Related papers: Molecular Tools for Non-Planar Surface Chemistry
Polymer 3D printing is a broad set of manufacturing methods that permit the fabrication of complex architectures, and, as a result, numerous efforts focus on formulating processible chemistries that produce desirable material behavior in…
The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficients. Computer simulations provide a structural resolution of…
Recent advances in electron microscopy have enabled the imaging of single cells in 3D at nanometer length scale resolutions. An uncharted frontier for in silico biology is the ability to simulate cellular processes using these observed…
High quality thin films of topological insulators (TI) such as Bi2Se3 have been successfully synthesized by molecular beam epitaxy (MBE). Although the surface of MBE films can be protected by capping with inert materials such as amorphous…
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In…
The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…
Silicon nanostructuring imparts unique material properties including antireflectivity, antifogging, anti-icing, self-cleaning, and/or antimicrobial activity. To tune these properties however, a good control over features size and shape is…
Realization of spin crossover (SCO) based applications requires studying of spin state switching characteristics of SCO complex molecules at nanostructured environments especially on-surface. Except for a very few cases, the SCO of a…
Support vector machines and kernel methods have recently gained considerable attention in chemoinformatics. They offer generally good performance for problems of supervised classification or regression, and provide a flexible and…
We propose a comprehensive field-based semianalytical method for designing fabrication-ready multifunctional periodic metasurfaces (MSs). Harnessing recent work on multielement metagratings based on capacitively-loaded strips, we have…
Machine learning in atomistic materials science has grown to become a powerful tool, with most approaches focusing on atomic arrangements, typically decomposed into local atomic environments. This approach, while well-suited for…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Tethered particle motion experiments are versatile single-molecule techniques enabling one to address in vitro the molecular properties of DNA and its interactions with various partners involved in genetic regulations. These techniques…
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…
In the past 40 years, single-molecule techniques have been rapidly developed and widely applied in numerous fields of biology researches, offering new insights that conventional biochemical assays cannot discover. In this review, to help…
Many forms of programmable matter have been proposed for various tasks. We use an abstract model of self-organizing particle systems for programmable matter which could be used for a variety of applications, including smart paint and…
Nonlinear imaging systems can surpass the limits of linear optics, but to date they have all relied on physical media (e.g. crystals) to work. These materials are all constrained by their physical properties, such as frequency selectivity,…
Considering the growing interest in magnetic materials for unconventional computing, data storage, and sensor applications, there is active research not only on material synthesis but also characterisation of their properties. In addition…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
We have observed an aggregation of carbon or carbon derivatives on platinum and natively oxidized silicon surfaces during STM measurements in ultra-high vacuum on solvent-cleaned samples previously structured by e-beam lithography. We have…