scholarly journals Elucidating the role of surface passivating ligand structural parameters in hole wave function delocalization in semiconductor cluster molecules

Nanoscale ◽  
2017 ◽  
Vol 9 (37) ◽  
pp. 14127-14138 ◽  
Author(s):  
Meghan B. Teunis ◽  
Mulpuri Nagaraju ◽  
Poulami Dutta ◽  
Jingzhi Pu ◽  
Barry B. Muhoberac ◽  
...  
Keyword(s):  
Wave Function ◽  
Structural Parameters ◽  
Bathochromic Shift ◽  
Semiconductor Cluster ◽  
Hole Wave Function

An unprecedentedly large bathochromic-shift in the optical band of (CdSe)34 SCMs is observed upon passivating their surface with hole delocalizing ligands.

Understanding the role of interface in advanced semiconductor nanostructure and its interplay with wave function overlap

Nano Research ◽  
2020 ◽  
Vol 13 (6) ◽  
pp. 1536-1543
Author(s):  
Chenyuan Cai ◽  
Yunhao Zhao ◽  
Faran Chang ◽  
Xuebing Zhao ◽  
Liting Yang ◽  
...  
Keyword(s):  
Wave Function ◽  
Semiconductor Nanostructure

scholarly journals Structure and Strength of Artificial Soils Containing Monomineral Clay Fractions

Materials ◽  
2021 ◽  
Vol 14 (16) ◽  
pp. 4688
Author(s):  
Grzegorz Jozefaciuk ◽  
Kamil Skic ◽  
Agnieszka Adamczuk ◽  
Patrycja Boguta ◽  
Krzysztof Lamorski
Keyword(s):  
Fine Particles ◽  
Structural Parameters ◽  
Fractal Dimensions ◽  
Soil Strength ◽  
Uniaxial Compression Test ◽  
Mineral Particle ◽  
Type Curve ◽  
Surface Fractal ◽  
First Time

Structure and strength are responsible for soil physical properties. This paper determines in a uniaxial compression test the strength of artificial soils containing different proportions of various clay-size minerals (cementing agents) and silt-size feldspar/quartz (skeletal particles). A novel empirical model relating the maximum stress and the Young’s modulus to the mineral content basing on the Langmuir-type curve was proposed. By using mercury intrusion porosimetry (MIP), bulk density (BD), and scanning electron microscopy (SEM), structural parameters influencing the strength of the soils were estimated and related to mechanical parameters. Size and shape of particles are considered as primary factors responsible for soil strength. In our experiments, the soil strength depended primarily on the location of fine particles in respect to silt grains and then, on a mineral particle size. The surface fractal dimension of mineral particles played a role of a shape parameter governing soil strength. Soils containing minerals of higher surface fractal dimensions (rougher surfaces) were more mechanically resistant. The two latter findings appear to be recognized herein for the first time.

scholarly journals Structural insights and evaluation of the potential impact of missense variants on the interactions of SLIT2 with ROBO1/4 in cancer progression

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Debmalya Sengupta ◽  
Gairika Bhattacharya ◽  
Sayak Ganguli ◽  
Mainak Sengupta
Keyword(s):  
Lung Cancer ◽  
Cancer Progression ◽  
Structural Parameters ◽  
Homology Modelling ◽  
Missense Variants ◽  
Potential Impact ◽  
The Impact ◽  
Structural Insights ◽  
Rigid Docking

AbstractThe cognate interaction of ROBO1/4 with its ligand SLIT2 is known to be involved in lung cancer progression. However, the precise role of genetic variants, disrupting the molecular interactions is less understood. All cancer-associated missense variants of ROBO1/4 and SLIT2 from COSMIC were screened for their pathogenicity. Homology modelling was done in Modeller 9.17, followed by molecular simulation in GROMACS. Rigid docking was performed for the cognate partners in PatchDock with refinement in HADDOCK server. Post-docking alterations in conformational, stoichiometric, as well as structural parameters, were assessed. The disruptive variants were ranked using a weighted scoring scheme. In silico prioritisation of 825 variants revealed 379 to be potentially pathogenic out of which, about 12% of the variants, i.e. ROBO1 (14), ROBO4 (8), and SLIT2 (23) altered the cognate docking. Six variants of ROBO1 and 5 variants of ROBO4 were identified as "high disruptors" of interactions with SLIT2 wild type. Likewise, 17 and 13 variants of SLIT2 were found to be "high disruptors" of its interaction with ROBO1 and ROBO4, respectively. Our study is the first report on the impact of cancer-associated missense variants on ROBO1/4 and SLIT2 interactions that might be the drivers of lung cancer progression.

