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
8 papers · 1 filter
Selective Activation of Aromatic C-H Bonds Catalyzed by Single Gold Atoms at Room Temperature
Benjamin Lowe, Jack Hellerstedt, Adam Matěj +5
Selective activation and controlled functionalization of C-H bonds in organic molecules is one of the most desirable processes in synthetic chemistry. Despite progress in heterogen…
Automatic learning of hydrogen-bond fixes in an AMBER RNA force field
Thorben Fröhlking, Vojtěch Mlýnský, Michal Janeček +5
The capability of current force fields to reproduce RNA structural dynamics is limited. Several methods have been developed to take advantage of experimental data in order to enfor…
Influence of Ti Defect-type on Heterogeneous Photocatalytic H Evolution Activity of TiO
Shiva Mohajernia, Pavlina Andryskova, Giorgio Zoppellaro +4
Reduced titanium dioxide has recently attracted large attention, particularly for its unique co-catalyst-free H heterogeneous photocatalytic application. The enhanced photocata…
Ground State of the Fe(II)-porphyrin Model System Corresponds to the Quintet State: A DFT and DMRG-based Tailored CC Study
Andrej Antalík, Dana Nachtigallová, Rabindranath Lo +6
Fe(II)-porphyrins (FeP) play an important role in many reactions relevant to material science and biological processes, due to their closely lying spin states. However, this small…
Statistical Analysis of -Holes: A Novel Complementary View on Halogen Bonding
Michal H. Kolář, Paolo Carloni, Pavel Hobza
To contribute to the understanding of noncovalent binding of halogenated molecules with a biological activity, electrostatic potential (ESP) maps of more than 2,500 compounds were…
Computer Modeling of Halogen Bonds and Other -Hole Interactions
Michal H. Kolář, Pavel Hobza
In the field of noncovalent interactions a new paradigm has recently become popular. It stems from the analysis of molecular electrostatic potentials and introduces a label, which…