.
      Hennig, Mirko (276 Germany) -- Munzarova, Marketa (203 Czech Republic) -- Bermel, Wolfgang (276 Germany) -- Scott, Lincol G. (840 United States of America) -- Sklenar, Vladimir (203 Czech Republic, guarantor) -- Williamson, James R. (840 United States of America)
      Keywords in English: Scalar Coupling Constants; Fluorine; 5-Fluorouridine; 5-Fluorocytidine; HIV-TAR RNA
      International impact: yes
      Reviewed: yes
      Changed by: prof. RNDr. Vladimír Sklenář, DrSc., učo 2611. Changed: 20/6/2008 12:55.
      More: https://is.muni.cz/publication/634894/en
    4. NMR experiments for detection of quaternary carbons in nucleic acid bases.
      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, 2006, p. 1.
      Name in Czech: NMR experimenty pro detekci kvarterních uhlíků v bazích nukleových kyselin
      Physical chemistry and theoretical chemistry. English. Hungary.
      Keywords in English: NMR; biological macromolecules; nucleic acids
      International impact: yes
      Changed by: prof. RNDr. Vladimír Sklenář, DrSc., učo 2611. Changed: 20/6/2008 12:55.
      More: https://is.muni.cz/publication/700782/en
    5. NMR of Nucleic Acids - Little by Little
      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, 2006, p. 26-26.
      Name in Czech: NMR nukleových kyselin - krok po kroku
      Name (in English): NMR of Nucleic Acids - Little by Little
      RIV/00216224:14310/06:00018238 Proceedings paper. Biophysics. English. Germany.
      Sklenář, Vladimír (203 Czech Republic, guarantor) -- Přecechtělová, Jana (203 Czech Republic) -- Munzarová, Markéta (203 Czech Republic) -- Fiala, Radovan (203 Czech Republic)
      Keywords in English: NMR; nucleic acids;DFT;direct detection
      Type of proceedings: pre-proceedings
      International impact: yes
      Changed by: prof. RNDr. Vladimír Sklenář, DrSc., učo 2611. Changed: 20/6/2008 12:55.
      More: https://is.muni.cz/publication/708411/en

    2005

    1. Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin
      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, 2005, vol. 109, No 9, p. 4227-4233. ISSN 1089-5639.
      Name in Czech: Srovnanaci studie EPR-parametru amavadinu metodou funkcionalu hustoty
      RIV/00216224:14310/05:00021718 Article in a journal. Physical chemistry and theoretical chemistry. English. United States of America.
      Remenyi, C. (276 Germany) -- Munzarová, Markéta (203 Czech Republic, guarantor) -- Kaupp, Martin (276 Germany)
      Keywords in English: TRANSITION-METAL-COMPLEXES; SPIN-ORBIT OPERATORS; MOLECULAR HYPERFINE INTERACTIONS; EXCHANGE-CORRELATION POTENTIALS; KOHN-SHAM THEORY; G-TENSORS; AMANITA-MUSCARIA; SHIELDING CONSTANTS; VANADIUM COMPOUND; COUPLING TENSORS
      Changed by: doc. Mgr. Markéta Munzarová, Dr. rer. nat., učo 18691. Changed: 31/10/2006 11:39.
      More: https://is.muni.cz/publication/699801/en
    2. No Proton - No problem. Non-protonated Nuclei in NMR Studies of Nucleic Acids
      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, 2005, p. 57-57.
      Name in Czech: Žádný proton - žádny problém. Neprotonovaná jádra v NMR studiích nukleových kyselin
      Physical chemistry and theoretical chemistry. English. India.
      Keywords in English: NMR; biological macromolecules; nucleic acids
      Changed by: prof. RNDr. Vladimír Sklenář, DrSc., učo 2611. Changed: 20/6/2008 12:55.
      More: https://is.muni.cz/publication/587984/en

