Title of article
A generalized synchronous transit method for transition state location
Author/Authors
Govind، نويسنده , , Niranjan and Petersen، نويسنده , , Max and Fitzgerald، نويسنده , , George and King-Smith، نويسنده , , Dominic and Andzelm، نويسنده , , Jan، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2003
Pages
9
From page
250
To page
258
Abstract
This paper describes a generalized synchronous transit method for locating transition state structures or first-order saddle points. The algorithm is based on the established scheme of combining the linear or quadratic synchronous transit method with conjugate gradient refinements but generalized to deal with molecular and periodic systems in a seamless manner. We apply the method to a study of the early stage atomic layer deposition (ALD) growth of ZrO2.
Keywords
Barrier heights , Transition state location
Journal title
Computational Materials Science
Serial Year
2003
Journal title
Computational Materials Science
Record number
1680094
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