Related papers: High-throughput computational screening of nanopor…

Computational screening methods have been accelerating discovery of new materials and deployment of technologies based on them in many areas from batteries and alloys to photovoltaics and separation processes. In this review, we focus on…

Novel technologies and new materials are in high demand for future energy-efficient electronic devices to overcome the fundamental limitations of miniaturization of current silicon-based devices. Two-dimensional (2D) materials show…

In the 21st century, many technology fields have become reliant on advancements in process automation. We have seen dramatic growth in areas and industries that have successfully implemented a high level of automation. In drug discovery,…

Here we highlight recent progress in the field of computational chemistry of nanoporous materials, focusing on methods and studies that address the extraordinary dynamic nature of these systems: the high flexibility of their frameworks, the…

High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…

Nanoporous materials hold promise for diverse sustainable applications, yet their vast chemical space poses challenges for efficient design. Machine learning offers a compelling pathway to accelerate the exploration, but existing models…

In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. For example, one can alter performance in applications like carbon capture or methane storage by…

The recent decades have seen various attempts at accelerating the process of developing materials targeted towards specific applications. The performance required for a particular application leads to the choice of a particular material…

High-throughput computational and experimental design of materials aided by machine learning have become an increasingly important field in material science. This area of research has emerged in leaps and bounds in the thermal sciences, in…

For over three decades, scanning probe microscopy (SPM) has been a key method for exploring material structures and functionalities at nanometer and often atomic scales in ambient, liquid, and vacuum environments. Historically, SPM…

An exciting development over the past few decades has been the use of high-throughput computational screening as a means of identifying promising candidate materials for a variety of structural or functional properties. Experimentally, it…

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming…

Superconducting materials find applications in a rapidly growing number of technological areas, and searching for novel superconductors continues to be a major scientific task. However, the steady increase in the complexity of candidate…

Porous materials are widely used in different applications, in particular they are used to create various filters. Their quality depends on parameters that characterize the internal structure such as porosity, permeability and so on.…

Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated…

Successful materials innovations can transform society. However, materials research often involves long timelines and low success probabilities, dissuading investors who have expectations of shorter times from bench to business. A…

One of the current trends of laser applications in material science is using high-intensity lasers to provide fast and efficient surface or volume modifications for achieving controllable material properties, synthesis of novel materials…

Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…

Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…

Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…