Axial Coordination Regulating Electronic Delocalization of p‐Block In−N4 Sites to Accelerate Sulfur Reduction Reaction
Sign Up to like & getrecommendations! Published in 2025 at "Advanced Functional Materials"
DOI: 10.1002/adfm.202505204
Abstract: Modulating the electron delocalization of catalysts can improve the activation and conversion capabilities of lithium polysulfides (LiPSs) in lithium‐sulfur batteries, while the precise mechanism underlying this enhancement remains unclear. Herein, a p‐block In single‐atom catalysts… read more here.
Keywords: axial coordination; sulfur reduction; accelerate sulfur; block ... See more keywords
Enhanced Exciton Delocalization in Organic Near‐Infrared Photodetectors via Solid Additive‐Mediated J‐Aggregation
Sign Up to like & getrecommendations! Published in 2025 at "Advanced Materials"
DOI: 10.1002/adma.202418844
Abstract: Near‐infrared organic photodetectors (NIR‐OPDs) have emerged as increasingly significant in optoelectronics, offering unparalleled advantages for applications in health monitoring and night vision. The development of self‐powered devices with low dark currents and enhanced NIR sensitivity… read more here.
Keywords: solid additive; enhanced exciton; exciton delocalization; aggregation ... See more keywords
Algebraic Localization–Delocalization Phase Transition in Moving Potential Wells on a Lattice
Sign Up to like & getrecommendations! Published in 2024 at "Annalen der Physik"
DOI: 10.1002/andp.202300488
Abstract: The localization and scattering properties of potential wells or barriers uniformly moving on a lattice are strongly dependent on the drift velocity, owing to a violation of the Galilean invariance of the discrete Schrödinger equation.… read more here.
Keywords: potential wells; phase transition; delocalization; localization ... See more keywords
Keto‐enol tautomerism from the electron delocalization perspective
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26858
Abstract: The equilibrium between keto and enol forms in acetylacetone and its derivatives is studied using electron delocalization indices and delocalization tensor density. We demonstrate how electron delocalization governs the equilibrium between keto and enol forms.… read more here.
Keywords: keto enol; stable enols; delocalization; electron delocalization ... See more keywords
Delocalization‐ratio analysis of 3‐center bonding in position‐space for closo‐boranes and related systems: Approaching the styx picture and beyond
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27486
Abstract: Closo‐boron hydrides BnHn2− (n = 5–12) are a conceptually well understood class of compounds. For these and a few related prototype compounds, both the local and the global picture of 3‐center bonding are extracted from position‐space quantities… read more here.
Keywords: center bonding; position space; cluster; center ... See more keywords
Boron-Doping Induced Electron Delocalization in Fluorophosphate Cathode: Enhanced Na-Ion Diffusivity and Sodium-Ion Full Cell Performance.
Sign Up to like & getrecommendations! Published in 2023 at "Small"
DOI: 10.1002/smll.202302097
Abstract: Na3 V2 (PO4 )2 O2 F (NVPOF) is widely accepted as advanced cathode material for sodium-ion batteries with high application prospects ascribing to its considerable specific capacity and high working voltage. However, challenges in the… read more here.
Keywords: delocalization; full cell; diffusivity; sodium ion ... See more keywords
Characteristics of the molecular electron density, delocalization effect and hydrogen bonding interaction of nitroxoline
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.03.125
Abstract: Abstract The density functional theoretical (DFT) calculations have been carried out at the B3LYP/6-311G(d,p) level of theory for nitroxoline monomer and dimer molecule. The dimer molecule formed between two nitroxoline subunits has the largest stability,… read more here.
Keywords: hydrogen; delocalization; characteristics molecular; density ... See more keywords
Saturated antisolvent pressure induced perylene diimide nanowires with high degree of electron delocalization
Sign Up to like & getrecommendations! Published in 2019 at "Organic Electronics"
DOI: 10.1016/j.orgel.2019.105382
Abstract: Abstract Perylene diimide (PDI) nanowires were fabricated by saturated antisolvent pressure induced method. The antisolvent facilitates PDI molecules aggregation forming clusters because of the local supersaturation at the interface. When the cluster size reaches critical… read more here.
Keywords: saturated antisolvent; pressure induced; delocalization; antisolvent pressure ... See more keywords
Entropic analysis of the localization–delocalization transition in a one-dimensional correlated lattice
Sign Up to like & getrecommendations! Published in 2020 at "Physica A: Statistical Mechanics and its Applications"
DOI: 10.1016/j.physa.2019.123350
Abstract: Abstract In this work, we apply entropic analysis to investigate and quantify the localization–delocalization transition of acoustic waves propagating in a one-dimensional binary chain. The wave propagation depends on the elasticity distribution in the chain.… read more here.
Keywords: one dimensional; delocalization; entropic analysis; localization delocalization ... See more keywords
An overview of tailoring strain delocalization for strength-ductility synergy
Sign Up to like & getrecommendations! Published in 2020 at "Progress in Materials Science"
DOI: 10.1016/j.pmatsci.2020.100675
Abstract: Abstract In this paper, we systematically proposed the strategy of tailoring strain delocalization to evade long-standing strength-ductility trade-off dilemma. The scientific contribution is to define and, for the first time, to expand the category of… read more here.
Keywords: delocalization; strength ductility; strain delocalization;
Quantifying the delocalization of surface and bulk F-centers
Sign Up to like & getrecommendations! Published in 2017 at "Surface Science"
DOI: 10.1016/j.susc.2017.01.005
Abstract: Abstract Electrons trapped in ionic crystal defects form color centers (F-centers) important in surface science, catalysis, and optoelectronic devices. We apply the electron delocalization range function (EDR) to quantify the delocalization of surface and bulk… read more here.
Keywords: bulk centers; delocalization; surface; surface bulk ... See more keywords