Masaryk University

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    2010

    1. Phase stability, elasticity, and theoretical strength of polonium from first principles
      LEGUT, Dominik, Martin FRIÁK and Mojmír ŠOB. Phase stability, elasticity, and theoretical strength of polonium from first principles. Physical Review B. USA: The American Physical Society, vol. 81, No 21, p. "nestrankovano", 19 pp. ISSN 1098-0121. doi:10.1103/PhysRevB.81.214118. 2010.
      Name in Czech: Fázová stabilita, elasticita a teoretická pevnost polonia z prvních principů
      RIV/00216224:14310/10:00049650 Article in a journal. Solid-state physics and magnetism. English. United States of America.
      Legut, Dominik (203 Czech Republic) -- Friák, Martin (203 Czech Republic, belonging to the institution) -- Šob, Mojmír (203 Czech Republic, guarantor, belonging to the institution)
      Keywords in English: polonium; phase stability; elasticity; theoretical strength; ab initio calculations
      International impact: yes
      Reviewed: yes
      Changed by: Ing. Zdeňka Rašková, učo 140529. Changed: 20/4/2012 14:54.
      More: https://is.muni.cz/publication/905750/en

    2009

    1. Application of Ab Initio Electronic Structure Calculations in Construction of Phase Diagrams of Metallic Systems with Complex Phases.
      ŠOB, Mojmír, Aleš KROUPA, Jana PAVLŮ and Jan VŘEŠŤÁL. Application of Ab Initio Electronic Structure Calculations in Construction of Phase Diagrams of Metallic Systems with Complex Phases. Solid State Phenomena. Switzerland: Trans Tech Publications, vol. 150, No 1, p. 1-28. ISSN 1012-0394. doi:10.4028/www.scientific.net/SSP.150.1. 2009.
      URL
      Name in Czech: Použití výpočtů elektronové struktury ab initio při konstrukci fázových diagramů kovových soustav s komplexními fázemi.
      RIV/00216224:14310/09:00028444 Article in a journal. Thermodynamics. English. Switzerland.
      Šob, Mojmír (203 Czech Republic, guarantor, belonging to the institution) -- Kroupa, Aleš (203 Czech Republic) -- Pavlů, Jana (203 Czech Republic, belonging to the institution) -- Vřešťál, Jan (203 Czech Republic, belonging to the institution)
      Keywords in English: Ab initio calculations; electronic structure; CALPHAD method; Laves phases; sigma phase; ternary systems; super-austenitic steels
      International impact: yes
      Reviewed: yes
      Changed by: Mgr. Marie Šípková, DiS., učo 437722. Changed: 23/6/2020 11:11.
      More: https://is.muni.cz/publication/813529/en
    2. Re-modeling of Laves phases in the Cr-Nb and Cr-Ta systems using first-principles results
      PAVLŮ, Jana, Jan VŘEŠŤÁL and Mojmír ŠOB. Re-modeling of Laves phases in the Cr-Nb and Cr-Ta systems using first-principles results. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, vol. 33, No 1, p. 179-186. ISSN 0364-5916. 2009.
      Name in Czech: Přemodelování Lavesových fází v soustavách Cr-Nb a Cr-Ta s užitím výsledků výpočtů z prvních principů
      Name (in English): Re-modeling of Laves phases in the Cr-Nb and Cr-Ta systems using first-principles results
      RIV/00216224:14310/09:00028404 Article in a journal. Thermodynamics. English. United Kingdom of Great Britain and Northern Ireland.
      Pavlů, Jana (203 Czech Republic, belonging to the institution) -- Vřešťál, Jan (203 Czech Republic, guarantor, belonging to the institution) -- Šob, Mojmír (203 Czech Republic, belonging to the institution)
      Keywords in English: ab initio calculations; Laves phases; Chromium-Niobium system; Chromium-Tantalum system; Phase diagram
      International impact: yes
      Reviewed: yes
      Changed by: prof. RNDr. Mojmír Šob, DrSc., učo 3971. Changed: 30/5/2012 18:05.
      More: https://is.muni.cz/publication/768454/en
    3. Stability of Laves phases in the Cr-Zr system
      PAVLŮ, Jana, Jan VŘEŠŤÁL and Mojmír ŠOB. Stability of Laves phases in the Cr-Zr system. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, vol. 33, No 2, p. 382; 387, 6 pp. ISSN 0364-5916. 2009.
      Name in Czech: Stabilita Lavesových fází v soustavě Cr-Zr
      RIV/00216224:14310/09:00028445 Article in a journal. Thermodynamics. English. United Kingdom of Great Britain and Northern Ireland.
      Pavlů, Jana (203 Czech Republic, belonging to the institution) -- Vřešťál, Jan (203 Czech Republic, guarantor, belonging to the institution) -- Šob, Mojmír (203 Czech Republic, belonging to the institution)
      Keywords in English: Ab initio calculations; Laves phases; Chromium-zirconium system; Phase diagram; CALPHAD
      International impact: yes
      Reviewed: yes
      Changed by: doc. Mgr. Jana Pavlů, Ph.D., učo 10394. Changed: 30/3/2012 14:49.
      More: https://is.muni.cz/publication/813546/en