    2004

    1. Experiments for Correlating Quaternary Carbons in RNA Bases
      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, 2004, p. 224.
      Name in Czech: Experimenty pro korelaci kvarterních uhlíků v bazích RNA
      RIV/00216224:14310/04:00011124 Proceedings paper. Physical chemistry and theoretical chemistry. English. Czech Republic.
      Fiala, Radovan (203 Czech Republic, guarantor) -- Munzarová, Markéta (203 Czech Republic) -- Sklenář, Vladimír (203 Czech Republic)
      Keywords in English: NMR; spektroskopie; RNA
      Changed by: doc. RNDr. Radovan Fiala, CSc., učo 564. Changed: 31/5/2005 13:05.
      More: https://is.muni.cz/publication/571804/en
    2. Experiments for Correlating Quaternary Carbons in RNA Bases
      FIALA, Radovan, Markéta MUNZAROVÁ and Vladimír SKLENÁŘ. Experiments for Correlating Quaternary Carbons in RNA Bases. In 19th NMR Valtice. 1st ed. Brno: Masarykova univerzita, 2004, p. 33. ISBN 80-210-3352-5.
      URL
      Name in Czech: NMR experimenty pro korelaci kvarterních uhlíků v bazích RNA
      Name (in English): Experiments for Correlating Quaternary Carbons in RNA Bases
      RIV/00216224:14310/04:00010705 Proceedings paper. Biochemistry. English. Czech Republic.
      Fiala, Radovan (203 Czech Republic, guarantor) -- Munzarová, Markéta (203 Czech Republic) -- Sklenář, Vladimír (203 Czech Republic)
      Keywords in English: NMR; spin-spin coupling; RNA; nucleic acid; quaternary carbon
      Changed by: doc. RNDr. Radovan Fiala, CSc., učo 564. Changed: 17/1/2005 12:16.
      More: https://is.muni.cz/publication/562945/en
    3. Experiments for Correlating Quaternary Carbons in RNA Bases
      FIALA, Radovan, Markéta MUNZAROVÁ and Vladimír SKLENÁŘ. Experiments for Correlating Quaternary Carbons in RNA Bases. Journal of Biomolecular NMR. Dordrecht: Kluwer/Escom, 2004, vol. 29, No 4, p. 477-490. ISSN 0925-2738.
      Name in Czech: Experimenty pro korelaci kvarterních atomů uhlíku v bazích RNA
      Name (in English): Experiments for Correlating Quaternary Carbons in RNA Bases
      RIV/00216224:14310/04:00010703 Article in a journal. Biochemistry. English. Czech Republic.
      Fiala, Radovan (203 Czech Republic) -- Munzarová, Markéta (203 Czech Republic) -- Sklenář, Vladimír (203 Czech Republic, guarantor)
      Keywords in English: ab initio; correlation; DFT; NMR; quternary carbon; RNA; spin-spin coupling
      Changed by: doc. RNDr. Radovan Fiala, CSc., učo 564. Changed: 17/1/2005 12:19.
      More: https://is.muni.cz/publication/562940/en
    4. Structural Dependence of 31P Chemical Shielding Tensors: DFT Study
      PRECECHTELOVA, Jana, Marketa MUNZAROVA and Vladimir SKLENAR. Structural Dependence of 31P Chemical Shielding Tensors: DFT Study. Brno: Masarykova univerzita Brno, 2004, 1 pp. ISBN 80-210-3352-5.
      Name in Czech: Strukturni zavislost tenzoru 31P chemickeho stineni v B-DNA: DFT studium
      Physical chemistry and theoretical chemistry. English. Czech Republic.
      Keywords in English: DFT; NMR; 31P chemical shielding tensors; isotropic chemical shielding; chemical shielding anisotropy
      Changed by: Mgr. Jana Pavlíková Přecechtělová, Ph.D., učo 14825. Changed: 14/2/2005 22:21.
      More: https://is.muni.cz/publication/567167/en
    5. Theoretical Study of 31P chemical shielding tensors in B-DNA
      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., 2004, vol. 11, No 1, p. 36-37. ISSN 1211-5894.
      odkaz na sbornik na internetu
      Name in Czech: Teoreticke studium tenzoru 31P chemickeho stineni v B-DNA
      RIV/00216224:14310/04:00010998 Article in a journal. Physical chemistry and theoretical chemistry. English. Czech Republic.
      Precechtelova, Jana (203 Czech Republic) -- Munzarova, Marketa (203 Czech Republic) -- Sklenar, Vladimir (203 Czech Republic, guarantor)
      Keywords in English: NMR; DFT; 31P chemical shielding;B-DNA; isotropis chemical shielding; chemical shielding anisotropy; sugar-phosphate backbone
      Changed by: Mgr. Jana Pavlíková Přecechtělová, Ph.D., učo 14825. Changed: 9/3/2005 10:59.
      More: https://is.muni.cz/publication/567053/en
    6. 1H-13C Correlation Experiments for Detection of Quaternary Carbons in Nucleic Acid Bases
      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, 2004, p. 8.
      Name in Czech: Proton-uhlíkové korelační experimenty pro detekci kvarterních uhlíků v bazích nukleových kyselin
      RIV/00216224:14310/04:00011126 Proceedings paper. Physical chemistry and theoretical chemistry. English. Czech Republic.
      Fiala, Radovan (203 Czech Republic, guarantor) -- Munzarová, Markéta (203 Czech Republic) -- Sklenář, Vladimír (203 Czech Republic)
      Keywords in English: NMR; spectroscopy; nucleic acid
      Changed by: doc. RNDr. Radovan Fiala, CSc., učo 564. Changed: 31/5/2005 13:19.
      More: https://is.muni.cz/publication/571814/en

