In this paper, Exchange and Correlation energies of boron nitride with the formula of B12N12 are calculated by using the DFT methods with STO-3G, 6-31G AND 6-311G basis sets. The optimized structure and electronic properties calculations for the studied molecule have been performed using Gaussian 09 program. A mathematical equation of second grade was exploited for the correlation and exchange ...

Serious (up to 87 kJ mol(-1)) systematic DFT errors in a series of isodesmic reactions are found to be due to the DFT exchange component, and can be largely corrected by substitution of the DFT exchange energy with the Fock exchange energy.

as one of the most important products of iran, pistachio has a significant share in non-oil revenues. its annual foreign exchange earnings are over 800 million dollars. however, production of this nut in the country’s major production centers is faced with many problems regarding the efficiency and productivity of the inputs. this study was performed by using two-stage cluster sampling method. ...

We present an adequate analytical approach to the description of nonlinear vibration with strong energy exchange between weakly coupled oscillators and oscillatory chains. The fundamental notion of the limiting phase trajectory (LPT) corresponding to complete energy exchange is introduced. In certain sense this is an alternative to the nonlinear normal mode (NNM) characterized by complete energ...

The exchange of actin filament subunits for unpolymerized actin or for subunits in other filaments has been quantitated by three experimental techniques: fluorescence energy transfer, incorporation of 35S-labeled actin monomers into unlabeled actin filaments, and exchange of [14C]ATP with filament-bound ADP. In the fluorescence energy transfer experiments, actin labeled with 5-(iodoacetamidoeth...

The diffractive interaction is a feature of hadron-hadron scattering at high energy corresponding to a t-channel exchange of the vacuum quantum numbers and a small momentum transfer. It has been has been described, in the past, in the framework of Regge theory, where the exchange was interpreted as the Pomeron (IP ) trajectory, characterized by a weak energy dependence, in particular, with resp...

The problem of slow drilling in deep shale formations occurs worldwide causing significant expenses to the oil industry. Bit balling which is widely considered as the main cause of poor bit performance in shales, especially deep shales, is being drilled with water-based mud. Therefore, efforts have been made to develop a model to diagnose drilling effectivity. Hence, we arrived at graphical cor...