Bickmore B.R.; Rosso K.M.; Nagy K.L.; Cygan R.T.; Tadanier C.J.(2003)
The atomic structure of dioctahedral 2:1 phyllosilicate edge surfaces was calculated using pseudopotential planewave density functional theory. Bulk structures of pyrophyllite and ferripyrophyllite were optimized using ...
Bickmore B.R.; Rosso K.M.; Tadanier C.J.; Bylaska E.J.; Doud D.(2006)
In a previous contribution, we outlined a method for predicting (hydr)oxy-acid and oxide surface acidity constants based on three main factors: bond valence, Me-O bond ionicity, and molecular shape. Here, electrostatics ...
Bond-valence methods for the prediction of (hydr)oxide solution monomer and surface functional group acidity constants are examined in light of molecular structures calculated using ab initio methods. A new method is ...