Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …

Ionic liquids as electrolytes for energy storage devices is a promising field. Here, the various
approaches of how ionic liquids can be modelled are discussed along with how the …

Ionic liquids (ILs) are remarkable green solvents, which find applications in many areas of
nano-and biotechnology including extraction and purification of value-added compounds or …

Herein, we employ classical molecular dynamics simulations using the Drude oscillator-
based polarizable force field, quantum chemical calculations, and ONIOM multiscale …

Precise regulation of the peptide self-assembly into ordered nanostructures with intriguing
properties has attracted intense attention. However, predicting peptide assembly at atomic …

The distribution of a molecule's polarizability to individual atomic sites is inevitable to
develop accurate polarizable force fields. We present the direct quantum mechanical …

Abstracts Ionic liquids (ILs)-solid interfacial phenomenon is undoubtedly one of the topic
issues in energy related fields, especially bringing great challenges in the development of …

Recent experiments have shown that the repulsive force between atomically flat, like-
charged surfaces confining room-temperature ionic liquids or concentrated electrolytes …

Ionic liquids (ILs) are versatile solvents for a broad range of biotechnological applications.
Recent experimental and simulation results highlight the potential benefits of dilute ILs in …

We present a new polarizable coarse-grained martini force field for monovalent ions, called
refIon, which is developed mainly for the accurate reproduction of electrostatic properties in …