Results 81 to 90 of about 1,493,686 (274)

Gradient‐Conductivity Architecture Enables Synchronous Enhancement of Sensitivity and Detection Range in Multifunctional All‐Paper Sensors

Advanced Functional Materials, EarlyView.
A gradient‐engineered all‐paper sensor is fabricated by integrating MXene and in situ grown AgNPs within hierarchical cellulose networks. The device breaks the sensitivity–detection range trade‐off through cascaded conductive pathways, enabling ultrahigh pressure sensitivity, humidity–pressure decoupled dual‐mode sensing, and outstanding EMI shielding,
Ao Li, Jun Xu, Dezhong Xu, Zhaohui Zhang, Jiyi Li, Daxian Cao, Kefu Chen, Mizi Fan   +7 more
wiley   +1 more source

Extracting Information about Chemical Bonding from Molecular Electron Densities via Single Exponential Decay Detector (SEDD)

CHIMIA, 2013
The recently introduced molecular descriptor (Single Exponential Decay Detector - SEDD) [P. de Silva, J. Korchowiec, T. A. Wesolowski, ChemPhysChem 2012, 13, 3462] is used to visualize bonding patterns in molecules.
Piotr de Silva, Jacek Korchowiec, Nirmal Ram J. S., Tomasz A. Wesolowski   +3 more
doaj   +1 more source

Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT

, 2019
Reliable prediction of the properties of nanosystems with radical nature has been tremendously challenging for common computational approaches. Aiming to overcome this, we employ thermally-assisted-occupation density functional theory (TAO-DFT) to ...
Qing Deng (32843), Jeng-Da Chai (1603681)   +1 more
core   +1 more source

Engineering Local Polar Frustration in Lead‐Free Dielectric Ceramics for Ultrahigh Normalized Energy Storage Performance

Advanced Functional Materials, EarlyView.
Local polar frustration is engineered to stabilize an ergodic relaxer through nanoscale multiphase coexistence, suppressing long‐range ferroelectric order while preserving high polarization. This strategy delivers ultrahigh low‐field normalized energy density (Wa >0.020 mC cm−2), exceptional thermal stability, and a transferable design principle for ...
Hareem Zubairi, Muhammad Wasim, Songhao Fu, Xiaojiao Liu, Annette K Kleppe, Zhilun Lu, Antonio Feteira, Diming Xu, Joseph C.A. Prentice, Ge Wang   +9 more
wiley   +1 more source

The Nitrilimine–Alkene Cycloaddition Regioselectivity Rationalized by Density Functional Theory Reactivity Indices

Molecules, 2017
Conventional frontier molecular orbital theory is not able to satisfactorily explain the regioselectivity outcome of the nitrilimine–alkene cycloaddition.
Giorgio Molteni, Alessandro Ponti
doaj   +1 more source

Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT

, 2022
Excited-state absorption (ESA) spectra of π-conjugated compounds are frequently calculated by (quadratic response) time-dependent density functional theory, (QR) TD-DFT, often giving a reasonable representation of the experimental results despite the ...
Begoña Milián-Medina (1295832), Eliezer Fernando Oliveira (3991982), Daniel Roca-Sanjuán (1352694), Juan Carlos Roldao (8375484), Johannes Gierschner (1295835)   +4 more
core   +1 more source

Exchange‐Coupled Two‐Dimensional MOFs

Advanced Functional Materials, EarlyView.
Graphene mediates ferromagnetic coupling between two‐dimensional metal‐organic frameworks and cobalt. Fe‐tetracyanobenzene develops a remanent magnetic response whose orientation follows the cobalt magnetization direction and persists up to room temperature, whereas Ni‐TCNB remains only field‐polarized.
Iulia Cojocariu, Pierluigi Gargiani, Manuel Valvidares, Frederik Schirdewahn, Matthias Muntwiler, Matteo Jugovac   +5 more
wiley   +1 more source

Reshaping Antioxidant Activity via Photoisomerization: A Comparative Theoretical Study of Pterostilbene and Resveratrol

Antioxidants
This study elucidates the regulatory mechanisms of methoxy substitution and photoexcitation on the antioxidant properties of pterostilbene (PTE) versus resveratrol (RES), employing a combined approach of multi-reference calculations, density functional ...
Lei Wang, Chaofan Sun
doaj   +1 more source

Structure determination of Au on Pt(111) surface:LEED, STM and DFT Study [PDF]

, 2015
Low-energy electron diffraction (LEED), scanning tunneling microscopy (STM) and density functional theory (DFT) calculations have been used to investigate the atomic and electronic structure of gold deposited (between 0.8 and 1.0 monolayer) on the Pt(111)
Paweł Jóźwik, Aleksander Krupski, Moors, Marco, Tomasz Kobiela, Jóźwik, Paweł, Marco Moors, Kobiela, Tomasz, Krupski, Aleksander, Katarzyna Krupski, Krupski, Katarzyna   +9 more
core   +1 more source

Preferential Interfacial Engineering of Hydrogels via Interdigitated Nanoparticle Assembly

Advanced Functional Materials, EarlyView.
Robust surface functionalization of hydrogel surfaces is performed via interdigitated metal nanoparticle assembly, inducing strong affinity with the hydrogel matrix. The partially exposed nanoparticle domains act as interfacial nanobridges that mediate both chemical and physical bonding with diverse materials, including small molecules, fluorous ...
Hyeonjin Kim, Hyeseoung Lim, Ji Min Lee, Heeyeon Kang, Yongkwon Song, Woojae Chang, So‐Jin Park, Jin Yoo, Atsushi Hozumi, Jinhan Cho, Jongkuk Ko, Sanghyuk Wooh   +11 more
wiley   +1 more source