Friday, March 4, 2011

NanoGeoScience competences and programs added

The NanoGeoScience group has now added some new programs under "resources", which can be found at https://sites.google.com/site/ccomsatuc/resources.

We believe that of particular interest to others at the Chemistry department at KU is:
Efficient predictions of free energies of solvation, pKa values, solubilities, etc with density functional theory in implicit solvent. Accurate parametrizations for pKa predictions (<0.5 pH units) exist for acids in water, DMSO, acetonitrile and heptane as well as for bases in water, acetonitrile and THF. Equilibrium constants for reactions in solution are also easily calculated.

Other things we do include:
Plane wave density functional theory - for calculations involving crystalline materials in the bulk or at surfaces, or other densely packed systems
Linear scaling density functional theory for very large systems (up to 10000 atoms)
Molecular dynamics of e.g. mineral/liquid interfaces

Cheers,
Martin
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