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The simplest form of a group-contribution method is the determination of a component property by summing up the group contributions : [] = +.This simple form assumes that the property (normal boiling point in the example) is strictly linearly dependent on the number of groups, and additionally no interaction between groups and molecules are assumed.
VTPR is a group contribution equation of state. [3] This is class of prediction methods combine equations of state (mostly cubic) with activity coefficient models based on group contributions like UNIFAC. [4] The activity coefficient model is used to adapt the equation of state parameters for mixtures by a so-called mixing rule. [5]
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 ...
The concept of chemical similarity can be expanded to consider chemical similarity network theory, where descriptive network properties and graph theory can be applied to analyze large chemical space, estimate chemical diversity and predict drug target. Recently, 3D chemical similarity networks based on 3D ligand conformation have also been ...
Ab initio quantum chemistry methods are a class of computational chemistry techniques based on quantum chemistry that aim to solve the electronic Schrödinger equation. [1] Ab initio means "from first principles" or "from the beginning", meaning using only physical constants [ 2 ] and the positions and number of electrons in the system as input.
Crystal structure prediction (CSP) is the calculation of the crystal structures of solids from first principles. Reliable methods of predicting the crystal structure of a compound, based only on its composition, has been a goal of the physical sciences since the 1950s. [ 1 ]
In chemistry, a reaction intermediate, or intermediate, is a molecular entity arising within the sequence of a stepwise chemical reaction. It is formed as the reaction product of an elementary step, from the reactants and/or preceding intermediates, but is consumed in a later step. It does not appear in the chemical equation for the overall ...
A simple predictor–corrector method (known as Heun's method) can be constructed from the Euler method (an explicit method) and the trapezoidal rule (an implicit method). Consider the differential equation ′ = (,), =, and denote the step size by .