Browsing by Author "Tadanier C.J."
- DSpace Home
- →
- Browsing by Author
JavaScript is disabled for your browser. Some features of this site may not work without it.
Browsing by Author "Tadanier C.J."
Now showing items 1-3 of 3
-
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 ...
-
Bickmore B.R.; Tadanier C.J.; Rosso K.M.; Monn W.D.; Eggett D.L. (2004)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 ...
Now showing items 1-3 of 3