Results 211 to 220 of about 159,304 (312)

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

open access: yesAdvanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu   +5 more
wiley   +1 more source

Designing Molecular Solar Thermal Systems Based on the Paternò-Büchi Reaction Coupled to Enzymatic Energy Release. [PDF]

open access: yesChemSusChem
Delgado-Gómez M   +5 more
europepmc   +1 more source

Fundamentals of Thermal Transport and Energy Conversion in Ultra‐High Temperature Ceramics: From Microscale Mechanisms to Macroscopic Properties

open access: yesAdvanced Science, EarlyView.
This review critically examines thermal transport and radiative properties of ultra‐high temperature ceramics for hypersonic flight, advanced nuclear systems, and next‐generation energy conversion devices. It explores phonon–photon–electron interactions, microstructural engineering, thermoelectric conversion, and machine learning‐accelerated multiscale
Zhipeng Pei   +8 more
wiley   +1 more source

Simultaneous Wastewater‐to‐Hydrogen Upgrading via Mechanically Driven Piezocatalysis Over Ag‐ZnO Nanorods

open access: yesAdvanced Science, EarlyView.
A piezocatalytic strategy enables simultaneous wastewater purification and hydrogen generation by harnessing mechanical energy. Complementary piezo‐induced charges are selectively directed toward oxidation and reduction pathways, achieving efficient pollutant degradation and continuous H2 evolution.
Yiqing Wei   +8 more
wiley   +1 more source

Phase Behavior of Light-Responsive Lyotropic Liquid Crystals for Molecular Solar Thermal Energy Storage. [PDF]

open access: yesJ Am Chem Soc
Jones BE   +6 more
europepmc   +1 more source

Dipole‐Manipulated Built‐In Electric Field Enables Ultrafast Charge Separation in Perylene Diimide Polymers for Photoelectrochemical Water Splitting

open access: yesAdvanced Science, EarlyView.
Molecular dipole engineering in dendritic perylene diimide polymers through nitrogen‐rich heterocyclic linkers amplifies the built‐in electric field, enabling sub‐picosecond charge separation and efficient multi‐electron accumulation. This structure–dynamics–performance relationship establishes a versatile design strategy for high‐performance organic ...
Ying‐Xin Qiao   +11 more
wiley   +1 more source

Flexoelectricity in Photoconversion: Fundamentals, Materials, and Outlooks

open access: yesAdvanced Science, EarlyView.
Mechanical bending of a flexible cantilever induces a strain gradient in the photoactive material. The resulting flexoelectric field couples with photovoltaic and photoconductive effects, modulating charge generation, separation, and collection. A comparative analysis of oxide perovskites, halide perovskites, and two‐dimensional materials is presented,
Xiang Huang, Feng Li, Rongkun Zheng
wiley   +1 more source

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