    2007

    1. Ab initio and thermodynamic study of Ta- and Nb-Cr Laves phases
      PAVLŮ, Jana, Jan VŘEŠŤÁL and Mojmír ŠOB. Ab initio and thermodynamic study of Ta- and Nb-Cr Laves phases. In European Congress on Advanced Materials and Processes - EUROMAT 2007. Frankfurt am Main (Germany): Deutsche Gesellschaft für Materialkunde. p. 93-93. 2007.
      Name in Czech: Ab initio a termodynamická studie Ta- a Nb-Cr Lavesových fází
      RIV/00216224:14310/07:00019630 Proceedings paper. Physical chemistry and theoretical chemistry. English. Germany.
      Pavlů, Jana (203 Czech Republic, guarantor) -- Vřešťál, Jan (203 Czech Republic) -- Šob, Mojmír (203 Czech Republic)
      Keywords in English: ab initio calculations;Laves phase;thermodynamics
      Type of participation: active participation (giving a lecture, organization, etc.)
      Changed by: prof. RNDr. Mojmír Šob, DrSc., učo 3971. Changed: 16/7/2008 13:47.
      More: https://is.muni.cz/publication/771147/en
    2. Dispersive interactions govern strong thermal stability of a protein
      VONDRÁŠEK, Jiří, Tomáš KUBAŘ, Francis E. JENNEY, JR., Michael W.W. ADAMS, Milan KOŽÍŠEK, Jiří ČERNÝ, Vladimír SKLENÁŘ and Pavel HOBZA. Dispersive interactions govern strong thermal stability of a protein. Chemistry- A European Journal. vol. 13, No 32, p. 9022-9027. ISSN 0947-6539. 2007.
      URL
      Name in Czech: Disperzní interakce determinují velkou termální stabilitu proteinu
      Name (in English): Dispersive interactions govern strong thermal stability of a protein
      RIV/00216224:14310/07:00022789 Article in a journal. Biophysics. English. Germany.
      Vondrášek, Jiří (203 Czech Republic) -- Kubař, Tomáš (203 Czech Republic) -- Jenney, Jr., Francis E. (840 United States of America) -- Adams, Michael W.W. (840 United States of America) -- Kožíšek, Milan (203 Czech Republic) -- Černý, Jiří (203 Czech Republic) -- Sklenář, Vladimír (203 Czech Republic, guarantor) -- Hobza, Pavel (203 Czech Republic)
      Keywords in English: ab initio calculations; hydrophobic core; hydrophobic effect; molecular modeling; NMR spectroscopy
      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/726934/en
    3. First Principles Calculations of Energetics of Sigma Phase Formation and Thermodynamic Modelling in Cr-Fe-W System
      CHVÁTALOVÁ, Květuše, Jan VŘEŠŤÁL, Jana PAVLŮ and Mojmír ŠOB. First Principles Calculations of Energetics of Sigma Phase Formation and Thermodynamic Modelling in Cr-Fe-W System. Materials Science and Engineering A. Elsevier Science, vol. 462, 1-2, p. 153-158. ISSN 0921-5093. 2007.
      Name in Czech: Prvoprincipielní výpočty energetiky tvorby sigma fáze a termodynamické modelování v systému Cr-Fe-W
      RIV/00216224:14310/07:00019629 Article in a journal. Physical chemistry and theoretical chemistry. English. Netherlands.
      Chvátalová, Květuše (203 Czech Republic, guarantor) -- Vřešťál, Jan (203 Czech Republic) -- Pavlů, Jana (203 Czech Republic) -- Šob, Mojmír (203 Czech Republic)
      Keywords in English: ab initio calculations;sigma phase;phase diagram
      International impact: yes
      Reviewed: yes
      Changed by: doc. Mgr. Jana Pavlů, Ph.D., učo 10394. Changed: 30/6/2008 00:00.
      More: https://is.muni.cz/publication/771145/en
    4. First-principles lattice stabilities of Laves phases in chromium alloys
