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Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
Chemical Computing Group: ms2: Yes Yes Yes Yes Yes No No No No direct on the fly computation of large number of thermophysical properties. Main application of ms2 is on fluids. Free open source: ms-2.de: OpenMM: No No Yes Yes Yes Yes No Yes Yes High Performance MD, highly flexible, Python scriptable Free open source MIT: OpenMM: Orac: No No Yes ...
In theoretical chemistry, chemists, physicists, and mathematicians develop algorithms and computer programs to predict atomic and molecular properties and reaction paths for chemical reactions. Computational chemists, in contrast, may simply apply existing computer programs and methodologies to specific chemical questions. [6]
In physical chemistry, the Arrhenius equation is a formula for the temperature dependence of reaction rates.The equation was proposed by Svante Arrhenius in 1889, based on the work of Dutch chemist Jacobus Henricus van 't Hoff who had noted in 1884 that the Van 't Hoff equation for the temperature dependence of equilibrium constants suggests such a formula for the rates of both forward and ...
This is a list of software used to simulate the material and energy balances of chemical process plants. Applications for this include design studies, engineering studies, design audits, debottlenecking studies, control system check-out, process simulation, dynamic simulation, operator training simulators, pipeline management systems, production management systems, digital twins.
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.
As an example, consider the gas-phase reaction NO 2 + CO → NO + CO 2.If this reaction occurred in a single step, its reaction rate (r) would be proportional to the rate of collisions between NO 2 and CO molecules: r = k[NO 2][CO], where k is the reaction rate constant, and square brackets indicate a molar concentration.
Iron rusting has a low reaction rate. This process is slow. Wood combustion has a high reaction rate. This process is fast. The reaction rate or rate of reaction is the speed at which a chemical reaction takes place, defined as proportional to the increase in the concentration of a product per unit time and to the decrease in the concentration of a reactant per unit time. [1]