Related papers: Automated Structure Discovery in Atomic Force Micr…
AI-based in silico methods have improved protein structure prediction but often struggle with large protein complexes (PCs) involving multiple interacting proteins due to missing 3D spatial cues. Experimental techniques like Cryo-EM are…
Atomic force microscopy (AFM) phase approach-curves have significant potential for nanoscale material characterization, however, the availability of robust datasets and automated analysis tools has been limited. In this paper, we introduce…
The (111) surface of CaF$_2$ has been intensively studied with large-amplitude frequency-modulation atomic force microscopy and atomic contrast formation is now well understood. It has been shown that the apparent contrast patterns obtained…
Atom probe tomography is often introduced as providing "atomic-scale" mapping of the composition of materials and as such is often exploited to analyse atomic neighbourhoods within a material. Yet quantifying the actual spatial performance…
We have developed an extended distance matrix approach to study the molecular geometric configuration through spectral decomposition. It is shown that the positions of all atoms in the eigen-space can be specified precisely by their…
We discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis…
In the short letter, we explain an improved transform theory for colloidal-probe atomic force microscopy (CP-AFM). CP-AFM can measure a force curve between the colloidal probe and a wall surface in a colloidal dispersion. The transform…
Forces acting between an Atomic Force Microscope (AFM) tip and sample are three dimensional. Despite this, most AFM force measurements are confined to one or two dimensions. Extending AFM force measurements into three dimensions has…
We demonstrate a simple method to significantly improve the sharpness of standard silicon probes for an atomic force microscope, or to repair a damaged probe. The method is based on creating and maintaining a strong, spatially localized…
Atom probe tomography is frequently employed to characterize the elemental distribution in solids with atomic resolution. Here we review and discuss the potential of this technique to locally probe chemical bonds. Two processes characterize…
An atomic force microscope~(AFM) tip, with a few nm-thick noble metal coating, gives rise to strong electric-field at the near-field of tip apex, i.e. hot spot, when illuminated with a beam of light linearly polarized in the axial…
Our current understanding of the structure and dynamics of aqueous interfaces at the molecular level has grown substantially in the last few decades due to the continuous development of surface-specific spectroscopies, such as vibrational…
First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…
X-ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas-phase address cases in which molecular crystals cannot be generated or the interaction-free…
Two decades after its introduction, laser-assisted Atom Probe Tomography (La-APT) has demonstrated a unique potential for the study of the 3D distribution of atomic species in semiconductor materials and devices, and in a growing list of…
Functional properties of nanomaterials strongly depend on their surface atomic structure, but they often become largely different from their bulk structure, exhibiting surface reconstructions and relaxations. However, most of the surface…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm of many previous works focuses on generating predictions for…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
In this article, we present a deflection measurement setup for Atomic Force Microscopy (AFM). It is based on a quadrature phase differential interferometer: we measure the optical path difference between a laser beam reflecting above the…