scholarly journals Computational Study on the Structure, Stability, and Electronic Feature Analyses of Trapped Halocarbons inside a Novel Bispyrazole Organic Molecular Cage

ACS Omega ◽  
2021 ◽  
Author(s):  
Sarvesh Kumar Pandey
Keyword(s):  
Computational Study ◽  
Structure Stability ◽  
Electronic Feature

scholarly journals Experimental and Computational Analysis of MnO2@V2C-MXene for Enhanced Energy Storage

Nanomaterials ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 1707
Author(s):  
Mahjabeen Fatima ◽  
Syedah Afsheen Zahra ◽  
Saleem Ayaz Khan ◽  
Deji Akinwande ◽  
Jan Minár ◽  
...  
Keyword(s):  
Energy Storage ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculation ◽  
Lattice Parameter ◽  
Max Phase ◽  
Spatial Distance ◽  
Precipitation Method ◽  
Structure Stability ◽  
Theory Calculation

Herein, we studied the novel and emerging group of 2D materials namely MXene along with its nanocomposites. This work entails detailed experimental as well as computational study of the electrochemical behavior of vanadium carbide (V2CTx) MXene and MnO2-V2C nanocomposite with varying percentages of MnO2. A specific capacitance of 551.8 F/g was achieved for MnO2-V2C nanocomposite in 1 M KOH electrolyte solution, which is more than two times higher than the gravimetric capacitance of 196.5 F/g obtained for V2C. The cyclic stability achieved for the MnO2-V2C nanocomposite resulted in a retentivity of 96.5% until 5000 cycles. The c-lattice parameter achieved for MXene is 22.6 Å, which was 13.01 Å for MAX phase. The nanocomposite resulted in a c-lattice parameter of 27.2 Å, which showed that the spatial distance between the MXene layers was efficiently obtained. The method of wet etching was used for the preparation of pristine MXene and the liquid phase precipitation method was opted for the synthesis of the MnO2-V2C nanocomposite. Density functional theory calculation was exercised so as to complement the experimental results and to understand the microscopic details, such as structure stability and electronic structure. The current report presents a comprehensive experimental and computational study on 2D MXenes for future energy storage applications.

scholarly journals Structure, Stability, and Mechanical Properties of Boron-Rich Mo–B Phases: A Computational Study

2020 ◽  
Vol 11 (7) ◽  
pp. 2393-2401 ◽  
Author(s):  
Dmitry V. Rybkovskiy ◽  
Alexander G. Kvashnin ◽  
Yulia A. Kvashnina ◽  
Artem R. Oganov
Keyword(s):  
Mechanical Properties ◽  
Computational Study ◽  
Structure Stability

scholarly journals A computational study on structure, stability and bonding in Noble Gas bound metal Nitrates, Sulfates and Carbonates (Metal = Cu, Ag, Au)

2016 ◽  
Vol 128 (10) ◽  
pp. 1537-1548 ◽  
Author(s):  
MANAS GHARA ◽  
SUDIP PAN ◽  
JYOTIRMOY DEB ◽  
ANAND KUMAR ◽  
UTPAL SARKAR ◽  
...  
Keyword(s):  
Computational Study ◽  
Noble Gas ◽  
Structure Stability ◽  
Metal Nitrates

Development and Psychometric Evaluation of a Revised Sense of Coherence Scale

2018 ◽  
Vol 34 (3) ◽  
pp. 206-215 ◽  
Author(s):  
Rahel Bachem ◽  
Andreas Maercker
Keyword(s):  
Posttraumatic Growth ◽  
Factor Structure ◽  
Sense Of Coherence ◽  
Psychological Health ◽  
Psychometric Evaluation ◽  
Health Indicators ◽  
Structure Stability ◽  
Confirmatory Factor Analyses ◽  
Reliability Factor ◽  
Two Samples

Abstract. The present study introduces a revised Sense of Coherence (SOC) scale, a new conceptualization and operationalization of the resilience indicator SOC. It outlines the scale development and aims for testing its reliability, factor structure, and validity. Literature on Antonovsky’s SOC (SOC-A) was critically reviewed to identify needs for improving the scale. The scale was investigated in two samples. Sample 1 consisted of 334 bereaved participants, Sample 2 of 157 healthy controls. The revised SOC Scale, SOC-A, and theoretically relevant questionnaires were applied. Explorative and confirmatory factor analyses established a three-factor structure in both samples. The revised SOC Scale showed significant but discriminative associations with related constructs, including self-efficacy, posttraumatic growth, and neuroticism. The revised measure was significantly associated with psychological health indicators, including persistent grief, depression, and anxiety, but not to the extent as the previous SOC-A. Stability over time was sufficient. The study provides psychometric support for the revised SOC conceptualization and scale. It has several advantages over the previous SOC-A scale (unique variance, distinct factor structure, stability). The scale could be used for clinical and health psychological testing or research into the growing field of studies on resilience over the life span.

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