prof. RNDr. Mojmír Šob, DrSc.

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Miháliková I., Pivoluska M., Plesch M., Friák M., Nagaj D., Šob M.: The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry. Nanomaterials 12 (2022) 243

Friák M., Zelený M., Mazalová M., Miháliková I., Turek I., Kastil J., Kamarad J., Míšek M., Arnold Z., Schneeweiss O., Šob M.: The impact of disorder on the 4O-martensite of Ni-Mn-Sn Heusler alloy. Intermetallics 151 (2022) 107708

Friák M., Černý M., Šob M.: Temperature-dependent impact of antiphase boundaries on properties of Fe3Al. Intermetallics 151 (2022) 107746

Friák M., Mazalová M., Turek I., Schneeweiss O., Kastil J., Kamarad J., Šob M.: Pressure-Induced Increase of the Total Magnetic Moment in Ferrimagnetic Ni1.9375Mn1.5625Sn0.5 Martensite: A Quantum-Mechanical Study. Mater. Trans. 63 (2022) 430-435

Friák M., Masničák N., Schneeweiss O., Roupcová P., Michalcová A., Msallamová Š., Šob M.: Multi-methodological study of temperature trends in Mössbauer effect in Sn. Comp. Mater. Sci. 215 (2022) 111780

Miroshkina O., Eggert B., Lill J., Beckmann B., Koch D., Hu M., Lojewski T., Rauls S., Schaubel F., Taubel A., Šob M., Ollefs K., Gutfleisch O., Wende H., Gruner M., Friák M.: Impact of magnetic and antisite disorder on the vibrational densities of states in Ni2MnSn Heusler alloys. Phys. Rev. B 106 (2022) 214302

Miháliková I., Friák M., Pivoluska M., Plesch M., Saip M., Šob M.: Best-Practice Aspects of Quantum-Computer Calculations: A Case Study of the Hydrogen Molecule. Molecules 27 (2022) 597

Abdoshahi N., Dehghani M., Ruban A., Friák M., Šob M., Spitaler J., Holec D.: On the energetics of the cubic-to-hexagonal transformations in TiAl+Mo alloys. Acta Mater. 240 (2022) 118268

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Friák M., Mazalová M., Turek I., Zemanová A., Kastil J., Kamarad J., Míšek M., Arnold Z., Schneeweiss O., Všianská M., Zelený M., Kroupa A., Pavlů J., Šob M.: An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni2MnSn. Materials 14 (2021) 523

Friák M., Černý M., Šob M.: The Impact of Vibrational Entropy on the Segregation of Cu to Antiphase Boundaries in Fe3Al. Magnetochemistry 7 (2021) 108

Friák M., Gracias J., Pavlů J., Šob M.: A quantum-mechanical study of antiphase boundaries in ferromagnetic B2-phase Fe2CoAl alloy. Magnetochemistry 7 (2021) 137

Šesták P., Friák M., Šob M.: The Effect of Hydrogen on the Stress-Strain Response in Fe3Al: An ab initio Molecular-Dynamics Study. Materials 14 (2021) 4155

Lejček P., Hofmann S., Všianská M., Šob M.: Entropy matters in grain boundary segregation. Acta Mater. 206 (2021) 116597

Wetzel M., Rabending T., Friák M., Všianská M., Šob M., Leineweber A.: Phase Stability of Iron Nitride Fe4N at High Pressure - Pressure-Dependent Evolution of Phase Equilibria in the Fe-N System. Materials 14 (2021) 3963

Polsterová S., Všianská M., Friák M., Pizúrová N., Sokovnin S., Šob M.: AB INITIO STUDY OF SILVER NANOPARTICLES, GRAIN BOUNDARIES AND THEIR QUADRUPLE JUNCTIONS. NANOCON 2021 Conference Proceedings 2021 (2021) 344-350

Friák M., Pavlů J., Šob M.: Impact of Disorder on Properties of Vacancies: A Case Study of B2 and A2 Polymorphs of Non-Stoichiometric Fe2CoAl. Crystals 11 (2021) 1207

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Mazalová M., Všianská M., Pavlů J., Šob M.: The Effect of Vacancies on Grain Boundary Segregation in Ferromagnetic fcc Ni. Nanomaterials 10 (2020) 691

Friák M., Golian M., Holec D., Koutná N., Šob M.: An ab initio study of magnetism in disordered Fe-Al alloys with thermal antiphase boundaries. Nanomaterials 10 (2020) 44

