Výpis publikací

LEGUT, Dominik; Martin FRIÁK a Mojmír ŠOB. Phase stability, elasticity, and theoretical strength of polonium from first principles. Physical Review B. USA: The American Physical Society, 2010, roč. 81, č. 21, s. "nestrankovano", 19 s. ISSN 1098-0121. Dostupné z: https://dx.doi.org/10.1103/PhysRevB.81.214118.

ŠOB, Mojmír; Aleš KROUPA; Jana PAVLŮ a 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, 2009, roč. 150, č. 1, s. 1-28. ISSN 1012-0394. Dostupné z: https://dx.doi.org/10.4028/www.scientific.net/SSP.150.1.

PAVLŮ, Jana; Jan VŘEŠŤÁL a 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, 2009, roč. 33, č. 1, s. 179-186. ISSN 0364-5916.

PAVLŮ, Jana; Jan VŘEŠŤÁL a Mojmír ŠOB. Stability of Laves phases in the Cr-Zr system. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 2009, roč. 33, č. 2, s. 382; 387, 6 s. ISSN 0364-5916.

PAVLŮ, Jana; Jan VŘEŠŤÁL a 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, 2007, s. 93-93.

VONDRÁŠEK, Jiří; Tomáš KUBAŘ; Francis E. JENNEY, JR.; Michael W.W. ADAMS; Milan KOŽÍŠEK; Jiří ČERNÝ; Vladimír SKLENÁŘ a Pavel HOBZA. Dispersive interactions govern strong thermal stability of a protein. Chemistry- A European Journal. 2007, roč. 13, č. 32, s. 9022-9027. ISSN 0947-6539.

CHVÁTALOVÁ, Květuše; Jan VŘEŠŤÁL; Jana PAVLŮ a 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, 2007, roč. 462, 1-2, s. 153-158. ISSN 0921-5093.

PAVLŮ, Jana; Jan VŘEŠŤÁL a Mojmír ŠOB. First-principles lattice stabilities of Laves phases in chromium alloys. In VIII International Workshop of APDTC. Bucharest (Romania): Romanian Academy, 2007, s. 3-3.

VŘEŠŤÁL, Jan; Jana PAVLŮ a 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, 2007, s. 55-55.

PAVLŮ, Jana a Jan VŘEŠŤÁL. Multiscale modelling of stability of Laves phases. In Summer school on multiscale modelling of materials. 2007.

LEGUT, Dominik; Martin FRIÁK a Mojmír ŠOB. Why is polonium simple cubic and so highly anisotropic? Physical Review Letters. USA: The Americal Physical Society, 2007, roč. 99, č. 1, s. 016402-1; 016402-4, 4 s. ISSN 0031-9007.

VŘEŠŤÁL, Jan; Jiří PINKAS; Andy WATSON; Andrew SCOTT; Jana HOUSEROVÁ a 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, 2006, roč. 30, č. 1, s. 14-17. ISSN 0364-5916.

ALBERTI, Milan; Zbyněk ŠPALT; María Eladia PEŇA-MÉNDEZ; Guillermo RAMÍREZ-GALICIA a 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, 2005, roč. 19, č. 22, s. 3405 - 3410. ISSN 0951-4198.

ČERNÝ, Miroslav; Mojmír ŠOB; Jaroslav POKLUDA a Pavel ŠANDERA. Ab initio calculations of ideal tensile strength and mechanical stability in copper. J. Phys. Condens. Matter. IOP Publishing Ltd, 2004, roč. 16, č. 7, s. 1045-1052. ISSN 0953-8984.

POKLUDA, Jaroslav; Miroslav ČERNÝ; Pavel ŠANDERA a Mojmír ŠOB. Calculations of Theoretical Strength: State of the Art and History. Journal of Computer-Aided Materials Design. 2004, roč. 11, č. 1, s. 1-28. ISSN 0928-1045.

ŠOB, Mojmír; Dominik LEGUT; Martin FRIÁK a Jaroslav FIALA. Magnetism of Ni3Al and Fe3Al under extreme pressure and shape deformation: An ab initio study. Journal of Magnetism and Magnetic Materials. 2004, roč. 272-276, č. 1, s. e205-e206, 2 s. ISSN 0304-8853.

HOLÍK, Miroslav a 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., 2004, roč. 69, č. 8, s. 1566-1576. ISSN 0010-0765.

TOUŠEK, Jaromír; Radek MAREK a 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, 2002, s. 124. ISBN 80-210-2918-8.

VŘEŠŤÁL, Jan; Jana HOUSEROVÁ a Mojmír ŠOB. Ab initio calculations of stability of phases and construction of phase diagrams. In Proceedings of VIII.Seminar Diffusion and Thermodynamics of Materials. 1. vyd. Brno: Masaryk University Brno, 2002, s. 107-110. ISBN 80-210-2934-X.

VŘEŠŤÁL, Jan; Jana HOUSEROVÁ a Mojmír ŠOB. First principles calculations of lattice stabilities of complex structures. In Proceedings of 34.International October Conference on Mining and Metallurgy. 1. vyd. Bor, Yugoslavia: University of Belgrade, Technical Faculty Bor, Yugoslavia, 2002, s. 564-569. ISBN 86-80987-17-4.

HAVRÁNKOVÁ, Jitka; Jan VŘEŠŤÁL; Ligen WANG a Mojmír ŠOB. Ab initio analysis of energetics of sigma-phase formation in Cr-based systems. Physical Review B. USA: The American Physical Society, 2001, roč. 63, č. 17, s. 174104-1, 5 s. ISSN 0163-1829.

ČERNÝ, Miroslav; Jan ŠANDERA; Jaroslav POKLUDA; Martin FRIÁK a 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., 2001, s. 146-150. MSMF Proceedings. ISBN 80-214-1892-3.

FRIÁK, Martin; Mojmír ŠOB; Jana HOUSEROVÁ a Jan VŘEŠŤÁL. Modelling the Sigma-phase Based on Equilibrium Volume First-Principles Calculations Results. In CALPHAD XXX. York, 2001, s. 13.

CZERNEK, Jiří a Vladimír SKLENÁŘ. Ab initio výpočty chemických posunů v biomolekulách. Chemické listy. Praha: Česká společnost chemická, 2000, roč. 94, č. 2, s. 90-96. ISSN 0009-2770.

CZERNEK, Jiří; Radovan FIALA a 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, 2000, roč. 145, č. 1, s. 142-287. ISSN 1090-7807.

ŠOB, Mojmír; Martin FRIÁK; L.G. WANG a 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, 1999, s. 855-858. vol. 12. ISBN 4-88903-401-3.

ŠOB, Mojmír; Martin FRIÁK; L.G. WANG a 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, 1999, s. 523-527. vol. 538. ISBN 1-55899-444-0.