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Absolute configuration showing the determination of the R and S descriptors. In chemistry, absolute configuration refers to the spatial arrangement of atoms within a molecular entity (or group) that is chiral, and its resultant stereochemical description. [1]
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 ...
If the distribution of the electric charge in the molecule is known, e.g. from quantum chemistry, then it is possible to calculate the charge on the surface segments. For solvents with finite dielectric constant this charge q {\displaystyle q} is lower by approximately a factor f ( ε ) {\displaystyle f(\varepsilon )} :
It means that to increase resolution of two peaks on a chromatogram, one of the three terms of the equation need to be modified. 1) N can be increased by lengthening the column (least effective, as doubling the column will get a 2 1/2 or 1.44x increase in resolution).
The asymmetric Soai reaction is commonly referred to as chemical plausibility for this pre-biotic hypothesis. In this system, an asymmetric amplification is observed during the process of autocatalytic catalysis. Professor Donna Blackmond has studied the NLE of this reaction extensively using Kagan's ML 2 model. From this mathematical analysis ...
Møller–Plesset perturbation theory (MP) is one of several quantum chemistry post-Hartree–Fock ab initio methods in the field of computational chemistry.It improves on the Hartree–Fock method by adding electron correlation effects by means of Rayleigh–Schrödinger perturbation theory (RS-PT), usually to second (MP2), third (MP3) or fourth (MP4) order.
A chemical equation is the symbolic representation of a chemical reaction in the form of symbols and chemical formulas.The reactant entities are given on the left-hand side and the product entities are on the right-hand side with a plus sign between the entities in both the reactants and the products, and an arrow that points towards the products to show the direction of the reaction. [1]
Reaction–diffusion systems are naturally applied in chemistry. However, the system can also describe dynamical processes of non-chemical nature. Examples are found in biology, geology and physics (neutron diffusion theory) and ecology. Mathematically, reaction–diffusion systems take the form of semi-linear parabolic partial differential ...