Výpis publikací

LEGUT, Dominik, Martin FRIÁK a Mojmír ŠOB. Phase stability, elasticity, and theoretical strength of polonium from first principles. Online. Physical Review B. USA: The American Physical Society, 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. Online. Solid State Phenomena. Switzerland: Trans Tech Publications, 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. Online. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 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. Online. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 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. Online. In European Congress on Advanced Materials and Processes - EUROMAT 2007. Frankfurt am Main (Germany): Deutsche Gesellschaft für Materialkunde. 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. Online. Chemistry- A European Journal. 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. Online. Materials Science and Engineering A. Elsevier Science, 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. Online. In VIII International Workshop of APDTC. Bucharest (Romania): Romanian Academy. s. 3-3

VŘEŠŤÁL, Jan, Jana PAVLŮ a Mojmír ŠOB. Multiscale modeling of Laves phases in chromium alloys. Online. In European Congress on Advanced Materials and Processes - EUROMAT 2007. Frankfurt am Main (Germany): Deutsche Gesellschaft für Materialkunde. s. 55-55

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

LEGUT, Dominik, Martin FRIÁK a Mojmír ŠOB. Why is polonium simple cubic and so highly anisotropic?. Online. Physical Review Letters. USA: The Americal Physical Society, 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. Online. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 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. Online. Rapid Communications in Mass Spectrometry. Wiley InterScience, 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. Online. J. Phys. Condens. Matter. IOP Publishing Ltd, 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. Online. Journal of Computer-Aided Materials Design. 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. Online. Journal of Magnetism and Magnetic Materials. 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. Online. Collection of Czechoslovak Chemical Communications. Prague: Inst. Org. Chem. Bioch. Czech Acad. Sci., 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. Online. In International Chemometric Conference CHEMOMETRIC VI. Brno: Masatyk University. 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. Online. In Proceedings of VIII.Seminar Diffusion and Thermodynamics of Materials. 1. vyd. Brno: Masaryk University Brno. s. 107-110. ISBN 80-210-2934-X

VŘEŠŤÁL, Jan, Jana HOUSEROVÁ a Mojmír ŠOB. First principles calculations of lattice stabilities of complex structures. Online. In Proceedings of 34.International October Conference on Mining and Metallurgy. 1. vyd. Bor, Yugoslavia: University of Belgrade, Technical Faculty Bor, Yugoslavia. 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. Online. Physical Review B. USA: The American Physical Society, 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. Online. In Materials structure and micromechanics of fracture Proceedings MSMF-3. VUTIM, VUT Brno: Šandera P. 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. Online. In CALPHAD XXX. York. s. 13

CZERNEK, Jiří a Vladimír SKLENÁŘ. Ab initio výpočty chemických posunů v biomolekulách. Online. Chemické listy. Praha: Česká společnost chemická, 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. Online. Journal of Magnetic Resonance. San Diego: Academic Press, 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. Online. In Proceedings of International Conference On Solid-Solid Phase Transformation '99. Sendai (Japan): M. Koiwa, T. Otsuka, T. Miyazaki. 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. Online. In MRS Symposium Proceedings. Pittsburgh (USA): V.V. Bulatov, T. Diaz de Rubia, R. Phillips, E. Kaxiras, N. Ghoniem. s. 523-527. vol. 538. ISBN 1-55899-444-0