I have great interest in global optimization techniques for molecules, solids, and clusters are numerous and can be algorithmically elegant.
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Kick-Fukui
Kick-Fukui PublicA novel program for the search of global minimum structures of atomic clusters and molecules in the gas phase, using as a Coulomb interaction between Fukui functions-based method.
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TallerDS_1
TallerDS_1 PublicEs un taller enfocado a la introducción de Colab-python
Jupyter Notebook 3
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SnippetKick
SnippetKick PublicThe SnippetKick algorithm combines local with global search for molecules
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GSCheckDuplicates
GSCheckDuplicates PublicThe comparison between two structures is based on the cartesian coords.
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