    2003

    1. A DFT Analysis of NMR Scalar Interactions Across the Glycosidic Bond in DNA
      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, 2003, vol. 125, No 12, p. 3649-3658. ISSN 0002-7863.
      Name (in English): A DFT Analysis of NMR Scalar Interactions Across the Glycosidic Bond in DNA
      RIV/00216224:14310/03:00008630 Article in a journal. Physical chemistry and theoretical chemistry. English. Czech Republic.
      Munzarová, Markéta (203 Czech Republic) -- Sklenář, Vladimír (203 Czech Republic, guarantor)
      Keywords in English: NUCLEIC-ACIDS; CONSTANTS; OLIGONUCLEOTIDES; NMR
      Changed by: prof. RNDr. Vladimír Sklenář, DrSc., učo 2611. Changed: 20/6/2008 12:55.
      More: https://is.muni.cz/publication/485416/en
    2. Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters
      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, 2003, vol. 68, No 12, p. 125103/1-7, 7 pp. ISSN 0163-1829.
      Name (in English): Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters
      RIV/00216224:14310/03:00009183 Article in a journal. Physical chemistry and theoretical chemistry. English. United States of America.
      Gelle, Alain (250 France) -- Munzarová, Markéta (203 Czech Republic, guarantor) -- Lepetit, Marie-Bernadette (250 France) -- Illas, Francesc (724 Spain)
      Keywords in English: Heisenberg coupling; ligand-to-metal charge transfer; DDCI; ab initio; effective exchange
      Changed by: doc. Mgr. Markéta Munzarová, Dr. rer. nat., učo 18691. Changed: 24/11/2003 14:55.
      More: https://is.muni.cz/publication/490471/en

    2002

    1. Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block
      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, 2002, vol. 124, No 17, p. 4787-4795. ISSN 0002-7863.
      RIV/00216224:14310/02:00006521 Article in a journal. Physical chemistry and theoretical chemistry. English. United States of America.
      Munzarová, Markéta (203 Czech Republic, guarantor) -- Hoffmann, Roald (840 United States of America)
      Keywords in English: AB-INITIO CALCULATIONS; GAS-PHASE; POLYHALIDE ANIONS; CRYSTAL-STRUCTURE; TRIFLUORIDE ION; SOLID-STATE; ENERGY; HYPERVALENT; APPROXIMATION; STABILITY
      Changed by: doc. Mgr. Markéta Munzarová, Dr. rer. nat., učo 18691. Changed: 27/2/2009 08:54.
      More: https://is.muni.cz/publication/405827/en
    2. Strong electronic consequences of intercalation in cuprate superconductors: The case of a trigonal planar AuI3 complex stabilized in the Bi2Sr2CaCu2Oy lattice
      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, 2002, vol. 124, No 19, p. 5542-5549. ISSN 0002-7863.
      RIV/00216224:14310/02:00006522 Article in a journal. Physical chemistry and theoretical chemistry. English. United States of America.
      Munzarová, Markéta (203 Czech Republic, guarantor) -- Hoffmann, Roald (840 United States of America)
      Keywords in English: T-C SUPERCONDUCTORS; MOLECULAR-STRUCTURE; SINGLE-CRYSTAL; BAND-STRUCTURE; AB-INITIO; ENERGY; DIFFRACTION; MODULATION; PSEUDOPOTENTIALS; APPROXIMATION
      Changed by: Mgr. Eva Fadrná, Ph.D., učo 1573. Changed: 23/5/2003 14:46.
      More: https://is.muni.cz/publication/405828/en
    3. 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 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, 2002, vol. 124, No 36, p. 10666-10667. ISSN 0002-7863.
      Name (in English): 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
      RIV/00216224:14310/02:00006453 Article in a journal. Physical chemistry and theoretical chemistry. English. Czech Republic.
      Munzarová, Markéta (203 Czech Republic) -- Sklenář, Vladimír (203 Czech Republic, guarantor)
      Keywords in English: NUCLEIC-ACIDS; CONSTANTS; OLIGONUCLEOTIDES
      Changed by: prof. RNDr. Vladimír Sklenář, DrSc., učo 2611. Changed: 20/6/2008 12:55.
      More: https://is.muni.cz/publication/405486/en

