Editorial for the Special Issue on Computational Quantum Physics and Chemistry of Nanomaterials

por Šob, Mojmír
Publicado 2020

Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies

por Friák, Martin, Holec, David, Šob, Mojmír
Publicado 2018

A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe(3)Al

por Friák, Martin, Všianská, Monika, Šob, Mojmír
Publicado 2019

The Effect of Hydrogen on the Stress-Strain Response in Fe(3)Al: An ab initio Molecular-Dynamics Study

por Šesták, Petr, Friák, Martin, Šob, Mojmír
Publicado 2021

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

por Friák, Martin, Kroupa, Pavel, Holec, David, Šob, Mojmír
Publicado 2018

Quantum-Mechanical Assessment of the Energetics of Silver Decahedron Nanoparticles

por Polsterová, Svatava, Friák, Martin, Všianská, Monika, Šob, Mojmír
Publicado 2020

The Effect of Vacancies on Grain Boundary Segregation in Ferromagnetic fcc Ni

por Mazalová, Martina, Všianská, Monika, Pavlů, Jana, Šob, Mojmír
Publicado 2020

Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe(3)Al

por Friák, Martin, Černý, Miroslav, Všianská, Monika, Šob, Mojmír
Publicado 2020

Electronic structure of disordered alloys, surfaces and interfaces

por Turek, Ilja, Drchal, Václav, Kudrnovský, Josef, Šob, Mojmír, Weinberger, Peter
Publicado 1997

Tensorial elastic properties and stability of interface states associated with Σ5(210) grain boundaries in Ni(3)(Al,Si)

por Friák, Martin, Všianská, Monika, Holec, David, Zelený, Martin, Šob, Mojmír
Publicado 2017

An Ab Initio Study of Thermodynamic and Mechanical Stability of Heusler-Based Fe(2)AlCo Polymorphs

por Friák, Martin, Oweisová, Sabina, Pavlů, Jana, Holec, David, Šob, Mojmír
Publicado 2018

Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study

por Šesták, Petr, Friák, Martin, Holec, David, Všianská, Monika, Šob, Mojmír
Publicado 2018

An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Σ5(210) Grain Boundaries in Ni(3)Si

por Friák, Martin, Zelený, Martin, Všianská, Monika, Holec, David, Šob, Mojmír
Publicado 2018

An Ab Initio Study of Vacancies in Disordered Magnetic Systems: A Case Study of Fe-Rich Fe-Al Phases

por Miháliková, Ivana, Friák, Martin, Koutná, Nikola, Holec, David, Šob, Mojmír
Publicado 2019

An Ab Initio Study of Magnetism in Disordered Fe-Al Alloys with Thermal Antiphase Boundaries

por Friák, Martin, Golian, Miroslav, Holec, David, Koutná, Nikola, Šob, Mojmír
Publicado 2019

Impact of Nano-Scale Distribution of Atoms on Electronic and Magnetic Properties of Phases in Fe-Al Nanocomposites: An Ab Initio Study

por Miháliková, Ivana, Friák, Martin, Jirásková, Yvonna, Holec, David, Koutná, Nikola, Šob, Mojmír
Publicado 2018

The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry

por Miháliková, Ivana, Pivoluska, Matej, Plesch, Martin, Friák, Martin, Nagaj, Daniel, Šob, Mojmír
Publicado 2022

Best-Practice Aspects of Quantum-Computer Calculations: A Case Study of the Hydrogen Molecule

por Miháliková, Ivana, Friák, Martin, Pivoluska, Matej, Plesch, Martin, Saip, Martin, Šob, Mojmír
Publicado 2022

Phase Stability of Iron Nitride Fe(4)N at High Pressure—Pressure-Dependent Evolution of Phase Equilibria in the Fe–N System

por Wetzel, Marius Holger, Rabending, Tina Trixy, Friák, Martin, Všianská, Monika, Šob, Mojmír, Leineweber, Andreas
Publicado 2021

Origin of the Low Magnetic Moment in Fe(2)AlTi: An Ab Initio Study

por Friák, Martin, Slávik, Anton, Miháliková, Ivana, Holec, David, Všianská, Monika, Šob, Mojmír, Palm, Martin, Neugebauer, Jörg
Publicado 2018