In-Depth Theoretical Investigations of Borazine’s Aromaticity: Tailoring Electron Delocalization through Substituent Effects [PDF]
MoleculesThe current study investigates the influence of several R substituents (e.g., Me, SiH3, F, Cl, Br, OH, NH2, etc.) on the aromaticity of borazine, also known as the “inorganic benzene”.
Alex-Cristian Tomut +2 more
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Enhancing π-Delocalization and Suppressing Traps via Doping in Electron Transport Materials for Efficient Semitransparent Organic Photovoltaics [PDF]
Nano-Micro LettersHighlights High-performance semitransparent organic photovoltaics (STOPVs) with decreased electrical loss were fabricated via introducing lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) to electron transport layer (ETL).
Yating Mo +10 more
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Ultrafast electron energy-dependent delocalization dynamics in germanium selenide
Communications Physics, 2021 The ability to gather experimental access to the kinetics of charge carriers is central in semiconductor physics. The authors utilize hard x-ray radiation from a synchrotron source to probe the charge transfer dynamics in the attosecond regime in layered
Zhesheng Chen +8 more
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Electronic Delocalization and Biochemical Evolution [PDF]
Nature, 1962 MANY authors have noticed the properties of π-electron delocalization in one or another group of biomolecules. We tried to quote as many of them as we knew about in our article to which Prof. Lemberg refers. What we considered as being a hitherto unnoticed aspect of biochemistry is the general observation that “all the essential biomolecules which are ...
B, PULLMAN, A, PULLMAN
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Localized–delocalized electron quantum phase transitions [PDF]
Physics-Uspekhi, 2008 27 pages, 20 ...
Gantmakher, V. F., Dolgopolov, V. T.
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'Measuring' Electron Delocalization in π-Conjugated Systems
CHIMIA, 2005 For the design of donor/acceptor functionalized π-conjugated compounds, electron delocalization is a widely used concept to make structure–property predictions.
Maurizio Bruschi +2 more
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Delocalization of electron states in n-Si at low temperatures
Доклады Белорусского государственного университета информатики и радиоэлектроники, 2020 We report on the electric transport properties of Si heavily doped with Sb in the temperature range of 1.9 - 3.0 K and at current density of J < 0.2 A/cm2.
A. L. Danilyuk +3 more
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Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U [PDF]
, 2016 Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise linear behavior ...
Gani, Terry Z. H., Kulik, Heather J.
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Quantifying solvated electrons' delocalization
Physical Chemistry Chemical Physics, 2015 The electron delocalization range EDR(r;uav) (left) captures the spin density (right) of an electron delocalized over uav = 5.77 Å on the surface of an (H2O)20− cluster.
Benjamin G, Janesko +2 more
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Advanced Science, 2023 Interlayer interactions in two dimensional (2D) materials promote catalytic performance but often depend on the transport of inter rather than intralayer electrons.
Yuan Li +7 more
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