653 citations · 761 across the 5 of their papers we have counts for
4 papers · 1 filter
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…
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…