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The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…
Ultra-wideband (UWB) electromagnetic pulses of nanosecond duration, or nanopulses, have been recently approved by the Federal Communications Commission for a number of various applications. They are also being explored for applications in…
Van der Waals (vdW) materials exhibit a variety of states that can be switched with low power at low temperatures, offering a viable cryogenic "flash memory" required for the classical control electronics for solid-state quantum information…
Van der Waals (vdW) materials have garnered growing interest for use as nanophotonic building blocks that offer precise control over light-matter interaction at the nanoscale, such as optical metasurfaces hosting sharp quasi-bound states in…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
The ability to precisely control the electronic coupling/decoupling of adsorbates from surfaces is an essential goal. It isimportant for fundamental studies not only in surface science but alsoin several applied domains including, for…
Soft and pliable conductive polymer composites hold promise for application as bioelectronic interfaces such as for electroencephalography (EEG). In clinical, laboratory, and real-world EEG there is a desire for dry, soft, and comfortable…
Of relevance to energy storage, electrochemistry and catalysis, ionic and dipolar liquids display unexpected behaviours-especially in confinement. Beyond adsorption, over-screening and crowding effects, experiments have highlighted novel…
The ability to dynamically control the relative orientation of layers in two dimensional (2D) van der Waals (vdW) heterostructures represents a critical step toward the realization of reconfigurable nanoscale devices. Existing actuation…
Dynamic force spectroscopy (DFS) is an experimental technique that is commonly used to assess information of the strength, energy landscape, and lifetime of noncovalent bio-molecular interactions. DFS traditionally requires an applied force…
Atomically thin van der Waals (vdW) films provide a novel material platform for epitaxial growth of quantum heterostructures. However, unlike the remote epitaxial growth of three-dimensional bulk crystals, the growth of two-dimensional (2D)…
Mechanical contributions are crucial regulators of diverse biological processes, yet their \textit{in vivo} measurement remains challenging due to limitations of current techniques, that can be destructive or require complex dedicated…
Deformable object manipulation is a classical and challenging research area in robotics. Compared with rigid object manipulation, this problem is more complex due to the deformation properties including elastic, plastic, and elastoplastic…
Minimally invasive procedures have been advanced rapidly by the robotic laparoscopic surgery. The latter greatly assists surgeons in sophisticated and precise operations with reduced invasiveness. Nevertheless, it is still safety critical…
Understanding the interaction of organic molecules with TiO2 surfaces is important for a wide range of technological applications. While density functional theory (DFT) calculations can provide valuable insight about these interactions,…
Three dimensional (3D) topological insulators (TIs) are an important class of materials with applications in electronics, spintronics and quantum computing. With the recent development of truly bulk insulating 3D TIs, it has become possible…
Potential applications in spintronics and quantum computing have motivated much recent research in epitaxial films of bismuth telluride. This system is also an example of van der Waals (vdW) epitaxy where the interface coherence between…
We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…
Accurate modeling of electronic and structural properties of organic molecule-metal interfaces are challenging problems because of the complicated electronic distribution of molecule and screening of charges at the metallic surface. This is…
Stacking and twisting 2D van der Waals (vdW) layers have become versatile platforms to tune electron correlation. These platforms rely on exfoliating vdW materials down to a single and few vdW layers. We calculate the intrinsic…