[HTML][HTML] Recent developments in the PySCF program package
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 …
principles simulations of molecules and solids as well as accelerates the development of …
From DFT to machine learning: recent approaches to materials science–a review
Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …
and complexity of generated data. This massive amount of raw data needs to be stored and …
All-temperature zinc batteries with high-entropy aqueous electrolyte
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 …
momentum around batteries across the globe. However, the supply chain of Li-ion batteries …
Lightweight, ultrastrong and high thermal-stable eutectic high-entropy alloys for elevated-temperature applications
Eutectic high-entropy alloys (EHEAs) that combine the advantages of HEAs and eutectic
alloys are promising candidates for high-temperature applications. However, currently …
alloys are promising candidates for high-temperature applications. However, currently …
Ultrafiltration separation of Am (VI)-polyoxometalate from lanthanides
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 …
in the sustainable development of nuclear energy,–. This task is extremely challenging …
Modulating adsorbed hydrogen drives electrochemical CO2-to-C2 products
J Feng, L Zhang, S Liu, L Xu, X Ma, X Tan, L Wu… - Nature …, 2023 - nature.com
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 …
However, the role of H2O dissociation, which provides active* H species to multiple …
Atomic metal–non-metal catalytic pair drives efficient hydrogen oxidation catalysis in fuel cells
Rational design of efficient hydrogen oxidation reaction (HOR) electrocatalysts with
maximum utilization of platinum-group metal sites is critical to hydrogen fuel cells, but …
maximum utilization of platinum-group metal sites is critical to hydrogen fuel cells, but …
Vapor-assisted deposition of highly efficient, stable black-phase FAPbI3 perovskite solar cells
INTRODUCTION Metal halide perovskite solar cells (PSCs) have reached a power-
conversion efficiency (PCE) of 25.2%, thus exceeding other thin-film solar cells. FAPbI3 …
conversion efficiency (PCE) of 25.2%, thus exceeding other thin-film solar cells. FAPbI3 …
Self-adaptive dual-metal-site pairs in metal-organic frameworks for selective CO2 photoreduction to CH4
Solar-light-driven reduction of CO2-to-CH4 is a complex process involving multiple
elementary reactions and various by-products. Achieving high CH4 activity and selectivity …
elementary reactions and various by-products. Achieving high CH4 activity and selectivity …
Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process
Ammonia decomposition on lithium imide surfaces has been intensively investigated owing
to its potential role in a sustainable hydrogen-based economy. Here, through advanced …
to its potential role in a sustainable hydrogen-based economy. Here, through advanced …