An efficient approach to large-scale ab initio conformational energy profiles of small molecules

HIGHLIGHTS

• who: Yanxing Wang and collaborators from the Department of Biomedical Engineering, The University of Texas at Austin, Austin, TX, USA have published the article: An Efficient Approach to Large-Scale Ab Initio Conformational Energy Profiles of Small Molecules, in the Journal: Molecules 2022, 27, 8567. of /2022/
• what: Along with the overall comparison, herein, the authors show some of the poor cases the authors visually inspected. The authors focused on the comparison between DFT, semi-empirical, and NNP methods.
• how: The structures of typical fragments randomly sampled from the dataset are presented in . . .
  

   

  

  If you want to have access to all the content you need to log in!

  Thanks :)

  Username or Email

  Password

  Remember me

  Lost your password?

  If you don't have an account, you can create one here.