    2001

    1. A density functional study of EPR parameters for vanadyl complexes containing schiff base ligands
      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, 2001, vol. 105, No 50, p. 12644-12652. ISSN 1089-5647.
      Name (in English): A density functional study of EPR parameters for vanadyl complexes containing schiff base ligands
      RIV/00216224:14310/01:00058716 Article in a journal. Physical chemistry and theoretical chemistry. English. United States of America.
      Munzarová, Markéta (203 Czech Republic, guarantor) -- Kaupp, Martin (276 Germany)
      Keywords in English: ELECTRON-PARAMAGNETIC-RESONANCE; TRANSITION-METAL COMPLEXES; G-TENSORS; CHEMICAL-SHIFTS; HARTREE-FOCK; PULSED ENDOR; ENERGY; PSEUDOPOTENTIALS; EXCHANGE; ELEMENTS
      Changed by: doc. Mgr. Markéta Munzarová, Dr. rer. nat., učo 18691. Changed: 28/1/2002 15:24.
      More: https://is.muni.cz/publication/391115/en

    2000

    1. Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators
      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, 2000, vol. 122, No 38, p. 9206-9218. ISSN 0002-7863.
      RIV/00216224:14310/00:00002510 Article in a journal. Physical chemistry and theoretical chemistry. English. United States of America.
      Keywords in English: Density functional theory; g-tensors; spin-orbit coupling
      Changed by: doc. Mgr. Markéta Munzarová, Dr. rer. nat., učo 18691. Changed: 11/12/2000 16:23.
      More: https://is.muni.cz/publication/344292/en
    2. Density functional calculations of NMR and EPR parameters for heavy-element compounds.
      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, 2000, p. COMP-014, 1 pp. ISBN 0-8412-3731-X.
      RIV/00216224:14310/00:00002513 Proceedings paper. Physical chemistry and theoretical chemistry. English. United States of America.
      Keywords in English: Density functional theory; g-tensors; spin-orbit coupling
      Changed by: doc. Mgr. Markéta Munzarová, Dr. rer. nat., učo 18691. Changed: 11/12/2000 16:38.
      More: https://is.muni.cz/publication/344303/en
    3. Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes
      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, 2000, vol. 122, No 48, p. 11900-11913. ISSN 0002-7863.
      RIV/00216224:14310/00:00002511 Article in a journal. Physical chemistry and theoretical chemistry. English. United States of America.
      Keywords in English: Density functional theory; EPR parameters; hyperfine coupling constants; transition metal complexes; spin polarization
      Changed by: doc. Mgr. Markéta Munzarová, Dr. rer. nat., učo 18691. Changed: 11/12/2000 15:58.
      More: https://is.muni.cz/publication/344294/en

    1999

    1. A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes
      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, 1999, vol. 103, No 48, p. 9966-9982. ISSN 1089-5639.
      RIV/00216224:14310/99:00002120 Article in a journal. Physical chemistry and theoretical chemistry. English. United States of America.
      Keywords in English: Coupled-Cluster methods; density functional theory; EPR parameters; hyperfine coupling constants; transition metal complexes
      Changed by: doc. Mgr. Markéta Munzarová, Dr. rer. nat., učo 18691. Changed: 11/12/2000 15:27.
      More: https://is.muni.cz/publication/218352/en
Displayed: 28/4/2024 08:01