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Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]
Ferroxyl indicator, or rust indicator, is a solution containing potassium hexacyanoferrate(III), phenolphthalein and sodium chloride. It turns blue in the presence of Fe 2+ ions, and pink in the presence of hydroxide (OH - ) ions.
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.
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods .
A fault indicator is a mechanism that conveys an indication of a fault, or absence of it, in a system. For example, the purpose of the engine-check light commonly found on the dashboard of motor vehicles is to indicate whether or not there is a fault with the engine.
Chemical formula. C 30 H 20 N 4 O 11 S 3 ... Fast Sulphon Black F is a complexometric indicator used with EDTA, almost exclusively used in copper complexation ...
When used as an indicator in an EDTA titration, the characteristic blue end-point is reached when sufficient EDTA is added and the metal ions bound to the indicator are chelated by EDTA, leaving the free indicator molecule. Eriochrome Black T has also been used to detect the presence of rare earth metals. [2]
Fault detection, isolation, and recovery (FDIR) is a subfield of control engineering which concerns itself with monitoring a system, identifying when a fault has occurred, and pinpointing the type of fault and its location. Two approaches can be distinguished: A direct pattern recognition of sensor readings that indicate a fault and an analysis ...