In the last decades, cross-coupling approaches have been widely used to generate
structural diversity efficiently. Among various transition-metals, palladium has remained the …

Ionic liquids are salts that are liquid near ambient conditions. Interest in these unusual
compounds has exploded in the last decade, both at the academic and commercial level …

Phase separation of intrinsically disordered proteins is important for the formation of
membraneless organelles or biomolecular condensates, which play key roles in the …

An all-atom 5 nanosecond molecular dynamics simulation of a water-solvated micelle
containing 60 sodium dodecyl sulfate monomers was performed. Structural properties such …

Liquid–liquid phase separation (LLPS) is widely utilized by the cell to organize and regulate
various biochemical processes. Although the LLPS of proteins is known to occur in a …

We apply a recently developed unsupervised machine learning scheme for local
environments [Reinhart, Comput. Mater. Sci., 2021, 196, 110511] to characterize large …

Major advances have been made at several levels of computer simulation of surfactant
solutions. Atomistic level studies of preassembled surfactant structures have become fairly …

Surfactant molecules self-assemble in aqueous solutions to form various micellar structures
such as spheres, rods, or lamellae. Although phase transitions in surfactant solutions have …

Due to the relatively long time scales inherent to ionic surfactant self-assembly (> μs), an
aggressive computational approach is needed to obtain converged data on micellar …

We present a numerical study on the phase diagram for a simple model of Janus colloids,
including ordered and disordered structures. Using a range of techniques, we generate a set …