Phase Diagrams Enable Solid‐State Battery Design
Advanced Materials Interfaces, EarlyView.Batteries are non‐equilibrium devices with inherent thermodynamic driving forces to react at interfaces, regardless of kinetics or operating conditions. Chemical potential mismatches across interfaces are dissipated via interfacial reactions. In this work, it is illustrated how phase diagrams and chemical potential maps predict degradation pathways but
Nathaniel L. Skeele, Matthias T. Agne
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Bridging Between Japan-Originated Inorganic Chemistry Theories and the Latest DFT Calculations. [PDF]
MoleculesAkitsu T.
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Advanced Materials Interfaces, EarlyView.A pyrenylated donor–acceptor probe exhibits environment‐dependent fluorescence governed by intramolecular charge transfer, restricted molecular motion, and supramolecular organization. Nonlinear regression accurately reconstructs fluorescence responses to viscosity, temperature, concentration, and pH, while correlated parameter maps reveal hidden ...
Harshal V. Barkale +2 more
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A Novel Graphitic Biochar Derived from Banana Peels for Efficient PFAS Removal: Mechanistic Insight from Integrated Experiments and DFT Calculations. [PDF]
ToxicsWei LY +5 more
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Advanced Materials Interfaces, EarlyView.The PTL–CL interface plays a decisive role in PEMWE performance by governing electron conduction, water supply, oxygen removal, catalyst utilization, and interfacial stability. This review summarizes interface‐related resistance sources, characterization methods, and engineering strategies, highlighting rational PTL–CL interface design for low‐cost ...
Aobo Wan, Zhengkai Tu
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Analysis of Two New Flavonoid Glycosides From <i>Zanha golungensis</i> Hiern With COX Inhibition Activity: Structural Elucidation, DFT Calculations, In Vitro and Molecular Docking Assessment. [PDF]
Anal Sci AdvZeuikena J +7 more
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Advanced Materials Technologies, EarlyView.The article overviews past and current efforts on caloric materials and systems, highlighting the contributions of Ames National Laboratory to the field. Solid‐state caloric heat pumping is an innovative method that can be implemented in a wide range of cooling and heating applications.
Agata Czernuszewicz +5 more
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Multiple Dimerization Modes in Thiocarboxylate Paddlewheel Complexes: A Comprehensive View of Energy Landscapes from DFT Calculations and Statistics. [PDF]
ChemistryMironova O +3 more
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Leveraging Mechanical Resonances for the Selection of Promising Materials in Complex Phase Spaces
Advanced Materials Technologies, EarlyView.A central challenge in materials science is the design of new functional materials with enhanced performance for targeted applications. This paper demonstrates that “listening” to materials through measuring their mechanical resonances is a rich, and largely untapped, platform for the rapid identification of promising novel compounds and a powerful ...
Christopher A. Mizzi +4 more
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