Chemical Solvation of Ions and Small Molecules: Local Thermodynamic Models
Proposed for publication in Annual Reports in Computational Chemistry.
Abstract not provided.
Publications
Combined DFT and continuum calculations of pKa in carbonic anhydrase
Biochemistry
Abstract not provided.
Combined DFT and Continuum Calculation of pKas in Carbonic Anhydrase
Abstract not provided.
Hydration free energy calculation with quasi-chemical theory
Abstract not provided.
First principles calculations of Ni(q%2B) and Ni2(q%2B) redox potentials and dimerization free energies in water
Journal of computational and theoretical chemistry
Abstract not provided.
5 Results