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The following codes can predict stable and metastable structures given chemical composition and external conditions (pressure, temperature): AIRSS - Ab Initio Random Structure Searching based on stochastic sampling of configuration space and with the possibility to use symmetry, chemical, and physical constraints. Has been used to study bulk ...
The Curtin–Hammett principle is a principle in chemical kinetics proposed by David Yarrow Curtin and Louis Plack Hammett.It states that, for a reaction that has a pair of reactive intermediates or reactants that interconvert rapidly (as is usually the case for conformational isomers), each going irreversibly to a different product, the product ratio will depend both on the difference in ...
VLE of the mixture of chloroform and methanol plus NRTL fit and extrapolation to different pressures. The non-random two-liquid model [1] (abbreviated NRTL model) is an activity coefficient model introduced by Renon and Prausnitz in 1968 that correlates the activity coefficients of a compound with its mole fractions in the liquid phase concerned.
In chemistry, Le Chatelier's principle (pronounced UK: / l ə ʃ æ ˈ t ɛ l j eɪ / or US: / ˈ ʃ ɑː t əl j eɪ /) [1] is a principle used to predict the effect of a change in conditions on chemical equilibrium. [2] Other names include Chatelier's principle, Braun–Le Chatelier principle, Le Chatelier–Braun principle or the equilibrium ...
Collision theory is a principle of chemistry used to predict the rates of chemical reactions. It states that when suitable particles of the reactant hit each other with the correct orientation, only a certain amount of collisions result in a perceptible or notable change; these successful changes are called successful collisions.
QSAR models first summarize a supposed relationship between chemical structures and biological activity in a data-set of chemicals. Second, QSAR models predict the activities of new chemicals. [3] [4] Related terms include quantitative structure–property relationships (QSPR) when a chemical property is modeled as the response variable.
Thermochemistry is useful in predicting reactant and product quantities throughout the course of a given reaction. In combination with entropy determinations, it is also used to predict whether a reaction is spontaneous or non-spontaneous, favorable or unfavorable. Endothermic reactions absorb heat, while exothermic reactions release heat ...
theories to predict and to account for these processes. The chemical reactivity of a single substance (reactant) covers its behavior in which it: decomposes, forms new substances by addition of atoms from another reactant or reactants, and; interacts with two or more other reactants to form two or more products.