Results 31 to 40 of about 223,340 (161)

Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules

AIP Advances, 2017
The nature of the electron density localization in a MoS2 monolayer under 0 % to 11% tensile strain has been systematically studied by means of a localized electron detector function and the Quantum Theory of atoms in molecules.
Yosslen Aray
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Electron Microscopy Techniques for Investigating Structure and Composition of Hair-Cell Stereociliary Bundles

Frontiers in Cell and Developmental Biology, 2021
Hair cells—the sensory cells of the vertebrate inner ear—bear at their apical surfaces a bundle of actin-filled protrusions called stereocilia, which mediate the cells’ mechanosensitivity.
Maryna V. Ivanchenko, Artur A. Indzhykulian, David P. Corey   +2 more
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Perubahan Panjang Lokalisasi dan Kerapatan Keadaan Elektron pada Molekul DNA Poli(dA)-Poli(dT) Karena Medan Magnet

Jurnal Fisika Flux, 2018
The localization length and the Density Of State (DOS) of electron in a Poly(dA)-Poly(dT) DNA molecule at two temperatures have been calculated for several values of magnetic field. The calculation are carried out on a DNA molecule model that consists of
Efta Yudiarsah, Andi Muhammad Risqi
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The Mechanism of Boron–Carbon Bond Formation in the DA Reaction of the Pyridine Adduct of Borabenzene with Acetylene: A Topological Analysis of the ELF Function and Catastrophe Theory

Molecules
The mechanism of the DA cycloaddition reaction between the pyridine adduct of borabenzene and acetylene has been investigated using topological analysis of the electron localization function (ELF) and catastrophe theory (bonding evolution theory, BET ...
Slawomir Berski
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Deciphering the Molecular Mechanism of Intramolecular Reactions from the Perspective of Bonding Evolution Theory

Physchem, 2022
The molecular mechanisms of three intramolecular rearrangements (I, the rearrangement of allyloxycycloheptatriene to yield tricyclic ketones; II, the cycloaddition of a nitrone-alkene to render two tricyclic isoxazolidines; and III, the decomposition of ...
Abel Idrice Adjieufack, Juan Andrés, Mónica Oliva, Vicent Sixte Safont   +3 more
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Density Functional Theory Analysis of Interatomic Force and Frontier Orbital Composition of Cluster ConMoS(n＝1-5)

Taiyuan Ligong Daxue xuebao
Purposes In order to obtain additional microstructural information on the ConMoS(n＝1-5) cluster and establish a theoretical foundation for subsequent investigations of its electronic properties and catalytic performance, the atomic interaction ...
WANG Zhiyao, FANG Zhigang, WANG Jie, LIU Li’e, MAO Zhilong, WU Tinghui, SONG Jia   +6 more
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Nan@Tetracyanoethylene (n=1-4) systems: Sodium salt vs Sodium electride [PDF]

Chemical Review and Letters, 2020
Electrides are interesting and promising materials with cavity-trapped electrons which can be used as source of electron donor in different systems. Hereby, we have explored the possible formation of electride materials based on tetracyanoethylene (TCNE)
Navid Salehi, Esmail Vessally, ladan edjlali, Ibon Alkorta, Moosa Eshaghi   +4 more
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Intramolecular Versus Intermolecular Diels–Alder Reactions: Insights from Molecular Electron Density Theory

Molecules
The intramolecular Diels–Alder (IMDA) reactions of four substituted deca-1,3,9-trienes and one N-methyleneocta-5,7-dien-1-aminium with different electrophilic/nucleophilic activations have been studied within the Molecular Electron Density Theory (MEDT ...
Luis R. Domingo, Patricia Pérez
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Thermoelectric properties of Mott insulator with correlated hopping at microdoping

Condensed Matter Physics, 2020
An influence of the localization of itinerant electrons induced by correlated hopping on the electronic charge and heat transport is discussed for the lightly doped Mott insulator phase of the Falicov-Kimball model.
D.A. Dobushovskyi, A.M. Shvaika
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Analysis of Local and Global Aromaticity in Si₃C₅ and Si₄C₈ Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon

Chemistry, 2021
The minimum energy structures of the Si3C5 and Si4C8 clusters are planar and contain planar tetracoordinate carbons (ptCs). These species have been classified, qualitatively, as global (π) and local (σ) aromatics according to the adaptive natural density
Juan J. Torres-Vega, Diego R. Alcoba, Ofelia B. Oña, Alejandro Vásquez-Espinal, Rodrigo Báez-Grez, Luis Lain, Alicia Torre, Víctor García, William Tiznado   +8 more
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