      PAVLŮ, Jana, Jan VŘEŠŤÁL and Mojmír ŠOB. First-principles lattice stabilities of Laves phases in chromium alloys. In VIII International Workshop of APDTC. Bucharest (Romania): Romanian Academy. p. 3-3. 2007.
      Name in Czech: Prvoprincipielní mřižkové stability Lavesových fází ve slitinách chromu
      RIV/00216224:14310/07:00019631 Proceedings paper. Physical chemistry and theoretical chemistry. English. Romania.
      Pavlů, Jana (203 Czech Republic, guarantor) -- Vřešťál, Jan (203 Czech Republic) -- Šob, Mojmír (203 Czech Republic)
      Keywords in English: ab initio calculations;Laves phase;thermodynamics
      Type of participation: active participation (giving a lecture, organization, etc.)
      Changed by: doc. Mgr. Jana Pavlů, Ph.D., učo 10394. Changed: 30/6/2008 01:12.
      More: https://is.muni.cz/publication/771149/en
    5. Multiscale modeling of Laves phases in chromium alloys
      VŘEŠŤÁL, Jan, Jana PAVLŮ and Mojmír ŠOB. Multiscale modeling of Laves phases in chromium alloys. In European Congress on Advanced Materials and Processes - EUROMAT 2007. Frankfurt am Main (Germany): Deutsche Gesellschaft für Materialkunde. p. 55-55. 2007.
      Name in Czech: Multiscale modelování Lavesových fází ve slitinách chromu
      RIV/00216224:14310/07:00019633 Proceedings paper. Physical chemistry and theoretical chemistry. English. Germany.
      Vřešťál, Jan (203 Czech Republic, guarantor) -- Pavlů, Jana (203 Czech Republic) -- Šob, Mojmír (203 Czech Republic)
      Keywords in English: ab initio calculations;Laves phase;multiscale modelling
      Type of participation: active participation (giving a lecture, organization, etc.)
      Changed by: doc. Mgr. Jana Pavlů, Ph.D., učo 10394. Changed: 30/6/2008 01:08.
      More: https://is.muni.cz/publication/771153/en
    6. Multiscale modelling of stability of Laves phases
      PAVLŮ, Jana and Jan VŘEŠŤÁL. Multiscale modelling of stability of Laves phases. In Summer school on multiscale modelling of materials. 2007.
      Name in Czech: Multiscale modelování stability Lavesových fází
      Physical chemistry and theoretical chemistry. English. Finland.
      Keywords in English: ab initio calculations; Laves phase; multiscale modelling
      Type of participation: active participation (giving a lecture, organization, etc.)
      Changed by: doc. Mgr. Jana Pavlů, Ph.D., učo 10394. Changed: 30/6/2008 00:42.
      More: https://is.muni.cz/publication/771152/en
    7. Why is polonium simple cubic and so highly anisotropic?
      LEGUT, Dominik, Martin FRIÁK and Mojmír ŠOB. Why is polonium simple cubic and so highly anisotropic? Physical Review Letters. USA: The Americal Physical Society, vol. 99, No 1, p. 016402-1; 016402-4, 4 pp. ISSN 0031-9007. 2007.
      Name in Czech: Proč má polonium prostou kubickou strukturu a je tak vysoce anizotropické?
      RIV/00216224:14310/07:00019595 Article in a journal. Solid-state physics and magnetism. English. United States of America.
      Legut, Dominik (203 Czech Republic) -- Friák, Martin (203 Czech Republic) -- Šob, Mojmír (203 Czech Republic, guarantor)
      Keywords in English: electronic structure; ab initio calculations; elastic anisotropy; relativistic effects
      International impact: yes
      Reviewed: yes
      Changed by: prof. RNDr. Mojmír Šob, DrSc., učo 3971. Changed: 30/1/2008 18:46.
      More: https://is.muni.cz/publication/753056/en

