Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C₂₄, reduced graphene oxide (rGO) C₂₄O₅and interaction between C₂₄O₅and NO₂gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em

Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo₂N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (

Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

The roots of international relations: peace or war: A critical review A great debate has taken place about international relations between scholars concerning peace and War .The concept of root is matched with that of exception. And the importance of the research lies in the ensuing results in the report about the legitimacy of war and the space it holds, so if the origin of international relation is war .the obstacles against it are going to decrease .and if the origin lies in peace then the dimension of its legitimacy will narrow. key words: international relation –peace-war. Résumé : L’Origine des relations internationales : guerre ou paix : révisions critiques L’origine des relations internationales entre guerre et paix, a s

الأحكام القانونية للجرف القاري في القانون الدولي

The first thing that comes to mind is the highly important question of whether there were some effects of human behavior and its fluctuations on the theories of the efficient market and the contemporary investment portfolio. According to what has been said by the proponents of these two theories; when the optimal return is realized, the efficiency of the market is achieved in terms of perfect information on prices and risk that supposed to be predetermined in a rational way.

he other question that imposed here is “at what time people should be rational in their investments in the security markets ?”. This means that investors are rational for their efforts devoted to utility maximization, which are p

Basic orientation is to look at identifying conceptual perspective to market self-research and descriptive, as has the marketing theme for the same attention in the practical side before endo scopic In recent years, is marketing an integrated and holistic included many areas not limited to the marketing of goods and services, and even included the marketing of religion, politics and individuals for themselves, as the awareness and concepts that seep into the soul of man from its inception until his arrival to the stage of owning a level of skills or expertise, scientific or all of those things degrees mixed with ambition and aspiration for self-realization takes way to search for opportunities or created, often observe individual

This study examines the impact of adopting International Financial Reporting Standards (IFRS) on the value of economic units. Given the global push toward standardization of financial reporting to enhance financial statement transparency, comparability, and reliability, this research seeks to understand the implications of these standards for economic valuation within a region characterized by its unique economic and regulatory challenges. A questionnaire was distributed to 86 Iraqi academics specializing in economics, accounting, and finance to collect their views on the impact of adopting international financial reporting standards. Through careful statistical analysis, the study concluded that applying international financial reporting s