Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential

Anant D. Kulkarni, Donald G. Truhlar, Sriram Goverapet Srinivasan, Adri C. T. van Duin, Paul Norman and Thomas E. Schwartzentruber

The Journal of Physical Chemistry C

DOI: 10.1021/jp3086649

Link to full article