Search results
Results from the WOW.Com Content Network
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 ...
Stoichiometry is founded on the law of conservation of mass where the total mass of the reactants equals the total mass of the products, leading to the insight that the relations between quantities of reactants and products typically form a ratio of positive integers. This means that if the amounts of the separate reactants are known, then the ...
Reaction dynamics is a field within physical chemistry, studying why chemical reactions occur, how to predict their behavior, and how to control them.It is closely related to chemical kinetics, but is concerned with individual chemical events on atomic length scales and over very brief time periods. [1]
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.
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 ...
In chemical thermodynamics, the reaction quotient (Q r or just Q) [1] is a dimensionless quantity that provides a measurement of the relative amounts of products and reactants present in a reaction mixture for a reaction with well-defined overall stoichiometry at a particular point in time.
Skeletal structural formula of Vitamin B 12.Many organic molecules are too complicated to be specified by a molecular formula.. The structural formula of a chemical compound is a graphic representation of the molecular structure (determined by structural chemistry methods), showing how the atoms are connected to one another. [1]
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.