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Tip functionalization in AFM allows imaging organic nano-structures with sub-molecular resolution. Here, recent progress by using atomically defined copper-oxide tips is discussed. With their outstanding rigidity and elemental selectivity…
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
The independent atom model - pixel counting method (IAM-PCM) for the description of ion-molecule collisions is reviewed. The method was introduced (in 2016) to improve on the simple additivity rule according to which scattering cross…
We report a novel atom extraction mechanism from the native substrate by means of a scanning tunneling microscope tip-crash on a Ag(111) surface at 5 K. Individual atoms are scattered on the surface when a silver coated tip is dipped into…
The nanoparticle size and distribution information in the SEM images of silicon crystals are generally counted by manual methods. The realization of automatic machine recognition is significant in materials science. This paper proposed a…
Cellular manufacturing (CM) is an approach that includes both flexibility of job shops and high production rate of flow lines. Although CM provides many benefits in reducing throughput times, setup times, work-in-process inventories but the…
Atomic resolution imaging is demonstrated using a hybrid scanning tunneling/near-field microwave microscope (microwave-STM). The microwave channels of the microscope correspond to the resonant frequency and quality factor of a coaxial…
Due to the high dimensionality or multimodality that is common in modern astronomy, sampling Bayesian posteriors can be challenging. Several publicly available codes based on different sampling algorithms can solve these complex models, but…
Atomistic foundation models (AFMs) have great promise as accurate interatomic potentials, and have enabled data-efficient molecular dynamics simulations with near quantum mechanical accuracy. However, AFMs remain markedly slower at…
Identifying the chemical structure from a graphical representation, or image, of a molecule is a challenging pattern recognition task that would greatly benefit drug development. Yet, existing methods for chemical structure recognition do…
A major challenge facing existing sequential Monte-Carlo methods for parameter estimation in physics stems from the inability of existing approaches to robustly deal with experiments that have different mechanisms that yield the results…
Scanning Transmission Electron Microscopy (STEM) offers high-resolution images that are used to quantify the nanoscale atomic structure and composition of materials and biological specimens. In many cases, however, the resolution is limited…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
A microscopic theory of the transport in a scanning tunnelling microscope (STM) set-up is introduced for \pi-conjugated molecules on insulating films, based on the density matrix formalism. A key role is played in the theory by the energy…
Nowadays, modern electron microscopes deliver images at atomic scale. The precise atomic structure encodes information about material properties. Thus, an important ingredient in the image analysis is to locate the centers of the atoms…
We compare the ability of a simulated annealing program and an evolutionary algorithm to find molecules with large molecular average hyperpolarizabilities. This property is an important component of nonlinear optical materials. Both…
We developed the models and algorithms to describe two main artefacts of AFM: (i) broadening effect and (ii) decreased heights of profiles for individual objects adsorbed on a hard substrate. It was shown how to measure elastic properties…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
Progress in functional materials discovery has been accelerated by advances in high throughput materials synthesis and by the development of high-throughput computation. However, a complementary robust and high throughput structural…
It has been shown that for automated PAP-smear image classification, nucleus features can be very informative. Therefore, the primary step for automated screening can be cell-nuclei detection followed by segmentation of nuclei in the…