Computational chemistry

<p>Computational chemistry is a branch of <a href="/facts/Chemistry/SrNqkGVm">chemistry</a> that uses <a href="/facts/Computer_simulation/Re6o8vzN">computer simulations</a> to assist in solving chemical problems. It uses methods of <a href="/facts/Theoretical_chemistry/uqcyS5KH">theoretical chemistry</a> incorporated into <a href="/facts/Computer_program/e38jH9N9">computer programs</a> to calculate the structures and properties of <a href="/facts/Molecule/N9ljSfFq">molecules</a>, groups of molecules, and solids.  The importance of this subject stems from the fact that, with the exception of some relatively recent findings related to the hydrogen molecular ion (<a href="/facts/Dihydrogen_cation/MWh6WYVG">dihydrogen cation</a>), achieving an accurate quantum mechanical depiction of chemical systems analytically, or in a closed form, is not feasible. The complexity inherent in the <a href="/facts/Many-body_problem/n2rIxgwv">many-body problem</a> exacerbates the challenge of providing detailed descriptions of quantum mechanical systems. While computational results normally complement information obtained by chemical <a href="/facts/Experiment/esltM54f">experiments</a>, it can occasionally predict unobserved chemical <a href="/facts/Phenomena/4CBrlVeW">phenomena</a>.
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Computational chemistry open-in-new

Computational chemistry