Results 141 to 150 of about 75,155 (342)
Determination of the covalent bond dipole moments with CLPO analysis
Bulletin of Taras Shevchenko National University of Kyiv. Series: Physics and Mathematics, 2018 Basing on the orbitals localization method which provides the most accurate (in a Frobenius norm sense) approximation for the reduced one-particle density matrix of the molecule, the model is proposed for partitioning the dipole moment of the molecule into additive contributions, defined in CLPO basis.
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Chemical bond based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol [PDF]
Tomohito Amano +2 more
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Advanced Functional Materials, EarlyView.This work provides a novel interpretation of the nitrate reduction mechanism on iron oxides (FeOx) by employing constant‐potential density functional calculations and reports the design and synthesis of a robust and high‐performance Fe3O4/Fe‐N4‐C catalyst with remarkable Faradaic efficiency, current density, and stability under practical reaction ...
Qiang Zhou +8 more
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Trap‐Assisted Transport and Neuromorphic Plasticity in Lead‐Free 2D Perovskites PEA2SnI4
Advanced Functional Materials, EarlyView.An artificial retina built from lead‐free layered perovskite (PEA)2SnI4 converts light input into a persistent photocurrent and sums successive flashes over time. Micro/nanocrystals integrated on electrodes act as synapse‐like pixels that perform temporal integration directly in hardware. This in‐sensor preprocessing merges detection and computation on
Ofelia Durante +17 more
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Advanced Functional Materials, EarlyView.Strong exciton‐photon coupling is achieved by integrating porphyrin ligand‐based MOF nanoparticles in optical cavities, as evidenced by pronounced polariton branch anticrossing. The porous nature of the resonator enables precise, reversible tuning via vapor pressure, unlocking unprecedented chemical‐environment controlled dynamic polaritonic platforms ...
Beatriz de Sola‐Báez +7 more
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A chemical bond-based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol [PDF]
Tomohito Amano +2 more
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Bio‐Inspired Molecular Events in Poly(Ionic Liquids)
Advanced Functional Materials, EarlyView.Originating from dipolar and polar inter‐ and intra‐chain interactions of the building blocks, the topologies and morphologies of poly(ionic liquids) (PIL) govern their nano‐ and micro‐processibility. Modulating the interactions of cation‐anion pairs with aliphatic dipolar components enables the tunability of properties, facilitated by “bottom‐up ...
Jiahui Liu, Marek W. Urban
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Advanced Functional Materials, EarlyView.MAGTWIST: A compact magnetic rotary actuator, enabling smooth, stepless rotation, and on‐demand locking. Inspired by peristalsis, a soft polymer belt generates a traveling‐wave, enabling 270° rotation when heated. Cooling stiffens the belt, locking it in position and enabling it to withstand high loads.
Simon Frieler +3 more
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Advanced Functional Materials, EarlyView.AgCrP2S6 reveals a momentum‐indirect band edge (≈1.35 eV) and chain‐locked linear dichroism: the first direct transitions emerge at 1.6–1.8 eV for E||a. Resonant Raman and photoemission corroborate this assignment. In ACPS/graphene heterostructures, photocurrent turns on above ≈1.5 eV and follows the same polarization selection rules (anisotropy ≈0.53),
Oleksandr Volochanskyi +9 more
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