The effects of perfluorinated and semiperfluorinated hydrocarbon units on the self-assembly
of rod-like, disc-like, polycatenar, taper-and star-shaped, dendritic, and bent-core liquid …

We have recently introduced [J. Chem. Phys. 122, 154104 (2005)] a simple parameter-free
model of the dispersion interaction based on the instantaneous in space, dipole moment of …

We have previously demonstrated that the dipole moment of the exchange hole can be used
to derive intermolecular C 6 dispersion coefficients [J. Chem. Phys. 122, 154104 (2005)] …

In 1, 1, 1, 3, 3, 3-hexafluoro-2-propanol (HFIP) as solvent, the epoxidation of olefins by
hydrogen peroxide is accelerated up to ca. 100 000-fold (relative to that in 1, 4-dioxane as …

In the present contribution, we investigated catalytically active mixtures of 1, 1, 1, 3, 3, 3-
hexafluoro-2-propanol (HFIP) and aqueous H2O2 by molecular dynamics simulations. It is …

We have tested the ability of the OPLS–AA models (optimized potentials for liquid
simulations) of alkanes and perfluoroalkanes recently developed by Jorgensen and co …

The interactions within two models for graphene, coronene and hexabenzocoronene (HBC),
and (H3C (CH2) 5) 6-HBC, a synthesizable model for asphaltenes, were studied using …

Accurate modeling of complex systems relies on a correct description of van der Waals
interactions. To understand their performance, we have examined six density functionals …

The chapter introduces and defines the term star-shaped mesogens as a highly symmetric
subgroup of multipodes. Hekates, the three arm stars, are in the focus of the other sections …

Perfluoroalkanes are considered generally to have weak inter-and intramolecular forces
compared to alkanes, explaining their relatively low boiling points, low surface tensions, and …