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The UTN program: computing interconversion energy between conformers in acyclic molecules

Journal article published in 2002 by Gianni Ciolli, Paolo Dapporto, Annalisa Guerri ORCID, Paola Paoli, Patrizia Rossi
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

We give an algorithm which goal is to find the energy barrier between a given pair of points in a graph which represents the conformational space of a molecule. If the conformational space is homeomorphic to an n-dimensional torus, then the graph can be chosen of a particular form. The UTN software, which implements the algorithm in this case, is described in detail. Finally we focus on applications: to show how UTN works, some examples are carried on in detail, with the additional support of a graphical animation in the twodimensional case. The source code of the program and some data of the examples are available to the reader.