Results 31 to 40 of about 62,639 (186)

Subsurface oxygen defects electronically interacting with active sites on In2O3 for enhanced photothermocatalytic CO2 reduction

Nature Communications, 2022
How to effectively extract electrons from subsurface oxygen defects is challenging in heterogeneous catalysis. Here the authors demonstrate that Metallic In-embedded In2O3 nanoflake catalyst promotes the delocalization of electrons among subsurface ...
Weiqin Wei, Zhen Wei, Ruizhe Li, Zhenhua Li, Run Shi, Shuxin Ouyang, Yuhang Qi, David Lee Philips, Hong Yuan   +8 more
doaj   +1 more source

Analysis of Relationship Between Some Disazo Dyes Derived from 2,4-Dihydroxyquinoline and Its Anticancer and DNA Binding Properties by Density Functional Theory

Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi, 2021
It was studied some physical and chemical properties of 2,4-dihydroxy quinoline derivative diazo dyes by theoretical methods. Six different solvents were used to determine the solvatochromic behavior and absorption of the compounds, and the experimental ...
Nesrin Şener, Muhammet Çavuş
doaj   +1 more source

Are Metallacyclopentadienes Always Non-Aromatic?

Chemistry, 2021
Even though metallacyclopentadienes (MCPs) are among the most common metallacycles, their electron delocalization (aromaticity) has received far less attention than other metallacycles, such as metallabenzenes.
Ricardo Casiano-González, José Enrique Barquera-Lozada   +1 more
doaj   +1 more source

Electron Delocalization in Perylene Diimide Helicenes

Angewandte Chemie, 2016
AbstractWe report two new helicenes derived from the double fusion of an acene with two perylene diimide (PDI) subunits. These PDI‐helicene homologs exhibit very different structural and electronic properties, despite differing by only a single ring in the link between the PDI units.
Nathaniel J, Schuster, Daniel W, Paley, Steffen, Jockusch, Fay, Ng, Michael L, Steigerwald, Colin, Nuckolls   +5 more
openaire   +3 more sources

Effect of High Pressure on the Molecular Structure and π-Electrons Delocalization of Canthaxanthin as Revealed by Raman Spectra

Journal of Spectroscopy, 2015
The effect of high pressure on the molecular structure and π-electron delocalization of canthaxanthin was studied by in situ resonance Raman spectroscopy. Changes in the characteristic band frequency and the pressure of canthaxanthin were described.
Shun-li Ou-Yang, Nan-nan Wu, Yan-jie Tian   +2 more
doaj   +1 more source

Understanding Topological Insulators in Real Space

Molecules, 2021
A real space understanding of the Su–Schrieffer–Heeger model of polyacetylene is introduced thanks to delocalization indices defined within the quantum theory of atoms in molecules. This approach enables to go beyond the analysis of electron localization
Angel Martín Pendás, Francisco Muñoz, Carlos Cardenas, Julia Contreras-García   +3 more
doaj   +1 more source

Effective Low-Energy Model for f-Electron Delocalization

, 2010
We consider a Periodic Anderson Model (PAM) with a momentum-dependent inter-band hybridization that is strongly suppressed near the Fermi level. Under these conditions, we reduce the PAM to an effective low-energy Hamiltonian, $H_{\rm eff}$, by expanding
Al-Hassanieh, K. A., Batista, C. D., Martin, Ivar, Yang, Yi-feng   +3 more
core   +1 more source

Relationships between charge density response functions, exchange holes and localized orbitals [PDF]

, 2015
The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation-dissipation theorem of physics.
Mussard, Bastien, Ángyán, János G.
core   +3 more sources

Tris(methyl 3-oxobutanoato-κ2O,O′)aluminium(III)

Acta Crystallographica Section E, 2009
In the title compound, [Al(C5H7O3)3], three acac-type ligands (methyl 3-oxobutanoate anions) chelate to the aluminium(III) cation in a slightly distorted AlO6 octahedral coordination geometry. Electron delocalization occurs within the chelating rings.
Seik Weng Ng, T. Narasimhamurthy, S. A. Shivashankar, Gururaj M. Neelgund   +3 more
doaj   +1 more source

Combined impact of entropy and carrier delocalization on charge transfer exciton dissociation at the donor-acceptor interface

, 2016
Several models of the charge transfer exciton (CTE) have been proposed to explain its dissociation at the donor-acceptor (DA) interface. However, the underlying physics is still under debate.
Ohno, Kaoru, Ono, Shota
core   +1 more source