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Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [1] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules , groups of molecules, and solids. [ 2 ]
Accuracy is also used as a statistical measure of how well a binary classification test correctly identifies or excludes a condition. That is, the accuracy is the proportion of correct predictions (both true positives and true negatives) among the total number of cases examined. [10] As such, it compares estimates of pre- and post-test probability.
The most notable examples of reticular chemistry are metal–organic frameworks (MOFs) which consist of metal ions or clusters connected by anionic organic linkers and covalent organic frameworks (COFs) that consist of organic molecules linked via covalent bonds. [4] Another example includes zeolitic imidazolate frameworks (ZIFs). Overarching ...
When using the triple beam balance, it is recommended to start with the lowest level of precision (e.g. 100 gram increments) and then work your way down. For example, if your object weighs 327 grams the 100 gram pointer will drop below the fixed mark on the 4th notch (400g), so you will then need to move this back to the third notch (300g).
Ab initio quantum chemistry methods are a class of computational chemistry techniques based on quantum chemistry that aim to solve the electronic Schrödinger equation. [1] Ab initio means "from first principles" or "from the beginning", meaning using only physical constants [ 2 ] and the positions and number of electrons in the system as input.
Although modern analytical chemistry is dominated by sophisticated instrumentation, the roots of analytical chemistry and some of the principles used in modern instruments are from traditional techniques, many of which are still used today. These techniques also tend to form the backbone of most undergraduate analytical chemistry educational labs.
XPS is widely used to generate an empirical formula because it readily yields excellent quantitative accuracy from homogeneous solid-state materials. Absolute quantification requires the use of certified (or independently verified) standard samples, and is generally more challenging, and less common.
Gravimetric analysis describes a set of methods used in analytical chemistry for the quantitative determination of an analyte (the ion being analyzed) based on its mass. The principle of this type of analysis is that once an ion's mass has been determined as a unique compound, that known measurement can then be used to determine the same analyte's mass in a mixture, as long as the relative ...