Surface reactions with oxygen are a fundamental cause of the degradation of phosphorene.
Using first-principles calculations, we show that for each oxygen atom adsorbed onto …

We apply a first-principles computational approach to study a light-sensitive molecular
switch. The molecule that comprises the switch can convert between a trans and a cis …

Density-functional theory calculations have been carried out to systematically study single
surface oxygen vacancies on CeO 2 (111). It is surprisingly found that multiple structures …

The interaction of light with molecular conduction junctions is attracting growing interest as a
challenging experimental and theoretical problem on one hand, and because of its potential …

A light-sensitive molecular switch based on single azobenzene molecule has been
proposed recently [C. Zhang, MH Du, HP Cheng, XG Zhang, AE Roitberg, and JL Krause …

A dynamical method for simulating steady-state conduction in atomic and molecular wires is
presented which is both computationally and conceptually simple. The method is tested by …

Using constrained ab initio molecular dynamics, we investigate the reaction of the O 2
molecule at the S i (100)-S i O 2 interface during Si oxidation. The reaction proceeds …

The effect of dephasing on electron transport through a benzene molecule is carefully
examined using a phenomenological model introduced by Büttiker. Within a tight-binding …

In this paper, a metamaterial terahertz (THz) switch based on a split-ring resonator
embedded with photoconductive silicon is presented and numerically investigated …

We propose a subwavelength B-shaped metallic hole array filter with an embedded
thermally tunable InSb semiconductor bar in the terahertz regime. The resonance frequency …