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Inside Cover, Volume 34, Issue 21
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23379
Subject(s) - cover (algebra) , maxima and minima , computer science , hyperplane , citation , transition state , volume (thermodynamics) , combinatorics , folding (dsp implementation) , information retrieval , algorithm , theoretical computer science , mathematics , chemistry , library science , physics , thermodynamics , engineering , mechanical engineering , mathematical analysis , biochemistry , electrical engineering , catalysis
Knowledge about all possible transition and reaction pathways is important for the description of many processes, such as protein‐folding and complex enzymatic reactions. A new algorithm is proposed by Christoph Grebner et al. on page 1810 to determine such transition routes. The energy minima in the perpendicular (n–1) dimensional hyperplane located between reactant and product states, as illustrated in the cover image, represent traces of possible reaction paths. These are ideal starting points for the identification of several transition routes and intermediate minima. The strength of the new approach is shown in the investigation of transition pathways for Ar 12 and Ar 13 clusters.