Related papers: Data-Driven Design of a New Organic Semiconductor …
A crucial factor determining charge transport in organic semiconductors is the electronic coupling between the molecular constituents, which is heavily influenced by the relative arrangement of the molecules. This renders quinacridone, with…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
Machine Learning (ML) has offered innovative perspectives for accelerating the discovery of new functional materials, leveraging the increasing availability of material databases. Despite the promising advances, data-driven methods face…
To tackle the complexity of state-of-the-art electronic systems, silicon foundries continuously shrink the technology nodes and electronic design automation (EDA) vendors offer hierarchical design flows to decompose systems into smaller…
Crystalline structure prediction is an essential prerequisite for designing materials with targeted properties. Yet, it is still an open challenge in materials design and drug discovery. Despite recent advances in computational materials…
We present a few recent developments in the field of electron backscatter diffraction (EBSD). We highlight how open source algorithms and open data formats can be used to rapidly to develop microstructural insight of materials. We include…
While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the…
Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…
The expansion of programmatically-accessible materials data has cultivated opportunities for data-driven approaches. Highly-automated frameworks like AFLOW not only manage the generation, storage, and dissemination of materials data, but…
We elaborate on unconventional electronic structure methods based on geminals and their potential to advance the rapidly developing field of organic photovoltaics (OPV). Specifically, we focus on the computational advantages of…
Novel photovoltaics, such as perovskites and perovskite-inspired materials, have shown great promise due to high efficiency and potentially low manufacturing cost. So far, solar cell R&D has mostly focused on achieving record efficiencies,…
The discovery of new materials has been the essential force which brings a discontinuous improvement to industrial products' performance. However, the extra-vast combinatorial design space of material structures exceeds human experts'…
It has been a long-standing materials science challenge to establish structure-property relations in amorphous solids. Here we introduce a rotation-variant local structure representation that enables different predictions for different…
Atom arrangement plays a critical role in determining material properties. It is, therefore, essential for materials science and engineering to identify and characterize distinct atom configurations. Currently, crystal structures can be…
Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher theoretical energy density and improved safety. However, their adoption is currently hindered by…
Molecular electronics and other technologies whose components comprise individual molecules have been pursued for half a century because the molecular scale represents the limit of miniaturisation of objects whose structure is tuneable for…
When a sample's X-ray diffraction pattern (XRD) is measured, the corresponding crystal structure is usually determined by searching for similar XRD patterns in the database. However, if a similar XRD pattern is not found, it is tremendously…
We present a high-throughput, end-to-end pipeline for organic crystal structure prediction (CSP) -- the problem of identifying the stable crystal structures that will form from a given molecule based only on its molecular composition. Our…
To address the issues of reusability and evolvability in designing self- describing systems, this paper proposes a pattern-based, object-oriented, description-driven system architecture. The proposed architecture embodies four pillars -…
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…