    2006

    1. Assessment of the thermodynamic properties and phase diagram of the Bi-Pd system
      VŘEŠŤÁL, Jan, Jiří PINKAS, Andy WATSON, Andrew SCOTT, Jana HOUSEROVÁ and Aleš KROUPA. Assessment of the thermodynamic properties and phase diagram of the Bi-Pd system. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, vol. 30, No 1, p. 14-17. ISSN 0364-5916. 2006.
      Name in Czech: Optimalizace termodynamických vlastností a fázového diagramu soustavy Bi-Pd
      RIV/00216224:14310/06:00015308 Article in a journal. Thermodynamics. English. United States of America.
      Vřešťál, Jan (203 Czech Republic, guarantor) -- Pinkas, Jiří (203 Czech Republic) -- Watson, Andy (826 United Kingdom of Great Britain and Northern Ireland) -- Scott, Andrew (826 United Kingdom of Great Britain and Northern Ireland) -- Houserová, Jana (203 Czech Republic) -- Kroupa, Aleš (203 Czech Republic)
      Keywords in English: Thermodynamics; Phase diagram; Bismuth; Palladium; Ab initio calculations; Calorimetry
      Changed by: prof. RNDr. Jan Vřešťál, DrSc., učo 2619. Changed: 25/6/2009 11:11.
      More: https://is.muni.cz/publication/630432/en

    2005

    1. Laser ablation synthesis of selenium superoxide anion SeO4- via selenium trioxide photolysis. Time-of-flight mass spectrometry and ab initio calculations
      ALBERTI, Milan, Zbyněk ŠPALT, María Eladia PEŇA-MÉNDEZ, Guillermo RAMÍREZ-GALICIA and Josef HAVEL. Laser ablation synthesis of selenium superoxide anion SeO4- via selenium trioxide photolysis. Time-of-flight mass spectrometry and ab initio calculations. Rapid Communications in Mass Spectrometry. Wiley InterScience, vol. 19, No 22, p. 3405 - 3410. ISSN 0951-4198. 2005.
      Name in Czech: Syntéza aniontu superoxidu selenu SeO4- fotolýzou SeO3. TOF MS a ab initio výpočty
      Name (in English): Laser ablation synthesis of selenium superoxide anion SeO4- via selenium trioxide photolysis. Time-of-flight mass spectrometry and ab initio calculations
      RIV/00216224:14310/05:00015151 Article in a journal. Inorganic chemistry. English. Czech Republic.
      Alberti, Milan (203 Czech Republic, guarantor) -- Špalt, Zbyněk (203 Czech Republic) -- Peňa-Méndez, María Eladia (724 Spain) -- Ramírez-Galicia, Guillermo (484 Mexico) -- Havel, Josef (203 Czech Republic)
      Keywords in English: Laser ablation synthesis; selenium superoxide; ab initio calculations
      Changed by: RNDr. Milan Alberti, CSc., učo 720. Changed: 29/4/2006 21:21.
      More: https://is.muni.cz/publication/634326/en

