Ab initio study of the effects of ligands on the atomic structure, electronic stab...
Catalyst design for direct conversion of methane to methanol: an ab initio Density...
Multiconfigurational quantum chemical approach to supramolecular chemistry using m...
Theoretical prediction of the structure, thermodynamic stability, electronic, and ...
Computational Investigation Using Quantum Chemistry of NiGa Metal Complexes
Parallel Tempering Monte Carlo implementation for the study of thermodynamic prope...
Computational and theoretical developments based on ab initio methods and the Dens...