Microhydration of BH4–: Dihydrogen Bonds, Structure, Stability, and Raman Spectra

2017 ◽  
Vol 121 (47) ◽  
pp. 9146-9155 ◽  
Author(s):  
Yongquan Zhou ◽  
Koji Yoshida ◽  
Toshio Yamaguchi ◽  
Hongyan Liu ◽  
Chunhui Fang ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Structure Stability ◽  
Dihydrogen Bonds

Single Crystal Raman Spectra of the Phase Transition in KTCNQ

1982 ◽  
Vol 85 (1) ◽  
pp. 297-303 ◽  
Author(s):  
A. D. Bandrauk ◽  
K. D. Truong ◽  
S. Jandl
Keyword(s):  
Phase Transition ◽  
Single Crystal ◽  
Raman Spectra

Thermodynamics of dihydrogen bonds (A—H…H—B)

1998 ◽  
Vol 94 (5) ◽  
pp. 839-842
Author(s):  
MILAN REMKO
Keyword(s):  
Dihydrogen Bonds

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.

What are the ranges and basis of auxeticity in the phases of cellulose microfibrils?

2017 ◽  
Author(s):  
Akwasi Asamoah
Keyword(s):  
Bacterial Cellulose ◽  
Raman Spectra ◽  
Laser Power ◽  
Microfibrillated Cellulose ◽  
Glass Slide ◽  
Flax Fibre ◽  
Cellulose Microfibrils

<p>One sample of 1D bundle of cellulose microfibrils in the form of lignified flax fibre (0.10526 mm x 10 mm), and one 2D networks of cellulose microfibrils in the form of tunicate cellulose (0.07 mm x 5 mm x 10 mm), bacterial cellulose (0.135 mm x 5 mm x 10 mm) and microfibrillated cellulose (0.08 mm x 5 mm x 10 mm) were put on a glass slide parallel to the principal spectrometer axis. Raman spectra were measured all round in-plane under both half (in 5° steps) polarisation from 0° to 360° in extended mode between 100 cm<sup>-1</sup> and 1150 cm<sup>-1</sup> in 3 accumulations at 10s exposure and 100% laser power. The cursor was placed at the peak of the 1095 cm<sup>-1</sup> band, and intensity read.</p>

Structure, Stability and Water Adsorption on Ultra-Thin TiO2 Supported on TiN

2019 ◽  
Author(s):  
Jose Julio Gutierrez Moreno ◽  
Marco Fronzi ◽  
Pierre Lovera ◽  
alan O'Riordan ◽  
Mike J Ford ◽  
...  
Keyword(s):  
Density Functional ◽  
Water Adsorption ◽  
Chemical Potential ◽  
Energy Gap ◽  
Molecular Water ◽  
Structure Stability ◽  
Ambient Conditions ◽  
Rutile Structure ◽  
The Stability ◽  
The One

<p></p><p>Interfacial metal-oxide systems with ultrathin oxide layers are of high interest for their use in catalysis. In this study, we present a density functional theory (DFT) investigation of the structure of ultrathin rutile layers (one and two TiO<sub>2</sub> layers) supported on TiN and the stability of water on these interfacial structures. The rutile layers are stabilized on the TiN surface through the formation of interfacial Ti–O bonds. Charge transfer from the TiN substrate leads to the formation of reduced Ti<sup>3+</sup> cations in TiO<sub>2.</sub> The structure of the one-layer oxide slab is strongly distorted at the interface, while the thicker TiO<sub>2</sub> layer preserves the rutile structure. The energy cost for the formation of a single O vacancy in the one-layer oxide slab is only 0.5 eV with respect to the ideal interface. For the two-layer oxide slab, the introduction of several vacancies in an already non-stoichiometric system becomes progressively more favourable, which indicates the stability of the highly non-stoichiometric interfaces. Isolated water molecules dissociate when adsorbed at the TiO<sub>2</sub> layers. At higher coverages the preference is for molecular water adsorption. Our ab initio thermodynamics calculations show the fully water covered stoichiometric models as the most stable structure at typical ambient conditions. Interfacial models with multiple vacancies are most stable at low (reducing) oxygen chemical potential values. A water monolayer adsorbs dissociatively on the highly distorted 2-layer TiO<sub>1.75</sub>-TiN interface, where the Ti<sup>3+</sup> states lying above the top of the valence band contribute to a significant reduction of the energy gap compared to the stoichiometric TiO<sub>2</sub>-TiN model. Our results provide a guide for the design of novel interfacial systems containing ultrathin TiO<sub>2</sub> with potential application as photocatalytic water splitting devices.</p><p></p>

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