    2004

    1. Ab initio calculations of ideal tensile strength and mechanical stability in copper
      ČERNÝ, Miroslav, Mojmír ŠOB, Jaroslav POKLUDA and Pavel ŠANDERA. Ab initio calculations of ideal tensile strength and mechanical stability in copper. J. Phys. Condens. Matter. IOP Publishing Ltd, vol. 16, No 7, p. 1045-1052. ISSN 0953-8984. 2004.
      Name in Czech: Ab initio výpočty ideální tahové pevnosti a mechanické stability mědi
      Name (in English): Ab initio calculations of ideal tensile strength and mechanical stability in copper
      RIV/00216224:14330/04:00011215 Article in a journal. Solid-state physics and magnetism. Czech. United Kingdom of Great Britain and Northern Ireland.
      Černý, Miroslav (203 Czech Republic) -- Šob, Mojmír (203 Czech Republic, guarantor) -- Pokluda, Jaroslav (203 Czech Republic) -- Šandera, Pavel (203 Czech Republic)
      Keywords in English: ab initio calculations; theoretical strength; metals
      Changed by: prof. RNDr. Mojmír Šob, DrSc., učo 3971. Changed: 28/1/2006 23:00.
      More: https://is.muni.cz/publication/566887/en
    2. Calculations of Theoretical Strength: State of the Art and History
      POKLUDA, Jaroslav, Miroslav ČERNÝ, Pavel ŠANDERA and Mojmír ŠOB. Calculations of Theoretical Strength: State of the Art and History. Journal of Computer-Aided Materials Design. vol. 11, No 1, p. 1-28. ISSN 0928-1045. 2004.
      Name in Czech: Výpočty teoretické pevnosti: současný stav a historie
      Name (in English): Calculations of Theoretical Strength: State of the Art and History
      RIV/00216224:14310/04:00010978 Article in a journal. Physical chemistry and theoretical chemistry. English. United States of America.
      Pokluda, Jaroslav (203 Czech Republic) -- Černý, Miroslav (203 Czech Republic) -- Šandera, Pavel (203 Czech Republic) -- Šob, Mojmír (203 Czech Republic, guarantor)
      Keywords in English: theoretical strength; ab initio calculations; semiempirical methods
      Changed by: prof. RNDr. Mojmír Šob, DrSc., učo 3971. Changed: 7/2/2006 00:13.
      More: https://is.muni.cz/publication/566889/en
    3. Magnetism of Ni3Al and Fe3Al under extreme pressure and shape deformation: An ab initio study
      ŠOB, Mojmír, Dominik LEGUT, Martin FRIÁK and Jaroslav FIALA. Magnetism of Ni3Al and Fe3Al under extreme pressure and shape deformation: An ab initio study. Journal of Magnetism and Magnetic Materials. 272-276, No 1, p. e205-e206, 2 pp. ISSN 0304-8853. 2004.
      Name in Czech: Magnetismus Ni3Al a Fe3Al při extrémní tlakové a tvarové deformaci z ab initio výpočtů
      RIV/00216224:14310/04:00010977 Article in a journal. Solid-state physics and magnetism. English. Netherlands.
      Šob, Mojmír (203 Czech Republic, guarantor) -- Legut, Dominik (203 Czech Republic) -- Friák, Martin (203 Czech Republic) -- Fiala, Jaroslav (203 Czech Republic)
      Keywords in English: ab initio calculations; magnetic phase transformations; volume and shape deformation
      Changed by: prof. RNDr. Mojmír Šob, DrSc., učo 3971. Changed: 28/1/2006 23:04.
      More: https://is.muni.cz/publication/566886/en
    4. MODELING SUBSTITUENT-DEPENDENCE OF THE TWIST AND SHIELDING IN A SERIES OF 4-SUBSTITUTED N-(4-NITROBENZYLIDENE)ANILINES
      HOLÍK, Miroslav and Vladimír PROKS. MODELING SUBSTITUENT-DEPENDENCE OF THE TWIST AND SHIELDING IN A SERIES OF 4-SUBSTITUTED N-(4-NITROBENZYLIDENE)ANILINES. Collection of Czechoslovak Chemical Communications. Prague: Inst. Org. Chem. Bioch. Czech Acad. Sci., vol. 69, No 8, p. 1566-1576. ISSN 0010-0765. 2004.
      Name (in English): MODELING SUBSTITUENT-DEPENDENCE OF THE TWIST AND SHIELDING IN A SERIES OF 4-SUBSTITUTED N-(4-NITROBENZYLIDENE)ANILINES
      RIV: Article in a journal. Physical chemistry and theoretical chemistry. English. Czech Republic.
      Holík, Miroslav (203 Czech Republic, guarantor) -- Proks, Vladimír (203 Czech Republic)
      Keywords in English: Ab initio calculations; Correlation analysis; Substituent effects; NMR spectroscopy
      Changed by: prof. RNDr. Miroslav Holík, CSc., učo 1416. Changed: 15/10/2004 09:44.
      More: https://is.muni.cz/publication/559107/en

