Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

Electrification of transportation and rising demand for grid energy storage continue to build
momentum around batteries across the globe. However, the supply chain of Li-ion batteries …

The development of highly stable and efficient wide-bandgap (WBG) perovskite solar cells
(PSCs) based on bromine-iodine (Br–I) mixed-halide perovskite (with Br greater than 20%) …

Metal halide perovskite solar cells (PSCs) represent a promising low-cost thin-film
photovoltaic technology, with unprecedented power conversion efficiencies obtained for …

Eutectic high-entropy alloys (EHEAs) that combine the advantages of HEAs and eutectic
alloys are promising candidates for high-temperature applications. However, currently …

Partitioning of americium from lanthanides (Ln) present in used nuclear fuel plays a key role
in the sustainable development of nuclear energy,–. This task is extremely challenging …

All-perovskite tandem solar cells hold the promise of surpassing the efficiency limits of single-
junction solar cells,–; however, until now, the best-performing all-perovskite tandem solar …

Electrocatalytic CO2 reduction is a typical reaction involving two reactants (CO2 and H2O).
However, the role of H2O dissociation, which provides active* H species to multiple …

Aqueous zinc (Zn) chemistry features intrinsic safety, but suffers from severe irreversibility,
as exemplified by low Coulombic efficiency, sustained water consumption and dendrite …