Improvements in the efficiency and availability of quantum chemistry codes, supercomputing
centers, and open materials databases have transformed the accessibility of computational …

Achieving the 2016 Paris agreement goal of limiting global warming below 2° C and
securing a sustainable energy future require materials innovations in renewable energy …

The non-serendipitous discovery of materials with targeted properties is the ultimate goal of
materials research, but to date, materials design lacks the incorporation of all available …

Nanoscale carbides enhance ultra-strong ceramics and show activity as high-performance
catalysts. Traditional lengthy carburization methods for carbide syntheses usually result in …

Exploratory synthesis in new chemical spaces is the essence of solid-state chemistry.
However, uncharted chemical spaces can be difficult to navigate, especially when materials …

Materials discovery has become significantly facilitated and accelerated by high-throughput
ab-initio computations. This ability to rapidly design interesting novel compounds has …

Transition metal nitride (TMN-) based materials have recently emerged as promising non-
precious-metal-containing electrocatalysts for the oxygen reduction reaction (ORR) in …

The burgeoning field of anion engineering in oxide‐based compounds aims to tune physical
properties by incorporating additional anions of different size, electronegativity, and charge …

The Gibbs energy, G, determines the equilibrium conditions of chemical reactions and
materials stability. Despite this fundamental and ubiquitous role, G has been tabulated for …

Computational materials discovery efforts utilize hundreds or thousands of density functional
theory calculations to predict material properties. Historically, such efforts have performed …