Multiscale modelling of soft matter is an emerging field that has made rapid progress in the
past decade. Several methods for systematic coarse-graining of molecular liquids and soft …

Polymeric materials display distinguished characteristics which stem from the interplay of
phenomena at various length and time scales. Further development of polymer systems …

We report on the findings of a blind challenge devoted to determining the frozen-core, full
configuration interaction (FCI) ground-state energy of the benzene molecule in a standard …

Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …

In recent years, it has become increasingly popular to construct coarse-grained models with
non-Markovian dynamics to account for an incomplete separation of time scales. One …

Many physical phenomena and properties of soft matter systems are characterized by an
interplay of interactions and processes that span a wide range of length-and time scales …

Hybrid simulations, in which part of the system is represented at atomic resolution and the
remaining part at a reduced, coarse-grained, level offer a powerful way to combine the …

We introduce a computational framework that is able to describe general many-body coarse-
grained (CG) interactions of molecules and use it to model the free energy surface of …

By eliminating unnecessary degrees of freedom, coarse-grained (CG) models tremendously
facilitate numerical calculations and theoretical analyses of complex phenomena. However …

Hybrid molecular dynamics simulations of atomistic (AA) solutes embedded in coarse-
grained (CG) environment can substantially reduce the computational cost with respect to …