Šob M.: Editorial for the Special Issue on Computational Quantum Physics and Chemistry of Nanomaterials. Nanomaterials 10 (2020) 2395

Abdoshahi N., Spoerk-Erdely P., Friák M., Mayer S., Šob M., Holec D.: Ab initio study of chemical disorder as an effective stabilizing mechanism of bcc-based TiAl(+Mo). Phys. Rev. Mater. 4 (2020) 103604

Polsterová S., Friák M., Všianská M., Šob M.: Quantum-Mechanical Assessment of the Energetics of Silver Decahedron Nanoparticles. Nanomaterials 10 (2020) 767

Friák M., Černý M., Všianská M., Šob M.: Impact of antiphase boundaries on structural, magnetic and vibrational properties of Fe3Al. Materials 13 (2020) 4884

Koutná N., Hahn R., Zálešák J., Friák M., Bartosik M., Keckes J., Šob M., Mayrhofer P., Holec D.: Point-defect engineering of MoN/TaN superlattice films: A first-principles and experimental study. Mater. & Design 186 (2020) 108211

Friák M., Lago D., Koutná N., Holec D., Rebok T., Šob M.: Multi-phase ELAStic Aggregates (MELASA) software tool for modeling anisotropic elastic properties of lamellar composites. Computer Physics Communications 247 (2020) 106863

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Koutná N., Řehák P., Chen Z., Bartosik M., Fallmann M., Černý M., Zhang Z., Friák M., Šob M., Mayrhofer P., Holec D.: Correlating structural and mechanical properties of AlN/TiN superlattice films. Scr. Mater. 165 (2019) 159-163

Káňa T., Zouhar M., Černý M., Šob M.: Ab initio study of the theoretical strength and magnetism of the Fe-Pd, Fe-Pt and Fe-Cu nanocomposites. J. Magn. Magn. Mater. 469 (2019) 100-107

Kroupa A., Pavlů J., Šob M.: Professor Jan Vřešťál and His Contributions Towards the Implementing of Ab Initio Data into the CALPHAD Method and Extension of the Phase Diagram Calculations Down to 0 K. J. Phase Equil. Diffus. 40 (2019) 3-9

Černý M., Šesták P., Řehák P., Všianská M., Šob M.: Atomistic approaches to cleavage of interfaces. Model. Simul. Mater. Sci. Eng. 27 (2019) 035007

Kamarad J., Friák M., Kastil J., Schneeweiss O., Šob M., Dlouhý A.: Effect of high pressure on magnetic properties of CrMnFeCoNi high entropy alloy. J. Magn. Magn. Mater. 487 (2019) 165333

Meng F., Všianská M., Friák M., Šob M.: Surface-induced magnetism in intermetallics: Ni3Ge compound as a case study. J. Magn. Magn. Mater. 474 (2019) 273-281

Friák M., Všianská M., Šob M.: A quantum-mechanical study of clean and Cr-segregated antiphase boundaries in Fe3Al. Materials 12 (2019) 3954

Meng F., Zhen Y., Všianská M., Friák M., Šob M.: Theoretical investigations on structural, elastic, thermodynamic and electronic properties of Al3Ti and Al3V compounds in L12 structure under high pressure. Mat. Res. Express 6 (2019) 056536

Miháliková I., Friák M., Koutná N., Holec D., Šob M.: An Ab Initio Study of Vacancies in Disordered Magnetic Systems: A Case Study of Fe-Rich Fe-Al Phases. Materials 12 (2019) 1430

Kroupa A., Vykoukal V., Káňa T., Zemanová A., Pinkas J., Šob M.: The theoretical and experimental study of the Sb-Sn nano-alloys. CALPHAD 64 (2019) 90-96

Friák M., Buršíková V., Pizúrová N., Pavlů J., Jirásková Y., Homola V., Miháliková I., Slávik A., Holec D., Všianská M., Koutná N., Fikar J., Janičkovič D., Šob M., Neugebauer J.: Elasticity of Phases in Fe-Al-Ti Superalloys: Impact of Atomic Order and Anti-Phase Boundaries. Crystals 9 (2019) 299

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Buršíková V., Homola V., Jirásková Y., Pizúrová N., Miháliková I., Friák M., Koutná N., Slávik A., Holec D., Šob M.: Study of Local Mechanical Properties of Fe78Al22 Alloy. Key Eng. Mater. 784 (2018) 27-32

Miháliková I., Friák M., Jirásková Y., Holec D., Koutná N., Šob M.: Impact of Nano-Scale Distribution of Atoms on Electronic and Magnetic Properties of Phases in Fe-Al Nanocomposites: An Ab Initio Study. Nanomaterials 8 (2018) 1059

