نتایج جستجو برای: hückel theory
تعداد نتایج: 782529 فیلتر نتایج به سال:
A key component for the description of charged particle systems is the screening of the Coulomb interaction between charge carriers. First investigated in the 1920s by Debye and Hückel for electrolytes, charge screening is important for determining the structural and transport properties of matter as diverse as astrophysical and laboratory plasmas, nuclear matter such as quark-gluon plasmas, el...
The one-component plasma (OCP) represents the simplest statistical mechanical model of a Coulomb system. For this reason, it has been extensively studied over the last forty years. The advent of the integral equations has resulted in a dramatic improvement in our ability to carry out numerical calculations, but came at the expense of a physical insight gained in a simpler analytic theory. In th...
Single-molecule scanning tunneling spectroscopy (STS), with dephasing due to elastic and inelastic scattering, is of some current interest. Motivated by this, we report an extended Hückel theory (EHT)-based mean-field non-equilibrium Green’s function (NEGF) transport model with electron–phonon scattering treated within the self-consistent Born approximation (SCBA). Furthermore, a procedure base...
The Yale stellar evolution code has been modified to use the OPAL equation of state tables (Rogers 1994). Stellar models and isochrones were constructed for low metallicity systems (−2.8 ≤ [Fe/H] ≤ −0.6). Above M ∼ 0.7M⊙ , the isochrones are very similar to those which are constructed using an equation of state which includes the analytical Debye-Hückel correction at high temperatures. The abso...
The Möbius topology inspired science and arts for many centuries. In chemistry interest was stimulated by Heilbronner almost 50 years ago when he predicted that Möbius annulenes would violate the Hückel rule. A number of theoretical papers followed but it was not until 2003 when the first synthesis of an aromatic Möbius structure was accomplished. Inspired by the recent progress, the concept of...
We simulate the spin-flip current and transmission function through rings containing elements with a spin–orbit interaction. In a previous study (J. Chem. Phys. 123 (2005) 204714) we predicted that such a system can show spin-birefringence, i.e., a spin current polarized parallel to the molecular axis can flip its direction due to a phase lag due to the spin–orbit interaction. Here we demonstra...
In this chapter, we review our recent theoretical work on the formation of polyelectrolyte multilayers. The first layer is obtained by polyelectrolyte adsorption on a surface with an opposite charge. The adsorbed polyelectrolyte charge is sufficient to invert the charge of the surface. Each subsequent layer is bound to the previous one by the formation of a polyelectrolyte complex. Using a Deby...
Dense suspensions of small strongly interacting particles are complex systems that are rarely understood on the microscopic level. We investigate properties of dense suspensions and sediments of small spherical Al2O3 particles in a shear cell by means of a combined molecular-dynamics and stochastic rotation dynamics simulation. We study structuring effects and the dependence of the suspension's...
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