High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...
Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...
Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...
Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...
Modern integrated circuits are tiny yet incredibly complex technological artifacts, composed of millions and billions of individual structures working in unison.
Managing their complexity and facilitating their design drove part of the co-evolution of mode ...
Materials for high -temperature environments are actively being investigated for deployment in aerospace and nuclear applications. This study uses computational approaches to unravel the crystallography and thermodynamics of a promising class of refractory ...
Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...
Metal-porphyrins are studied intensively due their potential applications, deriving from the variety of electronic and chemical properties, tunable by selecting metal centers and functional groups. Metalation, de- and trans-metalation processes are fundame ...
A key challenge across many disciplines is to extract meaningful information from data which is often obscured by noise. These datasets are typically represented as large matrices. Given the current trend of ever-increasing data volumes, with datasets grow ...
Zoning reform is a crucial tool for cities to adapt to contemporary challenges. However, its implementation remains challenging. Property owners, with a vested interest in the value of their neighborhoods, are sensitive to local developments and the potent ...
