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IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 22 (2010) 074203 (12pp) doi:10.1088/0953-8984/22/7/074203
 

Summary: IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER
J. Phys.: Condens. Matter 22 (2010) 074203 (12pp) doi:10.1088/0953-8984/22/7/074203
A critical assessment of theoretical
methods for finding reaction pathways and
transition states of surface processes
JirŽi Klimes1
, David R Bowler2
and Angelos Michaelides1
1
London Centre for Nanotechnology and Department of Chemistry, University College
London, London WC1E 6BT, UK
2
London Centre for Nanotechnology and Department of Physics and Astronomy,
University College London, London WC1E 6BT, UK
E-mail: angelos.michaelides@ucl.ac.uk
Received 9 July 2009
Published 3 February 2010
Online at stacks.iop.org/JPhysCM/22/074203
Abstract
The performance of a variety of techniques for locating transition states on potential energy

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry