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Biochars have been attracting renewed attention as economical and environmentally friendly carbon sequestration materials with a diverse range of applications. However, experimental developments may be limited by the lack of molecular-level…
As the field of superconducting quantum computing approaches maturity, optimization of single-device performance is proving to be a promising avenue towards large-scale quantum computers. However, this optimization is possible only if…
Many types of molecular motors have been proposed and synthesized in recent years, displaying different kinds of motion, and fueled by different driving forces such as light, heat, or chemical reactions. We propose a new type of molecular…
Scanning probe microscopy (SPM) investigations of on-surface chemistry on passivated silicon have only shown in-plane chemical reactions, and studies on bare silicon are limited in facilitating additional reactions…
This paper discusses a linear programming approach for designing switching signals for controlled rectifiers to achieve a low input current & output voltage total harmonic distortions. The focus here is on fully controlled rectifiers made…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more…
Electromechanics is the field of studying the interaction between microwave resonators and mechanical oscillators. It has been an interesting topic in the recent decade due to its numerous potential applications in science and technology,…
Single molecular rotor is an important component for constructing bot-tom-up molecular mechanical machines and a window for shedding light on complex physical and chemical questions about motions of organic molecules on surfaces. Stability…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
Artificial Intelligence (AI) and Machine Learning (ML) are weaving their way into the fabric of society, where they are playing a crucial role in numerous facets of our lives. As we witness the increased deployment of AI and ML in various…
Complex mechatronic systems are typically composed of interconnected modules, often developed by independent teams. This development process challenges the verification of system specifications before all modules are integrated. To address…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…
From the preliminary stage of software engineering, selection of appropriate enforcement of standards remained a challenge for stakeholders during entire cycle of software development, but it can lead to reduce the efforts desired for…
Molecular recognition, which is essential in processing information in biological systems, takes place in a crowded noisy biochemical environment and requires the recognition of a specific target within a background of various similar…
In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning…
Deep learning is transforming many areas in science, and it has great potential in modeling molecular systems. However, unlike the mature deployment of deep learning in computer vision and natural language processing, its development in…
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being…
Miniaturized on-chip spectrometers with small footprints, lightweight, and low cost are in great demand for portable optical sensing, lab-on-chip systems, and so on. Such miniaturized spectrometers are usually based on engineered spectral…
Dealing with missing modalities in Magnetic Resonance Imaging (MRI) and overcoming their negative repercussions is considered a hurdle in biomedical imaging. The combination of a specified set of modalities, which is selected depending on…