The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …

The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …

The complexity of heterogeneous catalysts means that a priori design of new catalytic
materials is difficult, but the well-defined nature of single-atom–alloy catalysts has made it …

As the nearest-neighbour element to carbon, boron is theoretically predicted to have a
planar two-dimensional form, named borophene, with novel properties, such as Dirac …

The development of catalysts for the hydrogen evolution reaction is pivotal for the hydrogen
economy. Thin iron films covered with monolayer graphene exhibit outstanding catalytic …

Non-volatile resistive switching, also known as memristor effect, where an electric field
switches the resistance states of a two-terminal device, has emerged as an important …

Proteins and lipids decorated with glycans are found throughout biological entities, playing
roles in biological functions and dysfunctions. Current analytical strategies for these glycan …

Creating functional electrical circuits using individual or ensemble molecules, often termed
as “molecular-scale electronics”, not only meets the increasing technical demands of the …

Blue phosphorus, a previously unknown phase of phosphorus, has been recently predicted
by theoretical calculations and shares its layered structure and high stability with black …

The ability to engineer a photoelectrode surface is pivotal for optimizing the properties of any
photoelectrode used for solar fuel production. Altering crystal facets exposed on the surface …