    2002

    1. Ab Initio Calculations and NMR Study of 15N Chemical Shielding Tensors of N7- and N9- Substituted Purine Derivatives
      TOUŠEK, Jaromír, Radek MAREK and Jiří BRUS. Ab Initio Calculations and NMR Study of 15N Chemical Shielding Tensors of N7- and N9- Substituted Purine Derivatives. In International Chemometric Conference CHEMOMETRIC VI. Brno: Masatyk University. p. 124. ISBN 80-210-2918-8. 2002.
      Name (in English): Ab Initio Calculations and NMR Study of 15N Chemical Shielding Tensors of N7- and N9- Substituted Purine Derivatives
      RIV/00216224:14310/02:00006547 Proceedings paper. Physical chemistry and theoretical chemistry. English. Czech Republic.
      Toušek, Jaromír (203 Czech Republic, guarantor) -- Marek, Radek (203 Czech Republic) -- Brus, Jiří (203 Czech Republic)
      Keywords in English: 15N NMR chemical shifts tensors; Ab initio calculations
      Changed by: Mgr. Jaromír Toušek, Dr., učo 2400. Changed: 30/10/2002 16:17.
      More: https://is.muni.cz/publication/405990/en
    2. Ab initio calculations of stability of phases and construction of phase diagrams
      VŘEŠŤÁL, Jan, Jana HOUSEROVÁ and Mojmír ŠOB. Ab initio calculations of stability of phases and construction of phase diagrams. In Proceedings of VIII.Seminar Diffusion and Thermodynamics of Materials. 1st ed. Brno: Masaryk University Brno. p. 107-110. ISBN 80-210-2934-X. 2002.
      Name (in English): Ab initio calculations of stability of phases and construction of phase diagrams
      RIV/00216224:14310/02:00007327 Proceedings paper. Physical chemistry and theoretical chemistry. English. Czech Republic.
      Vřešťál, Jan (203 Czech Republic, guarantor) -- Houserová, Jana (203 Czech Republic) -- Šob, Mojmír (203 Czech Republic)
      Keywords in English: Ab initio calculations; phase diagram
      Changed by: JUDr. Jarmila Friedmannová, učo 401. Changed: 28/5/2003 11:26.
      More: https://is.muni.cz/publication/483596/en
    3. First principles calculations of lattice stabilities of complex structures
      VŘEŠŤÁL, Jan, Jana HOUSEROVÁ and Mojmír ŠOB. First principles calculations of lattice stabilities of complex structures. In Proceedings of 34.International October Conference on Mining and Metallurgy. 1st ed. Bor, Yugoslavia: University of Belgrade, Technical Faculty Bor, Yugoslavia. p. 564-569. ISBN 86-80987-17-4. 2002.
      Name (in English): First principles calculations of lattice stabilities of complex structures
      RIV/00216224:14330/02:00007326 Proceedings paper. Physical chemistry and theoretical chemistry. English. Qatar.
      Vřešťál, Jan (203 Czech Republic, guarantor) -- Houserová, Jana (203 Czech Republic) -- Šob, Mojmír (203 Czech Republic)
      Keywords in English: Lattice stability; ab initio calculations; complex structures
      Changed by: RNDr. JUDr. Vladimír Šmíd, CSc., učo 1084. Changed: 31/5/2003 15:14.
      More: https://is.muni.cz/publication/483595/en

