All Stories

  1. sGDML: Constructing accurate and data efficient molecular force fields using machine learning

    Article • Computer Physics Communications, July 2019, Elsevier

    Dr. Huziel E. Sauceda

  2. Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces

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

    Dr. Huziel E. Sauceda

  3. Towards exact molecular dynamics simulations with machine-learned force fields

    Article • Nature Communications, September 2018, Springer Science + Business Media

    Dr. Huziel E. Sauceda

  4. Mechanical Vibrations of Atomically Defined Metal Clusters: From Nano- to Molecular-Size Oscillators

    Article • Nano Letters, September 2018, American Chemical Society (ACS)

    Dr. Huziel E. Sauceda

  5. SchNet – A deep learning architecture for molecules and materials

    Article • The Journal of Chemical Physics, June 2018, American Institute of Physics

    Dr. Huziel E. Sauceda

  6. Machine learning of accurate energy-conserving molecular force fields

    Article • Science Advances, May 2017, American Association for the Advancement of Science

    Dr. Huziel E. Sauceda

  7. Vibrational properties and specific heat of core–shell Ag–Au icosahedral nanoparticles

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Ignacio Garzon, Dr. Huziel E. Sauceda

  8. Structural Determination of Metal Nanoparticles from their Vibrational (Phonon) Density of States

    Article • The Journal of Physical Chemistry C, November 2014, American Chemical Society (ACS)

    Dr. Huziel E. Sauceda

  9. Size and Shape Dependence of the Vibrational Spectrum and Low-Temperature Specific Heat of Au Nanoparticles

    Article • The Journal of Physical Chemistry C, November 2013, American Chemical Society (ACS)

    Dr. Huziel E. Sauceda

  10. Vibrational Spectrum, Caloric Curve, Low-Temperature Heat Capacity, and Debye Temperature of Sodium Clusters: The Na139+ Case

    Article • The Journal of Physical Chemistry C, May 2013, American Chemical Society (ACS)

    Dr. Huziel E. Sauceda

  11. Vibrational Properties of Metal Nanoparticles: Atomistic Simulation and Comparison with Time-Resolved Investigation

    Article • The Journal of Physical Chemistry C, November 2012, American Chemical Society (ACS)

    Dr. Huziel E. Sauceda