نتایج جستجو برای: partial charge density
تعداد نتایج: 752104 فیلتر نتایج به سال:
in the present study we search potential of pt-decorated graphene (ptg) as a new nanostructure adsorbent for nitrous oxide (n2o) using density functional theory (dft). after fully relaxation of different possible orientations of n2o-ptg complex, we distinguished two optimized configurations for this system; 1- terminal n-side of gas is oriented towards pt so that the molecule axis is perpendicu...
Studies of phenomena such as charge, orbital and spin ordering in manganite has attracted much interest in recent years. These studies have been possible from an experimental point of view by the third generation synchrotron sources. X-ray with high flux density, tunable energy and polarization can be produced in synchrotron sources. Experiments have shown a resonant in peak intensity originat...
سازند پابده در برش دره شهر شامل 260متر شیل، شیل آهکی، مارن و آهک می باشد. مطالعات انجام شده بر روی فرامینیفرهای پلانکتون منجر به شناسایی و ارائه تعداد 12 بیوزون شده است. این بیوزون ها عبارتند از: بیوزون شماره یک: parasubbotina pseudobulloides partial-range zone ، بیوزون شماره دو: subbotina triloculinoides partial-range zone، بیوزون شماره سه: morozovella angulata partial-range zone ، بیوزون شمار...
The design of better heterogeneous catalysts for applications such as fuel cells and electrolyzers requires a mechanistic understanding of electrocatalytic reactions and the dependence of their activity on operating conditions such as pH. A satisfactory explanation for the unexpected pH dependence of electrochemical properties of platinum surfaces has so far remained elusive, with previous expl...
In this report, the distribution and deviation of electric field in the active medium of the TE CO2 laser has been investigated due to the injection of net electron charge beam as a plasma generator. Some parameters of system have been considered, such as density and mean-free-path of injected charge beam. The electric potential and electric field distribution have been simulated by solving the...
objective(s): adsorption of immucillin-a (bcx4430) molecule on the pristine and n-doped tio2 anatase nanoparticles were studied using the density functional theory (dft) calculations. the adsorption energy analysis indicated that tio2+immucillin-a complexes including oc-substituted tio2 have higher adsorption energy than the complexes with ot substituted tio2, thus providing more stable configu...
The relatively low power conversion efficiency (PCE) of quantum dot sensitized solar cells (QDSSCs) is attributed to charge recombination at the interfaces. Charge recombination process could be suppressed by coating the QD layer with a wide band gap semiconductor such as ZnS, which acts as a blocking layer between the QDs and hole transport material (HTM). In present study, to improve PCE of P...
We evaluate the RC-time of edge states capacitively coupled to a gate located away from a QPC which allows for partial transmission of an edge channel. At long times or low frequencies the RC-time governs the relaxation of charge and current and governs the fluctuations of the equilibrium electrostatic potential. The RC-time in mesoscopic structures is determined by an electrochemical capacitan...
BACKGROUND Molecular docking methods are commonly used for predicting binding modes and energies of ligands to proteins. For accurate complex geometry and binding energy estimation, an appropriate method for calculating partial charges is essential. AutoDockTools software, the interface for preparing input files for one of the most widely used docking programs AutoDock 4, utilizes the Gasteiger...
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