Results 161 to 170 of about 1,932,036 (272)

Quantum‐Trained AI Enables Inverse Design of Organic Frontier Orbitals at Billion‐Scale

open access: yesAdvanced Science, EarlyView.
Quantum‐trained AI links molecular substructures to frontier‐orbital energetics and enables interpretable screening across nearly one billion GDB‐13 molecules. By combining fragment‐ and ring‐level insights with donor–acceptor energy alignment against ITIC, the framework narrows an immense chemical space to a small set of promising candidates and ...
Yeongnam Ko, Se Jin Kim, Ki Chul Kim
wiley   +1 more source

Ultrathin 2D In2O3 Nanosheets Confining Cu Single Atoms Synergized With Oxygen Vacancies for High Selectivity of Photocatalytic Reduction of CO2 to CO

open access: yesAdvanced Science, EarlyView.
In this work, we constructed an ultrathin two‐dimensional (2D) In2O3 nanosheet (In2O3‐Ns) structure based on oxygen vacancies (OV)‐rich defects and low crystallinity to anchor Cu single atoms (Cu SAs) and synthesized Cu/In2O3‐Ns photocatalysts. ABSTRACT In this work, we constructed an ultrathin two‐dimensional (2D) In2O3 nanosheet (In2O3‐Ns) structure ...
Yueying Yang   +10 more
wiley   +1 more source

Tailoring Structure–Property Relationships in π‐Conjugated Heterocyclic Poly(arylene alkylene) Anion‐Exchange Membranes for High‐Performance Water Electrolysis

open access: yesAdvanced Science, EarlyView.
From passive to active ion transport: π‐conjugated heterocycles reconfigure the hydration environment and microphase morphology of p‐terphenyl‐based anion‐exchange membranes, enabling fast hydroxide transport and high‐performance water electrolysis. ABSTRACT Anion‐exchange membrane water electrolysis (AEMWE) is a promising technology for sustainable ...
Qian Wang   +8 more
wiley   +1 more source

Side‐Chain Asymmetry in Quinoxaline Copolymer Donors Enables Optimal Morphology and Improved Charge Dynamics for High‐Efficiency Organic Solar Cells

open access: yesAdvanced Science, EarlyView.
Side‐chain asymmetry in quinoxaline copolymer donors modulates donor–acceptor miscibility and blend morphology in all‐polymer solar cells. The asymmetric donor PBAQ6 enables more balanced charge transport, reduced recombination, and improved charge dynamics with PYF‐T‐o, delivering PCEs of 18.35% in binary devices and 19.52% in ternary devices ...
Can Zhu   +13 more
wiley   +1 more source

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