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pro vyhledávání: '"Ahyssa R. Cruz"'
Autor:
Ahyssa R. Cruz, Walter C. Ermler
Publikováno v:
Algorithms, Vol 16, Iss 1, p 6 (2022)
A code MolecGeom, based on algorithms for stepwise distortions of bond lengths, bond angles and dihedral angles of polyatomic molecules, is presented. Potential energy surfaces (PESs) are curated in terms of the energy for each molecular geometry. PE
Externí odkaz:
https://doaj.org/article/2e7d2401c9e345e38ecdcd0fd6bfb601
