All Stories

  1. Gaussian process regression adaptive density-guided approach: Toward calculations of potential energy surfaces for larger molecules

    Article • The Journal of Chemical Physics, July 2023, American Institute of Physics

    Dr. Gunnar Alexander Schmitz

  2. A Gaussian process regression adaptive density guided approach for potential energy surface construction

    Article • The Journal of Chemical Physics, August 2020, American Institute of Physics

    Dr. Gunnar Alexander Schmitz

  3. Machine learning for potential energy surfaces: An extensive database and assessment of methods

    Article • The Journal of Chemical Physics, June 2019, American Institute of Physics

    Dr. Gunnar Alexander Schmitz

  4. Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling

    Article • The Journal of Chemical Physics, April 2019, American Institute of Physics

    Dr. Gunnar Alexander Schmitz

  5. Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr. Gunnar Alexander Schmitz