Useful papers
- Paper solvation. Theory
There is a great discussion in this paper about the entropic effects and reference state when solvent molecules are explicitly considered. Cluster-continuum model.
- Paper solvation. Application
Cluster-continuum model. This is a supporting information from a paper (mine and really good). Go to page S35 for the computational part.
- SMD original paper Theory + Application
This is the original paper on the SMD model. Many interesting formulations can be found here to modify the model (e.g. atomic radii).
- Solution-Phase Vibrational Frequencies Theory
- Grid-errors using Minnesota functionals. Theory
This interesting article studies the errors arising from the use of small grids with Minnesota Functionals (M06, M06-2X, M06-L and so on).
- Steric properties in organometallic chemistry. Experimental aspects useful to theoretical studies
This is an interesting experimental paper that defines steric parameters for commonly used phosphine and carbene spectator ligands in organometallic catalysts.
- Theory-aided rational design of Palladium complexes Theory + experiment
- Theory-aided rational design of Metallocenes Theory + experiment
- Computational electrochemistry Theory + experiment
- Relativistic effects of gold Interesting review with several links to theory and experiments
- Symmetry numbers and chemical reaction rates Theory
- Enzymatic design Theory + experiment