    2001

    1. Ab initio analysis of energetics of sigma-phase formation in Cr-based systems
      HAVRÁNKOVÁ, Jitka, Jan VŘEŠŤÁL, Ligen WANG and Mojmír ŠOB. Ab initio analysis of energetics of sigma-phase formation in Cr-based systems. Physical Review B. USA: The American Physical Society, vol. 63, No 17, p. 174104-1, 5 pp. ISSN 0163-1829. 2001.
      RIV/00216224:14330/01:00004158 Article in a journal. Solid-state physics and magnetism. English. United States of America.
      Keywords in English: Ab initio calculations; thermodynamics; transition metals; iron; chromium; cobalt; energy of formation
      Changed by: RNDr. JUDr. Vladimír Šmíd, CSc., učo 1084. Changed: 24/5/2002 09:23.
      More: https://is.muni.cz/publication/360891/en
    2. AB INITIO SIMULATION OF THREE-AXIAL DEFORMATION OF PERFECT IRON CRYSTAL
      ČERNÝ, Miroslav, Jan ŠANDERA, Jaroslav POKLUDA, Martin FRIÁK and Mojmír ŠOB. AB INITIO SIMULATION OF THREE-AXIAL DEFORMATION OF PERFECT IRON CRYSTAL. In Materials structure and micromechanics of fracture Proceedings MSMF-3. VUTIM, VUT Brno: Šandera P. p. 146-150. MSMF Proceedings. ISBN 80-214-1892-3. 2001.
      RIV/00216224:14330/01:00005247 Proceedings paper. Solid-state physics and magnetism. English. Czech Republic.
      Keywords in English: Ab initio calculations; ideal strength; LMTO-ASA; FLAPW; spin polarization.
      Changed by: RNDr. JUDr. Vladimír Šmíd, CSc., učo 1084. Changed: 24/5/2002 10:26.
      More: https://is.muni.cz/publication/388217/en
    3. Modelling the Sigma-phase Based on Equilibrium Volume First-Principles Calculations Results
      FRIÁK, Martin, Mojmír ŠOB, Jana HOUSEROVÁ and Jan VŘEŠŤÁL. Modelling the Sigma-phase Based on Equilibrium Volume First-Principles Calculations Results. In CALPHAD XXX. York. p. 13. 2001.
      Name (in English): Modelling the Sigma-phase Based on Equilibrium Volume First-Principles Calculations Results
      Thermodynamics. English. United Kingdom of Great Britain and Northern Ireland.
      Keywords in English: Ab initio calculations; thermodynamics; iron; chromium; sigma-phase
      Changed by: doc. Mgr. Jana Pavlů, Ph.D., učo 10394. Changed: 21/1/2020 12:37.
      More: https://is.muni.cz/publication/390057/en

