electrostatic potential as well as the local volume charge density are computed for a macromolecule by solving the poisson-boltzmann equation (pbe) using the finite element method (fem). as a verification, our numerical results for a one dimensional pbe, which corresponds to an infinite-length macromolecule, are compared with the existing analytical solution and good agreement is found. as a ma...

a quantum chemical investigation was carried out to study the properties of intermolecular f•••f, br•••br and br•••o interactions in crystalline 1-bromo-2,3,5,6-tetrafluoro-nitrobenzene (bfnb). this system was selected to mimic the halogen-halogen as well as halogen bonding interactions found within crystal structures as well as within biological systems. we found that fluorine atoms have weak ...

influence of aluminum, gallium, indium- doping on the boron-nitride nanotubes (bnnts) investigated with density functional theory (dft) and hartreefock (hf) methods. for this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (giao) approch. in the following, structural parameter values, electrostatic potential, thermodynamic parameters,...

the importance of constructing the appropriate green function to solve a wide range of problems inelectromagnetics and partial differential equations is well-recognized by those dealing with classical electrodynamics and related fields. although the subject of obtaining the green function for certain geometries has been extensively studied and addressed in numerous sources, in this paper a syst...

Electrostatic potential as well as the local volume charge density are computed for a macromolecule by solving the Poisson-Boltzmann equation (PBE) using the finite element method (FEM). As a verification, our numerical results for a one dimensional PBE, which corresponds to an infinite-length macromolecule, are compared with the existing analytical solution and good agreement is found. As a ma...

in this paper, the stability of a functionally graded magneto-electro-elastic (fg-mee) micro-beam under actuation of electrostatic pressure is studied. for this purpose euler-bernoulli beam theory and constitutive relations for magneto-electro-elastic (mee) materials have been used. we have supposed that material properties vary exponentially along the thickness direction of the micro-beam. gov...

In this paper, the stability of a functionally graded magneto-electro-elastic (FG-MEE) micro-beam under actuation of electrostatic pressure is studied. For this purpose Euler-Bernoulli beam theory and constitutive relations for magneto-electro-elastic (MEE) materials have been used. We have supposed that material properties vary exponentially along the thickness direction of the micro-beam. Gov...