This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …

Interatomic potentials approximate the potential energy of atoms as a function of their
coordinates. Their main application is the effective simulation of many-atom systems. Here …

In this review article, we analyze recent progress in the application of liquid crystal-assisted
advanced functional materials for sensing biological and chemical analytes. Multiple …

Interfacial electrostatic potential gradients arise from nonuniform charge distributions
encountered crossing the interface. The charges involved can include the molecular …

Key to progress in molecular simulation is the development of advanced models that go
beyond the limitations of traditional force fields that employ a fixed, point charge‐based …

Variational quantum algorithms (VQAs) are increasingly being applied in simulations of
strongly bound (covalently bonded) systems using full molecular orbital basis …

Liquid water exhibits unconventional behaviour across its wide range of stability–from its
unusually high liquid-vapour critical point down to its melting point and below where it …

Atoms and molecules adapt to their environment through a rich hierarchy of electronic
responses. These include dipolar many-body polarization contributions arising in the …

Despite its ubiquity, many-body dispersion remains poorly understood. Here we investigate
the distribution of entanglement in quantum Drude oscillator assemblies, minimal models for …

Many-body electronic responses such as dispersion and polarization (at and beyond dipole
order) present fundamental challenges in the simulation of materials at the molecular scale …