Editing Reaction rate constant (section)

==Rate constant calculations==
Rate constant can be calculated for elementary reactions by molecular dynamics simulations.
One possible approach is to calculate the mean residence time of the molecule in the reactant state. Although this is feasible for small systems with short residence times, this approach is not widely applicable as reactions are often rare events on molecular scale.
One simple approach to overcome this problem is Divided Saddle Theory.<ref name="DST">{{cite journal|first1=János |last1=Daru |first2=András |last2=Stirling |title=Divided Saddle Theory: A New Idea for Rate Constant Calculation |journal=J. Chem. Theory Comput. |date=2014 |volume=10 |issue=3 |pages=1121–1127 |doi=10.1021/ct400970y|pmid=26580187 |url=http://real.mtak.hu/22426/1/JOURNAL%20OF%20CHEMICAL%20THEORY%20AND%20COMPUTATION_2014.pdf }}</ref> Such other methods as the [[Bennett Chandler procedure]],<ref>{{Cite journal|volume=68|pages=2959 |year=1978|doi=10.1063/1.436049|title=Statistical mechanics of isomerization dynamics in liquids and the transition state approximation|issue=6|last1=Chandler|first1=David|journal=J. Chem. Phys.| bibcode=1978JChPh..68.2959C}}</ref><ref>{{Cite book|first=C. H.|last= Bennett|title=Algorithms for Chemical Computations, ACS Symposium Series No. 46|editor-first= R. |editor-last=Christofferson |publisher=American Chemical Society|location=Washington, D.C.|year= 1977|isbn=978-0-8412-0371-6}}</ref> and [[Milestoning]]<ref>{{cite journal |last1=West |first1=Anthony M.A. |last2=Elber |first2=Ron |last3=Shalloway |first3=David |date=2007 |title=Extending molecular dynamics time scales with milestoning: Example of complex kinetics in a solvated peptide |journal= The Journal of Chemical Physics |volume=126 |issue=14 |pages=145104 |doi=10.1063/1.2716389 |pmid=17444753 |bibcode=2007JChPh.126n5104W }}</ref> have also been developed for rate constant calculations.