Knowledge and foundational understanding of phenomena associated with the behavior of
materials at the nanoscale is one of the key scientific challenges toward a sustainable …

As a much-enriched supplement to the previous review paper entitled the “Effective work
functions for ionic and electronic emissions from mono-and polycrystalline surfaces”[Prog …

QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …

Manipulating the built-in electric field (BEF) is a crucial challenge in the development of
efficient photocatalysts, especially for S-scheme heterojunction. Herein, a precisely …

The separation and transfer of charge carriers, adsorption of CO 2 molecules, and
desorption of product molecules are crucial factors that affect the CO 2 photoreduction …

MXenes are a set of two-dimensional transition metal carbides and nitrides that offer many
potential applications in energy storage and electronic devices. As an important parameter …

The development of efficient and highly durable materials for renewable energy conversion
devices is crucial to the future of clean energy demand. Herein, cage‐like quasihexagonal …

The structure of citrate adlayers on gold nanoparticles (AuNPs) was investigated. Infrared
(IR) and X-ray photoelectron spectroscopy (XPS) analyses indicate citrate anions are …

Recent advances in computational materials science present novel opportunities for
structure discovery and optimization, including uncovering of unsuspected compounds and …

We present an efficient implementation of a surface Green's-function method for atomistic
modeling of surfaces within the framework of density functional theory using a …