Paidar V., Šob M., Vítek V.: Dislocation dissociations in C11b MoSi2 and their impact on its plastic deformation. Intermetallics 97 (2018) 34-41

Šesták P., Friák M., Holec D., Všianská M., Šob M.: Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study. Nanomaterials 8 (2018) 873

Koutná N., Holec D., Friák M., Mayrhofer P., Šob M.: Stability and elasticity of metastable solid solutions and superlattices in the MoN-TaN system: First-principles calculations. Mater. & Design 144 (2018) 310-322

Friák M., Holec D., Šob M.: Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies. Nanomaterials 8 (2018) 1057

Friák M., Oweisová S., Pavlů J., Holec D., Šob M.: An ab initio study of thermodynamic and mechanical stability of Heusler-based Fe2AlCo polymorphs. Materials 11 (2018) 1543

Friák M., Zelený M., Všianská M., Holec D., Šob M.: An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Sigma5(210) Grain Boundaries in Ni3Si. Materials 11 (2018) 2263

Friák M., Kroupa P., Holec D., Šob M.: An Ab Initio Study of Pressure-Induced Reversal of Elastically Stiff and Soft Directions in YN and ScN and Its Effect in Nanocomposites Containing These Nitrides. Nanomaterials 8 (2018) 1049

Friák M., Holec D., Šob M.: An ab initio study of mechanical and dynamical stability of MoSi2. J. Alloys Comp. 746 (2018) 720-728

Friák M., Slávik A., Miháliková I., Holec D., Všianská M., Šob M., Palm M., Neugebauer J.: Origin of the low magnetic moment in Fe2AlTi: An ab initio study. Materials 11 (2018) 1732

Lejček P., Všianská M., Šob M.: Recent trends and open questions in grain boundary segregation (INVITED FEATURE PAPER). J. Mater. Res. 33 (2018) 2647-2660

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Lejček P., Šob M., Paidar V.: Interfacial segregation and grain boundary embrittlement: An overview and critical assessment of experimental data and calculated results. Prog. Mater. Sci. 87 (2017) 83-139

Friák M., Všianská M., Holec D., Šob M.: Quantum-mechanical study of tensorial elastic and high-temperature thermodynamic properties of grain boundary states in superalloy-phase Ni3Al. IOP Conf. Ser.: Mater. Sci. Eng. 219 (2017) 012019

Schneeweiss O., Friák M., Dudová M., Holec D., Šob M., Kriegner D., Holý V., Beran P., George E., Neugebauer J., Dlouhý A.: Magnetic properties of the CrMnFeCoNi high-entropy alloy. Phys. Rev. B 96 (2017) 014437

Všianská M., Vémolová H., Šob M.: Segregation of sp-impurities at grain boundaries and surfaces: comparison of fcc cobalt and nickel. Model. Simul. Mater. Sci. Eng. 25 (2017) 085004

Friák M., Všianská M., Holec D., Zelený M., Šob M.: Tensorial elastic properties and stability of interface states associated with Sigma5(210) grain boundaries in Ni3(Al,Si). Sci. Technol. Adv. Mater. 18 (2017) 273-282

Vřešťál J., Pavlů J., Wdowik U., Šob M.: Modelling of phase equilibria in the Hf-V system below room temperature. J. Mining Metall. B 53 (2017) 239-247

Holec D., Zhou L., Riedl H., Koller C., Mayrhofer P., Friák M., Šob M., Koermann F., Neugebauer J., Music D.: Atomistic modeling-based design of novel materials. Adv. Eng. Mater. 19 (2017) 1600688

Lejček P., Šob M., Paidar V.: Segregace příměsí na hranicích zrn a mezikrystalová křehkost - významná česká stopa ve fyzice materiálů. Čs. čas. fyz. 67 (2017) 203-211

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Zouhar M., Šob M.: Ab initio study of deformed As, Sb, and Bi with an application to thin films. Phys. Rev. B 94 (2016) 184110

Pavlů J., Vřešťál J., Šob M.: Ab initio study of energetics and magnetism of sigma phase in Co-Mo and Fe-Mo systems. Model. Simul. Mater. Sci. Eng. 24 (2016) 025006

Káňa T., Hüger E., Legut D., Čák M., Šob M.: Magnetism and deformation of epitaxial Pd and Rh thin films. Phys. Rev. B 93 (2016) 134422

