Publication Records

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, 2010, vol. 81, No 21, p. "nestrankovano", 19 pp. ISSN 1098-0121. Available from: https://dx.doi.org/10.1103/PhysRevB.81.214118.

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, 2009, vol. 150, No 1, p. 1-28. ISSN 1012-0394. Available from: https://dx.doi.org/10.4028/www.scientific.net/SSP.150.1.

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, 2009, vol. 33, No 1, p. 179-186. ISSN 0364-5916.

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, 2009, vol. 33, No 2, p. 382; 387, 6 pp. ISSN 0364-5916.

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, 2007, p. 93-93.

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. 2007, vol. 13, No 32, p. 9022-9027. ISSN 0947-6539.

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, 2007, vol. 462, 1-2, p. 153-158. ISSN 0921-5093.

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, 2007, p. 3-3.

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, 2007, p. 55-55.

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

LEGUT, Dominik, Martin FRIÁK and Mojmír ŠOB. Why is polonium simple cubic and so highly anisotropic? Physical Review Letters. USA: The Americal Physical Society, 2007, vol. 99, No 1, p. 016402-1; 016402-4, 4 pp. ISSN 0031-9007.

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, 2006, vol. 30, No 1, p. 14-17. ISSN 0364-5916.

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, 2005, vol. 19, No 22, p. 3405 - 3410. ISSN 0951-4198.

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, 2004, vol. 16, No 7, p. 1045-1052. ISSN 0953-8984.

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. 2004, vol. 11, No 1, p. 1-28. ISSN 0928-1045.

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. 2004, 272-276, No 1, p. e205-e206, 2 pp. ISSN 0304-8853.

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., 2004, vol. 69, No 8, p. 1566-1576. ISSN 0010-0765.

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, 2002, p. 124. ISBN 80-210-2918-8.

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, 2002, p. 107-110. ISBN 80-210-2934-X.

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, 2002, p. 564-569. ISBN 86-80987-17-4.

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, 2001, vol. 63, No 17, p. 174104-1, 5 pp. ISSN 0163-1829.

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., 2001, p. 146-150. MSMF Proceedings. ISBN 80-214-1892-3.

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, 2001, p. 13.

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, 2000, vol. 94, No 2, p. 90-96. ISSN 0009-2770.

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, 2000, vol. 145, No 1, p. 142-287. ISSN 1090-7807.

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, 1999, p. 855-858. vol. 12. ISBN 4-88903-401-3.

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, 1999, p. 523-527. vol. 538. ISBN 1-55899-444-0.