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- W1508437613 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." @default.
- W1508437613 created "2016-06-24" @default.
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- W1508437613 date "2002-01-01" @default.
- W1508437613 modified "2023-09-23" @default.
- W1508437613 title "The UTN program: computing interconversion energy between conformers in acyclic molecules" @default.
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