Single layer graphene is an ideal material for the base layer of hot electron transistors (HETs) for potential terahertz (THz) applications. The ultrathin body and exceptionally long mean free path maximizes the probability for ballistic transport across the base of the HET. We demonstrate for the first time the operation of a high-performance HET using a graphene/WSe2 van der Waals (vdW) heter...

Reversible self-assembly of nanoparticles into ordered structures is essential for both fundamental study and practical applications. Although extensive work has been conducted, the demand for simple, cheap, reversible, and versatile ordering methods is still a central issue in current nanoscience and nanotechnology. Here we report a reversible and precise self-assembly of nanoparticles through...

Acetylcholinesterase (AChE) inhibition is an important research topic because of its wide range of associated health implications. A receptor-specific scoring function was developed herein for predicting binding affinities for human AChE (huAChE) inhibitors. This method entails a statistically trained weighted sum of electrostatic and van der Waals (VDW) interactions between ligands and the rec...

Inductive micro-switch is an integrative device of a sensor and actuator and widely applied in all-opticalnetwork communication. Its malfunctions related to “fail-to-closure” and “transient-closure” result in low reliability and weak anti-jamming capability. A new bistable inductive micro-switch is presented based on micro electro-mechanical system (MEMS) technology. A sine rough surface model ...

Adsorbate geometry and reaction dynamics play essential roles in catalytic processes at surfaces. Here we present a theoretical and experimental study for a model functional organic/metal interface: isophorone (C9H14O) adsorbed on the Pd(111) surface. Density functional theory calculations with the Perdew-Burke-Ernzerhoff (PBE) functional including van der Waals (vdW) interactions, in combinati...

The precise driving force of the phase transition in indium nanowires on Si(111) has been controversial whether it is driven by a Peierls instability or by a simple energy lowering due to a periodic lattice distortion. The present van der Waals (vdW) corrected hybrid density functional calculation predicts that the low-temperature 8×2 structure whose building blocks are indium hexagons is energ...

Using a density functional theory calculation including van der Waals (vdW) corrections, we report that H2 adsorption in a cubic-crystalline microporous metal-organic framework (MOF-5) leads to volume shrinkage, which is in contrast to the intuition that gas adsorption in a confined system (e.g., pores in a material) increases the internal pressure and then leads to volumetric expansion. This e...

We present a methodology to develop coarse-grained lipid models such that electrostatic interactions between the coarse-grained sites can be derived accurately from an all-atom molecular dynamics trajectory and expressed as an effective pairwise electrostatic potential with appropriate screening functions. The reference nonbonded forces from the all-atom trajectory are decomposed into separate ...

We study the mutual interactions of simple parallel polymers within the framework of density-functional theory (DFT). As the conventional implementations of DFT do not treat the long-range dispersion [van der Waals (vdW)] interactions, we develop a systematic correction scheme for the nonlocal energy contribution of the polymer interaction at the intermediate to the asymptotic separations. We p...