164 citations · 647 across the 10 of their papers we have counts for
Showing physics.chem-phShow all
2 papers · 1 filter
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…
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…