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Essay text:
Computational chemistry is becoming increasingly recognized as a discipline in its own right. Universities are beginning to offer concentrations and/or majors in computational chemistry.
Fundamental Uses:
Molecular modelling is used to calculate a wide variety of properties of individual atoms and molecules. Chemists typically want to know three things about an individual molecule.
1. Chemical structure
The chemical structure aims to find the physical form of the item. This is achieved by finding the number and types of atom, bonds the bond lengths and the dihedral angles.
2. Properties
The properties are categorized as the characteristics that are fundamental...
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