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Understanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challenging task for first-principles methods as the process can…
The van der Waals (vdW) density functional (vdW-DF) method [ROPP 78, 066501 (2015)] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation…
Conical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally challenging for single-reference electronic structure methods.…
Soft robotic systems offer benefits over traditional rigid systems through reduced contact trauma with soft tissues and by enabling access through tortuous paths in minimally invasive surgery. However, the inherent deformability of soft…
The integration of van der Waals (vdW) materials into photonic devices has laid out a foundation for many new quantum and optoelectronic applications. Despite tremendous progress in the nanofabrication of photonic building blocks from vdW…
Reconstructing soft tissues from stereo endoscope videos is an essential prerequisite for many medical applications. Previous methods struggle to produce high-quality geometry and appearance due to their inadequate representations of 3D…
The ability to form silk films on semiconductors, metals, and oxides or as free-standing membranes has motivated research into silk-based electronic, optical, and biomedical devices. However, the inherent disorder of native silk limits…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…
Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…
Van der Waals (vdW) materials, weakly bound layered compounds, have received enormous interest as they offer a malleable playground for a wide range of physical properties in thermal, electronic and optical devices. In particular, owing to…
Reconstructing real-world 3D objects has numerous applications in computer vision, such as virtual reality, video games, and animations. Ideally, 3D reconstruction methods should generate high-fidelity results with 3D consistency in…
Electrical Impedance Tomography (EIT)-based tactile sensors offer cost-effective and scalable solutions for robotic sensing, especially promising for soft robots. However a major issue of EIT-based tactile sensors when applied in highly…
Enhanced van der Waals (vdW) epitaxy of semiconductors on layered vdW substrate is identified as the formation of dative bonds. For example, despite that NbSe2 is a vdW layered material, first-principles calculations reveal that the bond…
To harness the intriguing properties of two-dimensional van der Waals (vdW) ferromagnets (FMs) for versatile applications, the key challenge lies in the reliable material synthesis for scalable device production. Here, we demonstrate the…
Two dimensional (2D) van der Waals heterostructures (vdWHs) have their unique potential in facilitating the stacking of layers of different 2D materials for optoelectronic devices with superior characteristics at a reduced cost. However,…
We present an approach to describing fluctuational electrodynamic (FED) interactions, particularly van der Waals (vdW) interactions as well as radiative heat transfer (RHT), between material bodies of vastly different length scales,…
The dispersion interaction between a pair of parallel DNA double-helix structures is investigated by means of the van der Waals density functional (vdW-DF) method. Each double-helix structure consists of an infinite repetition of one B-DNA…
The capability to finely tailor material thickness with simultaneous atomic precision and non-invasivity would be useful for constructing quantum platforms and post-Moore microelectronics. However, it remains challenging to attain…
Van der Waals (vdWs) heterostructures assembled by stacking 2D crystal layers have proven to be a new material platform for high-performance optoelectronic applications such as thin film transistors, photodetectors, and emitters. Here, we…