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    1Gaussian Process Regression for Transition State Search
     

    A. Denzel, and J. Kästner. Journal of chemical theory and computation, 14 (11): 5777-5786 (2018)
    2 years ago by @unibiblio
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      1Gaussian process regression for geometry optimization
       

      A. Denzel, and J. Kästner. Journal of chemical physics, 148 (9): 094114 (2018)
      2 years ago by @unibiblio
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