Tailoring p‐Orbital Electron Delocalization Induced by Sulfur Defect Engineering for Enhancing Photoelectrochemical Water Splitting Performance
Sign Up to like & getrecommendations! Published in 2025 at "Advanced Energy Materials"
DOI: 10.1002/aenm.202403752
Abstract: Indium sulfide (In2S3) as water splitting photocatalyst has been broadly investigated due to its narrow bandgap (2.0–2.3 eV) and optimized opto‐electronic properties. However, In2S3 still suffers from a rapid photogenerated charge carrier recombination rate. In… read more here.
Keywords: defect engineering; water; electron delocalization; water splitting ... 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
Attractive Electron Delocalization Behavior of FeCoMoPB Amorphous Nanoplates for Highly Efficient Alkaline Water Oxidation.
Sign Up to like & getrecommendations! Published in 2022 at "Small"
DOI: 10.1002/smll.202204135
Abstract: The rational design of high-performance and cost-effective electrocatalysts to overcome the kinetically sluggish water oxidation reaction is a grand challenge in water electrolysis. Transitional metals with incompletely filled d orbitals are expected to have intrinsic… read more here.
Keywords: water oxidation; water; electron delocalization; fecomopb amorphous ... See more keywords
Spherical aromaticity and electron delocalization in $${\text{C}}_8$$C8 and $${\text{B}}_4{\text{N}}_4$$B4N4 cubic systems
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2387-9
Abstract: The electronic structure of the two isoelectronic species $${\text{C}}_8$$C8 and $${\text{B}}_4{\text{N}}_4$$B4N4 has been studied at several ab initio levels (Hartree–Fock, CASSCF, CASPT2, and coupled cluster). For both systems, the total position spread tensor and the… read more here.
Keywords: text b4n4; text; electron delocalization; text text ... 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
Long-Range Charge Transport Facilitated by Electron Delocalization in MoS2 and Carbon Nanotube Heterostructures
Sign Up to like & getrecommendations! Published in 2025 at "ACS Nano"
DOI: 10.1021/acsnano.4c12858
Abstract: Controlling charge transport at the interfaces of nanostructures is crucial for their successful use in optoelectronic and solar energy applications. Mixed-dimensional heterostructures based on single-walled carbon nanotubes (SWCNTs) and transition metal dichalcogenides (TMDCs) have demonstrated… read more here.
Keywords: transport; charge transport; electron delocalization; charge ... See more keywords
Nonmelting Disordering Facilitated by Electron Delocalization.
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DOI: 10.1021/acsnano.5c00755
Abstract: Disordering atomic structures offers a functionality hardly expected in ordered states, including phase-change memory and photonic computing, offering the potential to renovate von Neumann architecture for neuromorphic engineering with low latency. However, significant energy consumption… read more here.
Keywords: nonmelting disordering; facilitated electron; electron delocalization; disordering facilitated ... See more keywords
Full Electron Delocalization across the Cluster in 1,12-bisBMes2-p-carborane Radical Anion.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.4c03873
Abstract: Conjugation between three-dimensional (3D) carboranes and the attached substituents is commonly believed to be very weak. In this paper, we report that reducing 1,12-bis(BMes2)-p-carborane (B2pCab) with one electron gives a radical anion with a centrosymmetric… read more here.
Keywords: radical anion; carborane; electron delocalization;
Fingerprints of Through-Bond and Through-Space Exciton and Charge π-Electron Delocalization in Linearly Extended [2.2]Paracyclophanes.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.6b12520
Abstract: New stilbenoid and thiophenic compounds terminally functionalized with donor-donor, acceptor-acceptor, or donor-acceptor moieties and possessing a central [2.2]paracyclophane unit have been prepared, and their properties interpreted in terms of through-bond and through space π-electron delocalization… read more here.
Keywords: delocalization; bond; charge; electron delocalization ... See more keywords
Electron delocalization in a 2D Mott insulator
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DOI: 10.1038/s41467-024-54747-4
Abstract: The prominent role of electron-electron interactions in two-dimensional (2D) materials is at the origin of a great variety of fermionic correlated states reported in the literature. Artificial van der Waals heterostructures comprising single layers of… read more here.
Keywords: mott insulator; delocalization mott; electron delocalization; mott ... See more keywords
Visualizing electron delocalization in contorted polycyclic aromatic hydrocarbons
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Science"
DOI: 10.1039/d1sc03368a
Abstract: Electron delocalization in contorted polycyclic aromatic hydrocarbon (PAH) molecules was examined through 3D isotropic magnetic shielding (IMS) contour maps built around the molecules using pseudo-van der Waals surfaces. read more here.
Keywords: visualizing electron; delocalization contorted; contorted polycyclic; electron delocalization ... See more keywords