A Research Note on Semi empirical and DFT Modeling of the IR Spectra of Benzoyl Peroxide Derivatives

2014 ◽  
pp. 139-148
Keyword(s):  
Ir Spectra ◽  
Benzoyl Peroxide ◽  
Research Note ◽  
Dft Modeling ◽  
Semi Empirical

DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON α-Cr2O3 (0001) SURFACE

2016 ◽  
Vol 23 (05) ◽  
pp. 1650037
Author(s):  
FRANK MALDONADO ◽  
ARVIDS STASHANS
Keyword(s):  
Density Functional Theory ◽  
Benzoyl Peroxide ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Atomic Displacements ◽  
Dft Modeling ◽  
Crystalline Surface ◽  
Adsorption Energies

Density functional theory (DFT) within the generalized gradient approximation (GGA) has been used to investigate possible adsorption configurations of benzoyl peroxide (BPO) molecule on the chromium oxide ([Formula: see text]-Cr2O[Formula: see text] (0001) surface. Two configurations are found to lead to the molecular adsorption with corresponding adsorption energies being equal to [Formula: see text]0.16 and [Formula: see text]0.48[Formula: see text]eV, respectively. Our work describes in detail atomic displacements for both crystalline surface and adsorbate as well as discusses electronic and magnetic properties of the system. The most favorable adsorption case is found when the chemical bond between one of the molecular oxygens and one of the surface Cr atoms has been formed.

Comparative study on the vibrational IR spectra of cytosine and thiocytosine by various semi-empirical quantum mechanical methods

1997 ◽  
Vol 264 (1-2) ◽  
pp. 92-100 ◽  
Author(s):  
V. Subramanian ◽  
K. Chitra ◽  
K. Venkatesh ◽  
S. Sanker ◽  
T. Ramasami
Keyword(s):  
Comparative Study ◽  
Ir Spectra ◽  
Quantum Mechanical ◽  
Mechanical Methods ◽  
Semi Empirical

Elucidation of block boundaries as the dissolution channels in hydrated cement

1978 ◽  
Vol 36 (1) ◽  
pp. 484-485
Author(s):  
N.V. Belov ◽  
U.I. Papiashwili ◽  
B.E. Yudovich
Keyword(s):  
Liquid Phase ◽  
Grain Boundaries ◽  
Benzoyl Peroxide ◽  
Phase Contrast ◽  
Active Role ◽  
Point Of View ◽  
Hardened Cement ◽  
Hydrated Cement ◽  
Hardened Cement Paste

It has been almost universally adopted that dissolution of solids proceeds with development of uniform, continuous frontiers of reaction.However this point of view is doubtful / 1 /. E.g. we have proved the active role of the block (grain) boundaries in the main phases of cement, these boundaries being the areas of hydrate phases' nucleation / 2 /. It has brought to the supposition that the dissolution frontier of cement particles in water is discrete. It seems also probable that the dissolution proceeds through the channels, which serve both for the liquid phase movement and for the drainage of the incongruant solution products. These channels can be appeared along the block boundaries.In order to demonsrate it, we have offered the method of phase-contrast impregnation of the hardened cement paste with the solution of methyl metacrylahe and benzoyl peroxide. The viscosity of this solution is equal to that of water.

Experiences With and Lessons Learned From Developing, Implementing, and Evaluating a Support Program for Older Hearing Aid Users and Their Communication Partners in the Hearing Aid Dispensing Setting

2020 ◽  
Vol 29 (3S) ◽  
pp. 638-647 ◽  
Author(s):  
Janine F. J. Meijerink ◽  
Marieke Pronk ◽  
Sophia E. Kramer
Keyword(s):  
Large Scale ◽  
Hearing Aid ◽  
Critical Discussion ◽  
Lessons Learned ◽  
Research Note ◽  
Support Program ◽  
Large Sample Size ◽  
Long Term Effects ◽  
Communication Program ◽  
Communication Partners

Purpose The SUpport PRogram (SUPR) study was carried out in the context of a private academic partnership and is the first study to evaluate the long-term effects of a communication program (SUPR) for older hearing aid users and their communication partners on a large scale in a hearing aid dispensing setting. The purpose of this research note is to reflect on the lessons that we learned during the different development, implementation, and evaluation phases of the SUPR project. Procedure This research note describes the procedures that were followed during the different phases of the SUPR project and provides a critical discussion to describe the strengths and weaknesses of the approach taken. Conclusion This research note might provide researchers and intervention developers with useful insights as to how aural rehabilitation interventions, such as the SUPR, can be developed by incorporating the needs of the different stakeholders, evaluated by using a robust research design (including a large sample size and a longer term follow-up assessment), and implemented widely by collaborating with a private partner (hearing aid dispensing practice chain).

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