What is Computational chemistry?
[[File:MM PEF.png|thumb|A molecular mechanics potential energy function, and it is used by programs like Folding@Home to simulate how molecules move and behave.]] '''Computational chemistry''' is a type of [[chemistry]] that uses [[computer science]] to help solve chemical problems. These programs help scientists learn about [[molecule]]s and [[solid]]s. Computational chemistry is often used with chemical [[experiment]]s to get more information. It can [[wikt:predict|predict]] chemical [[phenomena]] that have not yet been seen. It is widely used to design new [[drug]]s and [[material]]s. Computational chemistry can predict the structure of molecules. It can help find where a molecule's [[Atom|atoms]] are. It can also find absolute and [[interaction energy|relative]] (interaction) [[energy|energies]], [[electron]]ic [[charge density|charge distribution]]s, [[dipole]]s and higher [[multipole moment]]s, [[vibrational spectroscopy|vibrational frequencies]], [[reactivity (chemistry)|reactivity]] or other [[spectroscopy|spectroscopic]] quantities, and [[cross section (physics)|cross sections]] for [[scattering theory|collision]] with other [[particle]]s. Computational chemistry looks at both [[static]] and [[dynamic]] systems. In all cases, as the size of the system being studied grows, the computer time and other resources (such as memory and disk space) used also grows. That system can be a single [[molecule]], a group of molecules, or a [[solid]]. Computational chemistry methods range from highly accurate to very approximate. Highly accurate methods are typically only for small systems. ==Related pages== * [[Bioinformatics]] * [[Statistical mechanics]] * [[Theoretical chemistry]] ==Other websites== *[http://srdata.nist.gov/cccbdb/ NIST Computational Chemistry Comparison and Benchmark DataBase] {{Webarchive|url=https://web.archive.org/web/20060618130044/http://srdata.nist.gov/cccbdb/ |date=2006-06-18 }} - Contains a database of thousands of computational and experimental results for hundreds of systems *[http:/