Breakthroughs in molecular and materials discovery require meaningful outliers to be
identified in existing trends. As knowledge accumulates, the inherent bias of human intuition …

Overseas hydrogen transport via ships is crucial to meet the global energy supply as we shift
from the carbon-based fuel era. In this study, the hydrogen supply chain, which includes …

Photoelectrocatalytic performance of a system is fundamentally determined by the full
absorption of sunlight and high utilization of photoexcited carriers, but efficiency of the latter …

We introduce HP, an implementation of density-functional perturbation theory, designed to
compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and …

Single-atom catalysts (SACs) can achieve ultimate atomic utilization of precious metals to
improve water splitting's economy. However, active sites in SACs are usually insufficient …

Accurate computational predictions of band gaps are of practical importance to the modeling
and development of semiconductor technologies, such as (opto) electronic devices and …

Earth-abundant manganese-based oxides have shown promise to replace costly noble-
metal-based catalysts in state-of-the-art proton exchange membrane fuel cells and …

Graphitic carbon nitride (gC 3 N 4) has spared tremendous study as a new-generation non-
metallic photocatalyst in a variety of industrial applications due to its remarkable …

Two-dimensional (2D) covalent organic frameworks (COFs) with versatile structural and
optoelectronic properties that can be tuned with building blocks and topological structures …

Synthesis of new inorganic phases relies on expert intuitions, laborious syntheses, and
serendipity. Here, we propose a data-driven model based on positive-unlabeled learning to …