selected publications

• academic article

  • Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces.  The Journal of Physical Chemistry C.  125:17573-17589. 2021
  • Structure of Hydrated Kaolinite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms.  The Journal of Physical Chemistry C.  123:11628-11638. 2019
  • Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms.  The Journal of Physical Chemistry C.  121:14757-14771. 2017