Černý M., Šesták P., Řehák P., Všianská M., Šob M.: Ab initio tensile tests of grain boundaries in the fcc crystals of Ni and Co with segregated sp-impurities. Mater. Sci. Eng. A 669 (2016) 218-225

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Kroupa A., Káňa T., Buršík J., Zemanová A., Šob M.: Modelling of phase diagrams of nanoalloys with complex metallic phases: Application to Ni-Sn. Phys. Chem. Chem. Phys. 17 (2015) 28200-28210

Paidar V., Čák M., Šob M., Inui H.: What Types of Stacking Faults and Dislocation Dissociations Can Be Found in Transition-Metal Disilicides. Acta Phys. Pol. A 128 (2015) 589-591

Pokluda J., Černý M., Šob M., Umeno Y.: Ab initio calculations of mechanical properties: Methods and applications. Prog. Mater. Sci. 58 (2015) 43-49

Pavlů J., Řehák P., Vřešťál J., Šob M.: Combined quantum-mechanica land Calphad approach to description of heat capacity o fpure elements below room temperature. CALPHAD 51 (2015) 161-171

Paidar V., Čák M., Šob M., Inui H.: Planar defects and dislocations in transition-metal disilicides. Intermetallics 58 (2015) 43-49

Herz A., Friák M., Rossberg D., Hentschel M., Theska F., Wang D., Holec D., Šob M., Schneeweiss O., Schaaf P.: Facet-controlled phase separation in supersaturated Au-Ni nanoparticles upon shape equilibration. Appl. Phys. Lett. 107 (2015) 073109

Řehák P., Černý M., Šob M.: Mechanical stability of Ni and Ir under hydrostatic and uniaxial loading. Model. Simul. Mater. Sci. Eng. 23 (2015) 055010

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Lejček P., Zheng L., Hofmann S., Šob M.: Applied Thermodynamics: Grain Boundary Segregation. Entropy 16 (2014) 1462-1483

Štrof J., Pavlů J., Wdowik U., Buršík J., Šob M., Vřešťál J.: Laves phases in the V-Zr system below room temperature: Stability analysis using ab initio results and phase diagram. CALPHAD 44 (2014) 62-69

Lejček P., Šob M.: An analysis of segregation-induced changes in grain boundary cohesion in bcc iron. J. Mater. Sci. 49 (2014) 2477-2482

Zhang L., Šob M., Wu Z., Zhang Y., Lu G.: Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms. J. Phys.: Condens. Matter 26 (2014) 086002

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Lejček P., Šob M., Paidar V., Vítek V.: Why calculated energies of grain boundary segregation are unreliable when segregant solubility is low. Scr. Mater. 68 (2013) 547-550

Hemzalová P., Friák M., Šob M., Ma D., Udyansky A., Raabe D., Neugebauer J.: Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes. Phys. Rev. B 88 (2013) 174103

Černý M., Šesták P., Pokluda J., Šob M.: Shear instabilities in perfect bcc crystals during simulated tensile tests. Phys. Rev. B 87 (2013) 014117

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Pavlů J., Šob M.: Ab Initio Study of C14 Laves PhasesS in Fe-based Systems. J. Mining Metall. B 48 (2012) 395-401

Káňa T., Šob M.: Mechanical and magnetic properties of Mn-Pt compounds and nanocomposites. Phys. Rev. B 85 (2012) 214438

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Všianská M., Šob M.: The effect of segregated sp-impurities on grain-boundary and surface structure, magnetism and embrittlement in nickel. Prog. Mater. Sci. 56 (2011) 817-840

Káňa T., Šob M., Vítek V.: Ab initio study of phase transformations in transition-metal disilicides. Intermetallics 19 (2011) 919-926

Friák M., Hickel T., Körmann F., Udyansky A., Dick A., Pezold J., Ma D., Kim O., Counts W., Šob M., Gebhardt T., Music D., Schneider J., Raabe D., Neugebauer J.: Determining the elasticity of materials employing quantum-mechanical approaches: From the electronic ground state to the limits of materials stability. Steel Res. Int. 82 (2011) 88-100

Všianská M., Šob M.: Magnetically dead layers at sp-impurity-decorated grain boundaries and surfaces in nickel. Phys. Rev. B 84 (2011) 014418

Káňa T., Šob M., Vítek V.: Transformation paths in transition-metal disilicides. Key Eng. Mater. 465 (2011) 61-64

Zelený M., Friák M., Šob M.: Ab initio study of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path. Phys. Rev. B 83 (2011) 184424