Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …

Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …

At the atomic-cluster scale, pure boron is markedly similar to carbon, forming simple planar
molecules and cage-like fullerenes. Theoretical studies predict that two-dimensional (2D) …

Using systematic evolutionary structure searching we propose a new carbon allotrope,
phagraphene [fæ'græfi: n], standing for p enta-h exa-hept a-graphene, because the structure …

It has been widely accepted that planar boron structures, composed of triangular and
hexagonal motifs are the most stable two-dimensional (2D) phases and likely precursors for …

Mn+ 1AXn phases are a large family of compounds that have been limited, so far, to
carbides and nitrides. Here we report the prediction of a compound, Ti2InB2, a stable boron …

Conventional MAX phases (M is an early transition metal, A represents a p-block element or
Cd, and X is carbon or nitrogen) have so far been limited to carbides and/or nitrides. In the …

The study of grain boundary phase transitions is an emerging field until recently dominated
by experiments. The major bottleneck in the exploration of this phenomenon with atomistic …

Electrochemical CO2‐to‐CO conversion provides a possible way to address problems
associated with the greenhouse effect; however, develo** low‐cost electrocatalysts to …

We use ab initio evolutionary algorithm and first-principles calculations to investigate
structural, electronic, vibrational, and superconducting properties of two-dimensional (2 D) …