scholarly journals The Role of Substitution in the Apex Position of the Bent-Core on Mesomorphic Properties of New Series of Liquid Crystalline Materials

Crystals ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 735 ◽  
Author(s):  
Helena Skopalová ◽  
Petr Špaček ◽  
Václav Kozmík ◽  
Jiří Svoboda ◽  
Vladimíra Novotná ◽  
...  
Keyword(s):  
Liquid Crystalline ◽  
Structural Parameters ◽  
Phase Identification ◽  
Crystalline Materials ◽  
X Ray ◽  
Alkyl Chains ◽  
Calorimetric Measurements ◽  
Liquid Crystalline Materials ◽  
Mesomorphic Properties

We present the synthesis and mesomorphic properties of the new series of bent-core liquid crystals based on 3-hydroxybenzoic acid bearing a lateral substituent in the apex position. Four different substituents of various sizes and electronic properties have been used. We have found that only compounds substituted with fluorine are mesogenic and exhibit one mesophase, whose type differs when prolonging the terminal alkyl chain. For homologues with shorter alkyl chains (octyl, decyl), a columnar B1-type of a mesophase was observed, while materials with longer terminal chains (dodecyl, tetradecyl) exhibited a switchable lamellar SmCAPA phase. Calorimetric measurements, texture observations under a polarizing microscope were performed and electro-optical properties studied. Additionally, dielectric measurements were realized to characterize the molecular dynamics in the SmCAPA phase. All mesogenic compounds were further studied by X-ray measurements to confirm phase identification and obtain more information about their structural parameters.

On the Role of the Pauli Antisymmetry Principle in Pericyclic Reactions

1997 ◽  
Vol 52 (10) ◽  
pp. 727-738
Author(s):  
Michael C. Böhm ◽  
Johannes Schütt
Keyword(s):  
Wave Function ◽  
Ground State ◽  
Statistical Difference ◽  
Pericyclic Reactions ◽  
Electron Systems ◽  
Electronic Wave Function ◽  
Quantum Statistical ◽  
Definition Of ◽  
Electronic Ground

Abstract In the present work we discuss the role of the Pauli antisymmetry principle (PAP) in synchronous pericyclic reactions. These reactions are allowed in the electronic ground state whenever the PAP does not act as a quantum constraint in the transition state. The possible suppression of the influence of the PAP is a peculiarity of π electron systems. The PAP is a hidden (= deactivated) variable in the π electron subspace of polyenes and (4n + 2) annulenes (n = 0, 1, 2,...). In 4n annulenes (n = 1, 2, 3,...) it leads to minority signs in the kinetic hopping matrix of the π electronic wave function and thus to an energetic destabilization. The quantum statistical difference between the above families of π systems renders possible a microscopical definition of the quantities “aromaticity” and “antiaromaticity”. The sign behaviour of the kinetic hopping elements is used in the discussion of pericyclic reactions. The present quantum statistical description of these reactions is related to the Dewar-Zimmermann and Woodward-Hoffmann rules.

The Role of Au Doping on the Structural and Optical Properties of Cu2O Films

2019 ◽  
Vol 58 ◽  
pp. 49-67 ◽  
Author(s):  
Emine Güneri
Keyword(s):  
Optical Properties ◽  
Crystal Size ◽  
Structural Parameters ◽  
Lattice Parameter ◽  
Skin Depth ◽  
X Ray Diffraction ◽  
Structural And Optical Properties ◽  
Polycrystalline Form ◽  
Doping Ratio

The changes in structural and optical properties of the Cu2O films obtained on the glass with different concentrations of Au by the chemical bath method were studied in this work. Lattice parameter, crystal size, preferential orientation and surface tension of the films were calculated using X-ray diffraction data which showed that all of the films were in polycrystalline form. It was determined that the structural parameters of all films were changed with the doping ratio. The surface morphology of the films was imaged using a field emission scanning electron microscope. The optical properties of the films were discovered using the optic spectrometer. Changes in the optical properties were discovered as a function of Au ratio. It was determined that the energy band gap value (2.12 eV-2.02 eV), the refractive index, the extinction coefficient, the real and dielectric coefficients, the optical conductivity, and the skin depth of films varied with Au doping ratio.

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