Algorithmic design of geometric data for molecular potential energy surfaces

HIGHLIGHTS

• who: Ahyssa R. Cruz and Walter C. Ermler from the Department of Chemistry, The University of Texas at San Antonio, San Antonio, TX, USA have published the article: Algorithmic Design of Geometric Data for Molecular Potential Energy Surfaces, in the Journal: Algorithms 2023, 16, 6. of /2023/
• what: This study elaborates on the application of PESs to vibrational-rotational spectra and presents such an analysis of the water and formaldehyde molecules.
• how: In1.07 this study the code is 1.00 applied to water1.10 formaldehyde0.100 vinyl alcohol B5 and ascorbic acid . . .
  

   

  

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