The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

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

The remarkable properties of graphene and graphene oxide (GO) make it as an ideal
candidate for high performance cement-based composites. This paper firstly investigated the …

Water confined at the nanoscale has been the focus of numerous experimental and
theoretical investigations in recent years, yet there is no consensus on such basic properties …

The transport of water molecules and ions in the nanopores of calcium aluminosilicate
hydrate (CASH) influences the durability and sustainability of environmentally friendly …

Interest in microporous materials has risen in recent years, as they offer a confined
environment that is optimal to enhance chemical reactions. Calcium silicate hydrate (CSH) …

To explore the surface wettability, the contact angle was usually experimentally measured
by sessile drop method, which is very sensible to the experimental conditions. Molecular …

We present the structural and dynamic nature of water ultraconfined in the quasi-two-
dimensional nanopores of the highly disordered calcium− silicate− hydrate (CSH), the major …