[HTML][HTML] Recent developments in the PySCF program package

Q Sun, X Zhang, S Banerjee, P Bao, M Barbry… - The Journal of …, 2020 - pubs.aip.org
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 …

From DFT to machine learning: recent approaches to materials science–a review

GR Schleder, ACM Padilha, CM Acosta… - Journal of Physics …, 2019 - iopscience.iop.org
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 …

All-temperature zinc batteries with high-entropy aqueous electrolyte

C Yang, J Xia, C Cui, TP Pollard, J Vatamanu… - Nature …, 2023 - nature.com
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 …

Lightweight, ultrastrong and high thermal-stable eutectic high-entropy alloys for elevated-temperature applications

M Wang, Y Lu, J Lan, T Wang, C Zhang, Z Cao, T Li… - Acta Materialia, 2023 - Elsevier
Eutectic high-entropy alloys (EHEAs) that combine the advantages of HEAs and eutectic
alloys are promising candidates for high-temperature applications. However, currently …

Ultrafiltration separation of Am (VI)-polyoxometalate from lanthanides

H Zhang, A Li, K Li, Z Wang, X Xu, Y Wang… - Nature, 2023 - nature.com
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 …

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 …

Atomic metal–non-metal catalytic pair drives efficient hydrogen oxidation catalysis in fuel cells

Q Wang, H Wang, H Cao, CW Tung, W Liu, SF Hung… - Nature Catalysis, 2023 - nature.com
Rational design of efficient hydrogen oxidation reaction (HOR) electrocatalysts with
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

H Lu, Y Liu, P Ahlawat, A Mishra, WR Tress… - Science, 2020 - science.org
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 …

Self-adaptive dual-metal-site pairs in metal-organic frameworks for selective CO2 photoreduction to CH4

J Li, H Huang, W Xue, K Sun, X Song, C Wu, L Nie… - Nature Catalysis, 2021 - nature.com
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 …

Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process

M Yang, U Raucci, M Parrinello - Nature Catalysis, 2023 - nature.com
Ammonia decomposition on lithium imide surfaces has been intensively investigated owing
to its potential role in a sustainable hydrogen-based economy. Here, through advanced …