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http://dx.doi.org/10.1186/s13321-022-00585-9 | DOI Listing |
J Cheminform
March 2022
Centro Singular de Investigacion en Quimica Bioloxica E Materiais Moleculares (CIQUS), Universidade de Santiago de Compostela, 15782, Santiago de Compostela, Spain.
Phys Chem Chem Phys
February 2022
Center for Research in Biological Chemistry and Molecular Materials (CIQUS), University of Santiago de Compostela, 15782, Santiago de Compostela, Spain.
This work presents a protocol designed to study hydrogen abstraction reactions by atomic hydrogen in molecules with multiple conformations. The protocol starts with the search and location of the conformers of the equilibrium structures using the TorsiFlex program. By a simple modification of the starting geometry of reactants, a Python script generates the input for the hydrogen abstraction transition states.
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