164 citations · 647 across the 10 of their papers we have counts for
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physics.chem-ph2014★ 15 cited
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…
cond-mat.mtrl-sci2014★ 59 cited
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…
physics.chem-ph2014★ 59 cited
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…