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Energy-Based Molecular Fragmentation Methods

Collins, Michael; Bettens, Ryan

Description

A major objective of theoretical and computational chemistry is the calculation of the energy and properties of molecules, so that chemical reactivity and material properties can be understood from first principles. The most accurate methods available today, which directly solve this equation for molecules, can only be applied to a very small subset of chemical problems. One approach that deals with the poor scaling of quantum mechanical methods with system size is not to treat the entire...[Show more]

CollectionsANU Research Publications
Date published: 2015
Type: Journal article
URI: http://hdl.handle.net/1885/33098
Source: Chemical Reviews
DOI: 10.1021/cr500455b

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