The main objective of this thesis is to provide a deeper understanding of the charge transport phenomena occuring in molecular crystals. The focus is on the stability and the dynamics of the polaron as the charge carrier. To achieve this goal, a series of numerical calculations are performed using the semi-emprical "Holstien-Peierls" model. The model considers both intra(Holstein) and inter(Pei...

In addition to being endogenous, a circadian system must be able to communicate with the outside world and align its rhythmicity to the environment. As a result of such alignment, external Zeitgebers can entrain the circadian system. Entrainment expresses itself in coinciding periods of the circadian oscillator and the Zeitgeber and a stationary phase difference between them. The range of perio...

The aim of this paper is a theoretical study of a cache system in order to find a way for optimization of proxy systems and to modernize construction principles. Two types of the correlations, Zipf-like distribution and normalizing conditions, play a role of fundamental laws. Corresponding system of equations allows to describe basic effects like ratio between construction parts, steady-state p...

The aim of this paper is a theoretical study of a cache system in order to optimize proxy cache systems and to modernize construction principles including prefetching schemes. Two types of correlations, Zipf-like distribution and normalizing conditions, play a role of the fundamental laws. A corresponding system of equations allows to describe the basic effects like ratio between construction p...

in present study, the density functional theory (dft-b3lyp) method with svp basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2h-tetrazolato-n2) tetraammine cobalt (iii) perchlorate (bncp) as powerful explosives at 298.15 k temperature and 1 atmosphere pressure. and also, natural bond orbital (nbo) population analysis an...

In this study, catalyst of rutile titanium dioxide nanoparticles (rTiO2-NP) has been investigated for the removal and reduction of unburned hydrocarbons as benzopyran. To evaluate and calculate the thermodynamic properties of this aim, pollutants are closed to the nanoparticles and converted them into other products and the carbon dioxide molecules are simulated in the 12th steps. The geometric...