665 citations
- Palacký University OlomoucCZ38 papers
- Czech Academy of SciencesCZ19 papers
- FZU ‒ Institute of Physics of the Academy of Sciences of the Czech RepublicCZ16 papers
- Charles UniversityCZ9 papers
- Friedrich-Alexander-Universität Erlangen-NürnbergDE6 papers
- Czech Academy of Sciences, Institute of BiophysicsCZ5 papers
- Scuola Internazionale Superiore di Studi AvanzatiIT5 papers
- University of WarsawPL5 papers
- Czech Academy of Sciences, Institute of Organic Chemistry and BiochemistryCZ4 papers
- King Abdulaziz UniversitySA4 papers
- VSB - Technical University of OstravaCZ4 papers
- Centre National de la Recherche ScientifiqueFR3 papers
6 papers · 1 filter
Challenges in the Theoretical Description of Nanoparticle Reactivity: Nano Zero-Valent Iron
František Karlický, Michal Otyepka
The reactivity of iron atoms, clusters and nanoparticles (nZVI) is of increasing interest owing to their important practical applications, ranging from the steel industry to water…
The Work Functions of Au/Mg Decorated Au(100), Mg(001), and AuMg Alloy Surfaces: A Theoretical Study
Matúš Dubecký, František Dubecký
A plane-wave density functional theory is used to predict the work functions of Au/Mg decorated Au(100), Mg(001), and stochiometric AuMg alloy surfaces. We find, that irrespective…
Band Gaps and Optical Spectra from Single- and Double-Layer Fluorographene to Graphite Fluoride: Many-Body Effects and Excitonic States
František Karlický, Michal Otyepka
We compare first-principle band gaps and optical absorption spectra of single- and double-layer fluorographene with bulk graphite fluoride. The electronic properties are calculated…
Space weathering simulations through controlled growth of iron nanoparticles on olivine
T. Kohout, J. Čuda, J. Filip +9
Airless planetary bodies are directly exposed to space weathering. The main spectral effects of space weathering are darkening, reduction in intensity of silicate mineral absorptio…
Density, porosity, mineralogy, and internal structure of cosmic dust and alteration of its properties during high velocity atmospheric entry
T. Kohout, A. Kallonen, J. -P. Suuronen +6
X-ray microtomography (XMT), X-ray diffraction (XRD) and magnetic hysteresis measurements were used to determine micrometeorite internal structure, mineralogy, crystallography, and…
Quantum Monte Carlo for Noncovalent Interactions: An Efficient Protocol Attaining Benchmark Accuracy
Matúš Dubecký, René Derian, Petr Jurečka +3
Reliable theoretical predictions of noncovalent interaction energies, which are important e.g. in drug-design and hydrogen-storage applications, belong to longstanding challenges o…