Results 141 to 150 of about 753,984 (343)
Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study
Beilstein Journal of NanotechnologyHigh mechanical strength, excellent thermal and electrical conductivity, and tunable properties make two-dimensional (2D) materials attractive for various applications.
Kamal Kumar +3 more
doaj +1 more source
Cogent Engineering, 2018 Various experimental and theoretical methods have been employed to study the effectiveness of two pyrazoline derivatives namely, 2-(4-(5-(p-tolyl)-4,5-dihydro-1H-pyrazol-3-yl)phenoxy)acetic acid (P1) and 2-(4-(5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3 ...
Hassane Lgaz +5 more
doaj +1 more source
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
wiley +1 more source
, 2021 DFT with NN, example neural networks as per "Discrete Fourier Transform with Neural Networks", VTC Fall 2021.
openaire +2 more sources
2D Magnetic and Topological Quantum Materials and Devices for Ultralow Power Spintronics
Advanced Functional Materials, EarlyView.2D magnets and topological quantum materials enable ultralow‐power spintronics by combining robust magnetic order with symmetry‐protected, Berry‐curvature‐driven transport. Fundamentals of 2D anisotropy and spin‐orbit‐coupling induced band inversion are linked to scalable growth and vdW stacking.
Brahmdutta Dixit +5 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Atomically engineered layered 2D Ti3CNTz carbonitride MXene exhibits ultrahigh heat and pressure sensitivity, enabling dual‐mode sensors with 300%–400% performance enhancement and durability for real‐time health‐monitoring interface devices. Precise nitrogen incorporation (e.g., Ti3C1.8N0.2Tz) boosts conductivity, enhancing temperature response, while ...
Debananda Mohapatra +12 more
wiley +1 more source
A General Pythonic Framework for DFT-in-DFT and WF-in-DFT Embedding
High-level quantum mechanical (QM) simulations provide accurate electronic information of chemical systems but scale unfavourably with system size, making calculations of applied systems challenging. Hierarchical quantum mechanics in quantum mechanics embedding (QM/QM) addresses this issue by localising the highly accurate electronic structure methods ...
Gabriel Bramley +4 more
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Advanced Functional Materials, EarlyView.Trace amounts of perfluoro‐1‐butanesulfonyl fluoride enables the regulation of the Zn/electrolyte interface by the generated zincophilic ─SO3H groups with long hydrophobic ─CF2 tails, which adsorb strongly onto the Zn surface, displace water molecules from the inner Helmholtz plane, and reconstruct the electrical double‐layer structure.
Dinesh Patel +3 more
wiley +1 more source
Advanced Functional Materials, EarlyView.A Complexation‐Mediated Diffusion‐Limited Growth (CMDLG) framework is established to rationalize the anisotropic growth of lead‐free perovskites. Integrating coordination chemistry with mass transport kinetics, this study theoretically derives and experimentally validates that stable iodocuprate complexes induce a diffusion‐limited regime.
Hyunmin Lee +5 more
wiley +1 more source
Advanced Functional Materials, EarlyView.The carbon cloth electrode with targeted pyridinic nitrogen doping, achieved via urea pyrolysis, effectively modulates the adsorption of Cr(II) species and enhances electron transfer, leading to significantly improved kinetics of the Cr(II)/Cr(III) reaction. The material demonstrates a high discharge capacity of 689.3 mAh and an energy efficiency of 72.
Jinfeng Yi +9 more
wiley +1 more source