Results 201 to 210 of about 272,199 (280)

Atomistic Model for Water Adsorption in Mg-MOF-74: Quantum Chemical Prediction of Structures and Isotherms. [PDF]

J Am Chem Soc
Mancini N, Berger F, Rybicki M, Sillar K, Sauer J.   +4 more
europepmc   +1 more source

Sulfide‐Based Electrolytes for All‐Solid‐State Sodium Batteries

Advanced Energy Materials, EarlyView.
This review covers the structural features and synthesis strategies of sulfide‐based solid electrolytes, as well as critical challenges related to conductivity, interfacial and moisture stability, and scaling‐up for practical application in Sodium‐based All Solid‐State Batteries.
Han Yang, Luca Weckelmann, Baolin Wu, Chih‐Long Tsai, Luc Raijmakers, Rüdiger‐A. Eichel, Anna Windmüller   +6 more
wiley   +1 more source

Quantum-Chemical Multiligand Simultaneous Docking of Three-Membered Rings in the Active Site of Butyrylcholinesterase. [PDF]

Curr Issues Mol Biol
Jakobović N, Kalinovčić P, Borovec J, Primožič I, Hrenar T.   +4 more
europepmc   +1 more source

Prediction of Structural Stability of Layered Oxide Cathode Materials: Combination of Machine Learning and Ab Initio Thermodynamics

Advanced Energy Materials, EarlyView.
In this work, we developed a phase‐stability predictor by combining machine learning and ab initio thermodynamics approaches, and identified the key factors determining the favorable phase for a given composition. Specifically, a lower TM ionic potential, higher Na content, and higher mixing entropy favor the O3 phase.
Liang‐Ting Wu, Milica Zdravković, Dijana Milosavljević, Konstantin Köster, Olivier Guillon, Jyh‐Chiang Jiang, Payam Kaghazchi   +6 more
wiley   +1 more source

Comparative Insights and Overlooked Factors of Interphase Chemistry in Alkali Metal‐Ion Batteries

Advanced Energy Materials, EarlyView.
This review presents a comparative analysis of Li‐, Na‐, and K‐ion batteries, focusing on the critical role of electrode–electrolyte interphases. It especially highlights overlooked aspects such as SEI/CEI misconceptions, binder effects, and self‐discharge relevance, emphasizing the limitations of current understanding and offering strategies for ...
Changhee Lee, Zachary T. Gossage, Shinichi Kumakura, Shinichi Komaba   +3 more
wiley   +1 more source

Thermodynamic Insights Into Direct Methane to Methanol Conversion Using O₂ and CO₂ Oxidants. [PDF]

ChemistryOpen
Sumikawa VIO, Bueno JMC, Dantas SC, Lima AM.   +3 more
europepmc   +1 more source

Self‐Activating Electrocatalysts for Water Splitting: Advancing Structure–Performance Understanding and Beyond

Advanced Energy Materials, EarlyView.
Self‐activating electrocatalysts offer strong potential for advanced water splitting, enabled by their dynamic compositional and structural evolution during operation. This review highlights recent advances in self‐activating OER and HER catalysts, emphasizing the driving forces and mechanisms underlying their adaptive behavior. A conceptual network of
Christean Nickel, Bahareh Feizi Mohazzab, Kiarash Torabi, David Leander Troglauer, Guillermo Corea, Shikang Han, Dandan Gao   +6 more
wiley   +1 more source

Solvation of copper(ii), zinc(ii) and lead(ii) in monoethanolamine solutions attained <i>via</i> leaching of microwave-assisted-roasted sulfidic tailings. [PDF]

RSC Adv
Kamariah N, Gali SM, Binnemans K, Spooren J.   +3 more
europepmc   +1 more source

Smart Exploration of Perovskite Photovoltaics: From AI Driven Discovery to Autonomous Laboratories

Advanced Energy Materials, EarlyView.
In this review, we summarize the fundamentals of AI in automated materials science, and review AI applications in perovskite solar cells. Then, we sum up recent progress in AI‐guided manufacturing optimization, and highlight AI‐driven high‐throughput and autonomous laboratories.
Wenning Chen, Zheyu Zhang, Kelvian T. Mularso, Bonghyun Jo, Hyun Suk Jung   +4 more
wiley   +1 more source

Magnetically Driven Spinodal Decomposition as the Origin of Magnetic Softness of CoFeNi-Based Ferromagnetic High-Entropy Alloys. [PDF]

Chemphyschem
Jelen A, Priputen P, Feuerbacher M, Meden A, Dolinšek J.   +4 more
europepmc   +1 more source