Asymmetric molecular diode energy calculation using Extended Hückel and Parametric method
نویسندگان
چکیده
منابع مشابه
Pharmacophore annotation using extended Hückel theory
Pharmacophore models play an essential role in drug discovery. Generating pharmacophore models which encode accurate molecular recognition features are highly dependent on properly defined annotations. Simplistic or ill-defined pharmacophore annotations which do not capture subtle electronic or geometric effects lead to many inaccuracies. SMARTS patterns which are often used to specify annotati...
متن کاملUsing of Broadened Asymmetric Waveguide Structure for 980nm Diode Laser
Laser diode beam divergence is the main parameter for beam shaping and fiber optic coupling. Increasing the waveguide layer thickness is the conventional method to decrease the beam divergence. In this paper, the broadened asymmetric waveguide is introduced to decrease the divergence without increasing the optical power. The asymmetric waveguide was used to shift the vertical optical field to n...
متن کاملA molecular Debye-Hückel theory and its applications to electrolyte solutions: The size asymmetric case.
A molecular Debye-Hückel theory for electrolyte solutions with size asymmetry is developed, where the dielectric response of an electrolyte solution is described by a linear combination of Debye-Hückel-like response modes. As the size asymmetry of an electrolyte solution leads to a charge imbalanced border zone around a solute, the dielectric response to the solute is characterized by two types...
متن کاملAsymmetric primitive-model electrolytes: Debye-Hückel theory, criticality, and energy bounds.
Debye-Hückel (DH) theory is extended to treat two-component size- and charge-asymmetric primitive models, focusing primarily on the 1:1 additive hard-sphere electrolyte with, say, negative ion diameters a(--) larger than the positive ion diameters a(++). The treatment highlights the crucial importance of the charge-unbalanced "border zones" around each ion into which other ions of only one spec...
متن کاملCalculation of the entropy and free energy of peptides by molecular dynamics simulations using the hypothetical scanning molecular dynamics method.
Hypothetical scanning (HS) is a method for calculating the absolute entropy S and free energy F from a sample generated by any simulation technique. With this approach each sample configuration is reconstructed with the help of transition probabilities (TPs) and their product leads to the configuration's probability, hence to the entropy. Recently a new way for calculating the TPs by Monte Carl...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Nanosystems: Physics, Chemistry, Mathematics
سال: 2016
ISSN: 2220-8054
DOI: 10.17586/2220-8054-2016-7-3-569-574