    2000

    1. Ab initio výpočty chemických posunů v biomolekulách (An Inition Calculations of NMR chemical Shifts in Biomolecular Systems)
      CZERNEK, Jiří and Vladimír SKLENÁŘ. Ab initio výpočty chemických posunů v biomolekulách (An Inition Calculations of NMR chemical Shifts in Biomolecular Systems). Chemické listy. Praha: Česká společnost chemická, vol. 94, No 2, p. 90-96. ISSN 0009-2770. 2000.
      Name (in English): An Inition Calculations of NMR chemical Shifts in Biomolecular Systems
      RIV/00216224:14310/00:00001979 Article in a journal. Physical chemistry and theoretical chemistry. Czech. Czech Republic.
      Czernek, Jiří (203 Czech Republic) -- Sklenář, Vladimír (203 Czech Republic, guarantor)
      Keywords in English: ab initio calculations; chemical shift; biomolecules; DFT
      Changed by: prof. RNDr. Vladimír Sklenář, DrSc., učo 2611. Changed: 20/6/2008 12:46.
      More: https://is.muni.cz/publication/252134/en
    2. Hydrogen Bonding Effects on the N-15 and H-1 Shielding Tensors in Nucleic Acid Base Pairs
      CZERNEK, Jiří, Radovan FIALA and Vladimír SKLENÁŘ. Hydrogen Bonding Effects on the N-15 and H-1 Shielding Tensors in Nucleic Acid Base Pairs. Journal of Magnetic Resonance. San Diego: Academic Press, vol. 145, No 1, p. 142-287. ISSN 1090-7807. 2000.
      Name (in English): Hydrogen Bonding Effects on the N-15 and H-1 Shielding Tensors in Nucleic Acid Base Pairs
      RIV/00216224:14310/00:00002322 Article in a journal. Physical chemistry and theoretical chemistry. English. United States of America.
      Czernek, Jiří (203 Czech Republic) -- Sklenář, Vladimír (203 Czech Republic, guarantor)
      Keywords in English: NMR; chemical shielding tensor; ab initio calculations; purines; pyrimidines; TROSY; relaxation
      Changed by: prof. RNDr. Vladimír Sklenář, DrSc., učo 2611. Changed: 20/6/2008 12:52.
      More: https://is.muni.cz/publication/330412/en

    1999

    1. Ab initio study of displacive phase transformations in iron
      ŠOB, Mojmír, Martin FRIÁK, L.G. WANG and Václav VITEK. Ab initio study of displacive phase transformations in iron. In Proceedings of International Conference On Solid-Solid Phase Transformation '99. Sendai (Japan): M. Koiwa, T. Otsuka, T. Miyazaki. p. 855-858. vol. 12. ISBN 4-88903-401-3. 1999.
      RIV/00216224:14310/99:00003911 Proceedings paper. Solid-state physics and magnetism. English. Japan.
      Keywords in English: Ab initio calculations; phase transformations; magnetism
      Changed by: Mgr. Martin Friák, Ph.D., učo 7833. Changed: 27/5/2002 15:16.
      More: https://is.muni.cz/publication/247611/en
    2. Ab initio study of changes in magnetism of iron during the bcc-hcp phase transformation
      ŠOB, Mojmír, Martin FRIÁK, L.G. WANG and Václav VITEK. Ab initio study of changes in magnetism of iron during the bcc-hcp phase transformation. In MRS Symposium Proceedings. Pittsburgh (USA): V.V. Bulatov, T. Diaz de Rubia, R. Phillips, E. Kaxiras, N. Ghoniem. p. 523-527. vol. 538. ISBN 1-55899-444-0. 1999.
      RIV/00216224:14310/99:00003910 Proceedings paper. Solid-state physics and magnetism. English. United States of America.
      Keywords in English: Ab initio calculations; phase transformations; magnetism
      Changed by: Mgr. Martin Friák, Ph.D., učo 7833. Changed: 27/5/2002 15:17.
      More: https://is.muni.cz/publication/247591/en
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