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
- Theory-aided rational design of catalysts for oxidation of hydrocarbons at low temperature Theory + experiment
- Theory-aided rational design of synthetic receptors Review
- Computational electrochemistry Theory + experiment
This paper is very useful for people trying to replicate electrochemical results (e.g. oxidation/reduction potentials and so on). It provides several examples of theory-paired experiments and relative deviation of theory versus experiment.
- Relativistic effects of gold Interesting review with several links to theory and experiments
- Symmetry numbers and chemical reaction rates Theory
This interesting paper describe the influence of highly symmetry molecular and rotational reactants and transition states on the reaction rate.
- Enzymatic design Theory + experiment
These three papers contain interesting computational methodologies for enzymatic design and evolution. While the calculations and the structures might not be very interesting for us, the scientific methodology is exceptional nonetheless.
- BSSE-corrected potential energy surfaces Theory
- Basic Inorganic Chemistry: the prediction of 4+ oxidation state for Mercury Theory + Experiment
- Transition State Search Chemical Dynamics Simulations
Media:ppt-seminar-tsscds2018.pdf
Media:Seminar-tsscds2018.pdf Kind of guide for TSSCDS
- Current Computational Problems Tutorial Theory
This paper is a nice introduction to some typical computational modeling issues explained in simple terms