Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/110705/1/jcc23833.pd
A number of new methods are presented to determine the reaction path both for chemical systems where...
ABSTRACT: Finding transition paths for chemical reactions can be computationally costly owing to the...
Locating transition states is crucial for investigating transition mechanisms in wide-ranging phenom...
The growing string method (GSM) is highly useful for locating reaction paths connecting two molecula...
Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/136310/1/jcc24720_am.pdfhttps://deepbl...
Interpolation methods such as the nudged elastic band and string methods are widely used for calcula...
Using various two-step strategies, we examined how to accurately locate transition states (TS) of re...
Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/98143/1/jcc23271.pd
We present a simple protocol which allows fully automated discovery of elementary chemical reaction ...
A combination of interpolation methods and local saddle-point search algorithms is probably the most...
In recent years, new findings in different branches of chemistry have been highly dependent on compu...
The cost of calculating second derivatives of the energy, or nuclear hessians, in the course of quan...
For a detailed analysis of a chemical system, all relevant intermediates and elementary reactions on...
Conditions are given for the successful search for a transition state by an energy minimization meth...
A new method for optimizing transition state and minima structures using redundant internal coordina...
A number of new methods are presented to determine the reaction path both for chemical systems where...
ABSTRACT: Finding transition paths for chemical reactions can be computationally costly owing to the...
Locating transition states is crucial for investigating transition mechanisms in wide-ranging phenom...
The growing string method (GSM) is highly useful for locating reaction paths connecting two molecula...
Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/136310/1/jcc24720_am.pdfhttps://deepbl...
Interpolation methods such as the nudged elastic band and string methods are widely used for calcula...
Using various two-step strategies, we examined how to accurately locate transition states (TS) of re...
Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/98143/1/jcc23271.pd
We present a simple protocol which allows fully automated discovery of elementary chemical reaction ...
A combination of interpolation methods and local saddle-point search algorithms is probably the most...
In recent years, new findings in different branches of chemistry have been highly dependent on compu...
The cost of calculating second derivatives of the energy, or nuclear hessians, in the course of quan...
For a detailed analysis of a chemical system, all relevant intermediates and elementary reactions on...
Conditions are given for the successful search for a transition state by an energy minimization meth...
A new method for optimizing transition state and minima structures using redundant internal coordina...
A number of new methods are presented to determine the reaction path both for chemical systems where...
ABSTRACT: Finding transition paths for chemical reactions can be computationally costly owing to the...
Locating transition states is crucial for investigating transition mechanisms in wide-ranging phenom...
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