für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

Theoretical available values of thermal conductivity are commonly different from the experimentally obtained values. In the present work, a thermodynamic system has been considered and variations in temperature in different elements were analyzed and corresponding thermal conductivities were calculated. These values were compared and the corrected values were justified on the basis of a mathema...

The conformational structure of a series of 2,4-disubstituted pentanes (substituents F, Cl, Br, I, CN, CH3, H) has been calculated, taking account of three types of interactions: dispersion interactions, dipole-dipole interactions, and the three-fold barrier of the C-C bond. Dihedral angles have been adjusted so as to attain the local potential energy minimum for each conformer. The results of ...

We apply a semiempirical R-matrix theory to calculations of vibrational excitation and dissociative attachment in the CF3Cl molecule for electron energies below about 3 eV. We employ two sets of model parameters corresponding to two different forms of the CF3Cl − potential curve. We fi nd that our present, ab initio calculated anion curve gives vibrational excitation and dissociative attachment...

The semiempirical theories of mixtures developed by van Laar, Margules, Scatchard-Hamer, Wilson and Renon and Prausnitz are used to study the concentration fluctuations of binary liquid alloys formed among the alkali metals. Examination of the fitting capabilities of these theories leads to the conclusion that those of van Laar, Scatchard-Hamer and Renon and Prausnitz are appropriate both when ...

A semiempirical approach for calculating the bulk and surface stress is developed and presented in this work. It is based on the tight-binding method with Chadi’s total energy model. A strained system is treated as a perturbation of an unstrained system; the corresponding stress can be calculated by the resolvent Green function method. This approach is applied to an arsenic terminated Si(001)23...

The present research studies and compares the effect of participating in team sports (soccer and volleyball) and individual sports (table tennis and badminton) on depression among high school students of Khoramdareh City in the period of 2006-2007. Research method is semi-empirical and the population of the research includes 1300 high school students of which 100 students with depression (rangi...

architecture behavior, most analytical methods use hierarchical models. In [3], Adve provides a framework for parallel program performance prediction models which well characterizes most of the existing models by a hierarchy of higher and lower level models. In the higher-level component, task graphs [11, 13] are usually used to represent the task-level behavior of the program. A task graph is ...

This paper presents a multiprocessor performance prediction methodology supported by experimental measurements, which predicts the execution time of large application programs on large parallel architectures based on a small set of sample data. We propose a graph model to describe application program behavior. In order to precisely abstract an architecture model for the prediction, important an...