Modelling crystal structures of 1:1 and 2:1 silicates 

Ab initio studies of crystal structures of kaaolinite and pyrophillite using Wien 2k

Modelling structures and surface phosphate adsorption of sesquoxides

 Ab initio studies using Wien2K to study magnetic properties of iron oxides. Ab initio studies of phosphate adsorption on alumina

Molecular models of silicates and oxides

MOdels built from basic crystallographic data. Models of weathered residual products have been developed. These can be used as teaching aids.
Structure files in xyz and mol formats are available here.

Electron density plot of Si plane of kaolinite

Hematite O-terminated surface

Hematite H-terminated

References :

1. Varadachari C and Ghosh K (2006) Development of computer generated structural models : Teaching aids in soil mineralogy. Clay Research 25 45-53.

2. Ritabrata Bhowmick, Kunal Ghosh and Chandrika Varadachari (2012) An ab initio Approach to Construct Clay Mineral Structures : II. Pyrophyllite. Clay Research, Vol. 31, No. 1, pp. 7-11

3. Swati Chaudhury, Chandrika Varadachari,and Kunal Ghosh (2014) Ab Initio Studies on Hematite Surface and the Adsorption of Phosphate. Journal of Theoretical Chemistry Volume 2014, Article ID 312921, 7 pages http://dx.doi.org/10.1155/2014/312921