Imperial College London
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Prof Claire S. Adjiman FREng

Faculty of Engineering, Department of Chemical Engineering

Professor of Chemical Engineering
 
 
 
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Contact

 

+44 (0)20 7594 6638c.adjiman Website

 
 
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Location

 

608Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Nerantzis:2016:10.1007/s10898-016-0430-8,
author = {Nerantzis, D and Adjiman, CS},
doi = {10.1007/s10898-016-0430-8},
journal = {Journal of Global Optimization},
pages = {451--474},
title = {Enclosure of all index-1 saddle points of general nonlinear functions},
url = {http://dx.doi.org/10.1007/s10898-016-0430-8},
volume = {67},
year = {2016}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Transition states (index-1 saddle points) play a crucial role in determiningthe rates of chemical transformations but their reliable identificationremains challenging in many applications. Deterministic global optimizationmethods have previously been employed for the location of transition states(TSs) by initially finding all stationary points and then identifying the TSsamong the set of solutions. We propose several regional tests, applicable togeneral nonlinear, twice continuously differentiable functions, to accelerate theconvergence of such approaches by identifying areas that do not contain anyTS or that may contain a unique TS. The tests are based on the application ofthe interval extension of theorems from linear algebra to an interval Hessianmatrix. They can be used within the framework of global optimization methodswith the potential of reducing the computational time for TS location. Wepresent the theory behind the tests, discuss their algorithmic complexity andshow via a few examples that significant gains in computational time can beachieved by using these tests.
AU  - Nerantzis,D
AU  - Adjiman,CS
DO  - 10.1007/s10898-016-0430-8
EP  - 474
PY  - 2016///
SN  - 1573-2916
SP  - 451
TI  - Enclosure of all index-1 saddle points of general nonlinear functions
T2  - Journal of Global Optimization
UR  - http://dx.doi.org/10.1007/s10898-016-0430-8
UR  - http://hdl.handle.net/10044/1/30602
VL  - 67
ER  -
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