Useful papers: Difference between revisions
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'''- Grid-errors using Minnesota functionals.''' ''Theory'' | '''- Grid-errors using Minnesota functionals.''' ''Theory'' | ||
'''- | '''- Steric properties in organometallic chemistry.''' ''Experiment useful to theoretical studies'' | ||
[http://aliga.iciq.es/wiki/images/9/9e/Clavier2010.pdf *link*] | [http://aliga.iciq.es/wiki/images/9/9e/Clavier2010.pdf *link*] | ||
Revision as of 09:57, 24 January 2019
- 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.
- Grid-errors using Minnesota functionals. Theory
- Steric properties in organometallic chemistry. Experiment useful to theoretical studies