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Python-based Simulations of Chemistry Framework (PySCF) is an ab initio computational chemistry program natively implemented in Python program language. [ 1 ] [ 2 ] The package aims to provide a simple, light-weight and efficient platform for quantum chemistry code developing and calculation.
COSMO [1] [2] (COnductor-like Screening MOdel) is a calculation method for determining the electrostatic interaction of a molecule with a solvent. COSMO is a dielectric continuum model [1] [3] [4] [5] (a.k.a. continuum solvation model). These models can be used in computational chemistry to model solvation effects. COSMO has become a popular ...
In electrostatics, a perfect conductor is an idealized model for real conducting materials. The defining property of a perfect conductor is that static electric field and the charge density both vanish in its interior. If the conductor has excess charge, it accumulates as an infinitesimally thin layer of surface charge. An external electric ...
COSMO-RS (short for COnductor like Screening MOdel for Real Solvents) [1] [2] [3] is a quantum chemistry based equilibrium thermodynamics method with the purpose of predicting chemical potentials μ in liquids. It processes the screening charge density σ on the surface of molecules to calculate the chemical potential μ of each species in ...
Two types of PCMs have been popularly used: the dielectric PCM (D-PCM), in which the continuum is polarizable (see dielectrics), and the conductor-like PCM (C-PCM), in which the continuum is conductor-like, similar to the COSMO Solvation Model. [1] [2] The molecular free energy of solvation is computed as the sum of three terms: G sol = G es ...
Another common term encountered for both absolute and relative permittivity is the dielectric constant which has been deprecated in physics and engineering [2] as well as in chemistry. [3] By definition, a perfect vacuum has a relative permittivity of exactly 1 whereas at standard temperature and pressure, air has a relative permittivity of ε ...
Here v F ≈ 10 6 m/s (0.003 c) is the Fermi velocity in graphene, which replaces the velocity of light in the Dirac theory; is the vector of the Pauli matrices; () is the two-component wave function of the electrons and E is their energy. [2]
Conductors have a large density of free electrons whereas insulators do not; ions may be present in either. Given the good electrical and thermal conductivity in metals and the poor electrical and thermal conductivity in insulators, a natural starting point to estimate the thermal conductivity is to calculate the contribution of the conduction ...