This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.

Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzy

This paper presents a fuzzy logic controller for a two-tank level control system, which is a process with a dead time. The fuzzy controller is a proportional-integral (PI-like) fuzzy controller which is suitable for steady state behavior of the system. Transient behavior of the system was improved without the need for a derivative action by suitable change in the rule base of the controller. Simulation results showed the step response of the two-tank level control system when this controller was used to control this plant and the effect of the dead time on the response of the system.

BACKGROUND: Genetic skeletal abnormalities are a heterogeneous group of genetic disorders frequently presenting with disproportionate short stature. AIM OF THE STUDY: To give an idea about the frequency of genetic skeletal abnormalities, and to find out whether these disorders are really increasing in the last 16 years or not. METHODS: During the period extending from (Jan, 1st 2003-April, 1st 2007), all cases of genetic skeletal disorders referred to the Genetic Counseling Clinic, Medical City – Baghdad who were born after 1991 were included in this study as the post-war group; the pre-war group, included all cases of skeletal disorders referred prior to 1991 (Jan., 1st 1987-Jan., 1st 1990). The demographic parameters, family history of

The purpose of this research is to demonstrate the impact of deposit insurance to reduce banking risks, as banks in various countries of the world face a variety of risks that led to banking and financial crises that led to the failure and bankruptcy of many of its bank, which led to the banks to find quick and appropriate solutions to get rid of these difficulties These solutions include the use of bank deposit protection system for the many risks and sequences of crises that accompanied the Iraqi banking work of thefts, forgery, embezzlement and changing and unstable circumstances. The importance of studying the subject of research through the theoretical framework of banking risks as well as the framework of consideration In order to

Genetic algorithms (GA) are a helpful instrument for planning and controlling the activities of a project. It is based on the technique of survival of the fittest and natural selection. GA has been used in different sectors of construction and building however that is rarely documented. This research aimed to examine the utilisation of genetic algorithms in construction project management. For this purpose, the research focused on the benefits and challenges of genetic algorithms, and the extent to which genetic algorithms is utilised in construction project management. Results showed that GA provides an ability of generating near optimal solutions which can be adopted to reduce complexity in project management and resolve difficult problem

Nowadays, information systems constitute a crucial part of organizations; by losing security, these organizations will lose plenty of competitive advantages as well. The core point of information security (InfoSecu) is risk management. There are a great deal of research works and standards in security risk management (ISRM) including NIST 800-30 and ISO/IEC 27005. However, only few works of research focus on InfoSecu risk reduction, while the standards explain general principles and guidelines. They do not provide any implementation details regarding ISRM; as such reducing the InfoSecu risks in uncertain environments is painstaking. Thus, this paper applied a genetic algorithm (GA) for InfoSecu risk reduction in uncertainty. Finally, the ef

The aim of study was making comparison in some kinematics variables in (100) meter butterfly swimming to first and second ranking in championship 2003 Espana, so noticed there is no such like this study in our country in comparison study for international champions therefore not specific and scientific discovering to these advanced levels, also the researchers depend on group of kinematics variables when the comparison making and it was included (50 meter the first, 50 meter the second, the differences between the first (50) meter and the second , more over basic variables in (100) meter butterfly , after having the results and treat it statistically the researchers reaches to two conclusions which was: • Success the first rank in startin

This research aims at the possibility of rationalizing business organizations according to the strategic planning directions which have been developed to deal with many problems faced by business organizations, including the General Company for Automobile and Machinery Trade which was chosen as a research society, and several research problems were diagnosed, including an increase in the numbers of employees who constitute hidden unemployment, lack of work in the system of job specialization, and the organizational structure which is the non-application of the company to a modern administrative model. The importance of the research is that the company being investigated is a pioneer in its field of work and seeks to achieve custo