Revisiting the reaction energetics of the CH3O˙ + O2 (3Σ−) reaction: the crucial role of post-CCSD(T) corrections

2019 ◽  
Vol 21 (12) ◽  
pp. 6559-6565 ◽  
Author(s):  
Subhasish Mallick ◽  
Amit Kumar ◽  
Pradeep Kumar
Keyword(s):  
Ab Initio ◽  
Barrier Height ◽  
Crucial Role ◽  
Reaction Energy ◽  
High Level

The CH3O˙ + O2 reaction has been studied by means of high level ab initio calculations to predict the reaction energy and barrier height with chemical accuracy.

On the role of the termolecular reactions 2O2 + H2 → 2HO2 and 2O2 + H2 → H + HO2 + O2 in formation of the first radicals in hydrogen combustion: ab initio predictions of energy barriers

2017 ◽  
Vol 19 (3) ◽  
pp. 2175-2185 ◽  
Author(s):  
M. Monge-Palacios ◽  
Homayoon Rafatijo
Keyword(s):  
Ab Initio ◽  
Barrier Height ◽  
Hydrogen Combustion ◽  
Initial Reaction ◽  
Energy Barriers

We have identified a new initial reaction in hydrogen combustion with a low barrier height and thus competitive: 2O2 + H2 → 2HO2.

scholarly journals Zakrystia jako przestrzeń przygotowania do liturgii na przykładzie zakrystii bazyliki św. Franciszka z Asyżu w Krakowie

2019 ◽  
Author(s):  
Rafał Maria Antoszczuk
Keyword(s):  
Crucial Role ◽  
Theological Interpretation ◽  
High Level ◽  
The Church ◽  
Francis Of Assisi

Vestry as a space of preparation for liturgy on the example of the church of St. Francis of Assisi in Krakow The topic of the following article is “Vestry as a space of preparation for liturgy on the example of the church of St. Francis of Assisi in Krakow“. The author, besides histor-ical issues concerning the vestry and the process of building the discussed Franciscan vestry, shows it as an example of the integral part of a church, used by the priest and acolytes for preparation for celebration of liturgy, as well as a place for storage of church equipment and liturgical books. The antique furnishings and decorations of a place that allow to prepare for the liturgy should help emphasizing the crucial role of celebration. The presented paper, besides theological interpretation, underlines the sanctity and dignity of a vestry, which always should present the high level of furnish-ings and decorations, what nowadays is misunderstood, underestimated and ignored when organizing the church both by architects and priests themselves.

Torsional barrier height of HC(S)SH: high level ab initio study

2004 ◽  
Vol 676 (1-3) ◽  
pp. 115-117 ◽  
Author(s):  
Mohammad Solimannejad ◽  
Masoud Haratian
Keyword(s):  
Ab Initio ◽  
Barrier Height ◽  
Ab Initio Study ◽  
Torsional Barrier ◽  
High Level

Surfactant-Mediated Si/Ge Epitaxial Crystal Growth

1996 ◽  
Vol 448 ◽  
Author(s):  
Eunja Kim ◽  
Chan Wuk OH ◽  
Young Hee Lee
Keyword(s):  
Molecular Dynamics ◽  
Crystal Growth ◽  
Ab Initio ◽  
Crucial Role ◽  
Flat Surface ◽  
Exchange Process ◽  
Epitaxial Crystal Growth

AbstractWe investigate the kinetic role of a surfactant in the epitaxial Si/Ge crystal growth using ab initio molecular dynamics approach. We examine the previously suggested dimer-exchange mechanisms and find that kinetics plays a crucial role in determining the exchange process. We further find that the diffusion of adatoms on an island in the presence of a surfactant is quite different from the dimer-exchange process on a flat surface.

High-level ab initio study of the N+(3P)+SH2reactions in the gas phase: Role of spin-forbidden pathways

2001 ◽  
Vol 86 (1) ◽  
pp. 130-137
Author(s):  
Fatima Ijjaali ◽  
Manuel Alcamí ◽  
Otilia Mó ◽  
Manuel Yáñez
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study ◽  
High Level
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