نتایج جستجو برای: density functional theory method
تعداد نتایج: 3067115 فیلتر نتایج به سال:
In this work the structural phase stability and phononic properties of sodium hydroxide compound have been reported. The calculations have been performed using the pseudo potential method with plane wave based on density functional theory (DFT). Local density approximation (LDA) and generalized gradient approximation (GGA) have been used for modeling the exchange-correlation potential. Negative...
چکیده ندارد.
in this research at the first metoprolol drug and its fullerene derivative were optimized. natural bond orbital (nbo), nuclear indepndent chemical shift (nics) and finally ir calculations, for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical...
in order to find the susceptibility of the claisen rearrangement and next proton shift reaction of ally) aryl etherto the substiment effects in pan position, the kinetic and the:rmodynamie parameters are calculated at the33 ltp level using 6-3110. b asis set. the calculated activation energies for the rearrangements and protonshift reactions are around 3133 kcaumol and 52.16 kcal/mol, nap.. liv...
We introduce a finite-volume numerical scheme for solving stochastic gradient flow equations. Such equations are of crucial importance within the framework fluctuating hydrodynamics and dynamic density functional theory. Our proposed deals with general free-energy functionals, including, instance, external fields or interaction potentials. This allows us to simulate range physical phenomena whe...
In this work, using plane wave method in the framework of density-functional theory, we calculated clamped-ion and relaxed-ion elasticity, stress and strain piezoelectric independent coefficients for seven stable combinations of honeycomb monolayers XY (X:B,Al,Ga,In ; Y:N,P,As,Sb). The coefficients calculations by two methods of density functional perturbation theory (DFPT) and finite differenc...
Although many phenomena in condensed matter Physics can be understood on the basis of a model, there are also considerable number of physical properties of solid which can not be explained except in the framework of lattice dynamics. We have calculated the phonon frequencies of Na Cl, using an approach which is a combination of frozen phonon and force constants methods in the framework of d...
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