Benzotriazole (BTAH) has been known for more than sixty years to be a very effective
inhibitor of corrosion for copper and its alloys. In spite of numerous studies devoted to the …

Functional organic materials with enhanced two‐photon absorption lead to new
technologies in the fields of chemistry, biology, and photonics. In this article we review …

Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …

Abstract Antiferromagnetic spintronics,,,,,,,,,,,,,,–is a rapidly growing field in condensed-
matter physics and information technology with potential applications for high-density and …

Abstract Background The Avogadro project has developed an advanced molecule editor
and visualizer designed for cross-platform use in computational chemistry, molecular …

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …

A cross-platform program, VESTA, has been developed to visualize both structural and
volumetric data in multiple windows with tabs. VESTA represents crystal structures by ball …

Most of the state-of-the-art thermoelectric materials are inorganic semiconductors. Owing to
the directional covalent bonding, they usually show limited plasticity at room temperature …

The role of computer graphics in different aspects of simulating matter on the atomic scale is
discussed. The computer graphics is useful in specifying and examining chemical structures …

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 …