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Modelled using WebMO. [1] Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [2] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. [3]
Stoichiometry. A stoichiometric diagram of the combustion reaction of methane. Stoichiometry (/ ˌstɔɪkiˈɒmɪtri /) is the relationships among the weights of reactants and products before, during, and following chemical reactions. Stoichiometry is founded on the law of conservation of mass where the total mass of the reactants equals the ...
In equilibrium, the reaction quotient is constant over time and is equal to the equilibrium constant. A general chemical reaction in which α moles of a reactant A and β moles of a reactant B react to give ρ moles of a product R and σ moles of a product S can be written as. The reaction is written as an equilibrium even though, in many cases ...
It was created by Joseph L. Doob and others (circa 1945), presented by Dan Gillespie in 1976, and popularized in 1977 in a paper where he uses it to simulate chemical or biochemical systems of reactions efficiently and accurately using limited computational power (see stochastic simulation). [1] As computers have become faster, the algorithm ...
In chemical kinetics, the overall rate of a reaction is often approximately determined by the slowest step, known as the rate-determining step (RDS or RD-step[1] or r/d step[2][3]) or rate-limiting step. For a given reaction mechanism, the prediction of the corresponding rate equation (for comparison with the experimental rate law) is often ...
Law of mass action. In chemistry, the law of mass action is the proposition that the rate of a chemical reaction is directly proportional to the product of the activities or concentrations of the reactants. [1] It explains and predicts behaviors of solutions in dynamic equilibrium. Specifically, it implies that for a chemical reaction mixture ...
A chemical reaction is a process that leads to the chemical transformation of one set of chemical substances to another. [1] When chemical reactions occur, the atoms are rearranged and the reaction is accompanied by an energy change as new products are generated. Classically, chemical reactions encompass changes that only involve the positions ...
Limiting reagent. The limiting reagent (or limiting reactant or limiting agent) in a chemical reaction is a reactant that is totally consumed when the chemical reaction is completed. [1][2] The amount of product formed is limited by this reagent, since the reaction cannot continue without it. If one or more other reagents are present in excess ...