نتایج جستجو برای: non spherical molecules

تعداد نتایج: 1529019  

2008
D. Koudela

We study the dependence of the intrinsic conductance of a nanocontact on its shape by using the recursion-transfer-matrix method. Hour-glass, torus, and spherical shapes are defined through analytic potentials, the latter two serving as rough models for ring-like and spherical molecules, respectively. The sensitivity of the conductance to geometric details is analyzed and discussed. Strong reso...

2004
Niels Grønbech-Jensen

We present a practical numerical method for evaluating the Lagrange multipliers necessary for maintaining a constrained linear geometry of particles in dynamical simulations. The method involves no iterations, and is limited in accuracy only by the numerical methods for solving small systems of linear equations. As a result of the non-iterative and exact (within numerical accuracy) nature of th...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه لرستان - دانشکده علوم پایه 1389

abstract part one: the electrode oxidation potentials of a series of eighteen n-hydroxy compounds in aqueous solution were calculated based on a proper thermodynamic cycle. the dft method at the level of b3lyp-6-31g(d,p) was used to calculate the gas-phase free energy differences ,and the polarizable continuum model (pcm) was applied to describe the solvent and its interaction with n-hydroxy ...

Journal: :iranian journal of allergy, asthma and immunology 0
k. bahman sufiani sh. shar gasimpour a.r. salek mogaddam k. entezami a. rajab

the adhesion molecules are involved in adhesion of leukocytes to endothelial cells and other immune cells. not only adhesion molecules have membrane form, but they also have soluble form. in this paper, we attempted to investigate the concen¬tration of soluble adhesion molecules in the type 1 diabetic patients (n = 40) and healthy subjects (n = 10). the results indicated that there was an incre...

Journal: :Journal of Fluid Mechanics 2014

Journal: :International Astronomical Union Colloquium 1999

Journal: :Symposium - International Astronomical Union 1975

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