Concepedia

Solubility calculation of pharmaceutical compounds – A priori parameter estimation using quantum-chemistry

Jan Cassens, Feelly Ruether, Kai Leonhard, Gabriele Sadowski

Fluid Phase Equilibria · 2010 · 30 citations · 20 references

DOI

Concepts

References

20

Perturbed-Chain SAFT:  An Equation of State Based on a Perturbation Theory for Chain Molecules

Gabriele Sadowski · Industrial & Engineering Chemistry Research · 2001 · 3.5K citations

, , +17

Application of the Perturbed-Chain SAFT Equation of State to Associating Systems

Gabriele Sadowski · Industrial & Engineering Chemistry Research · 2002 · 1.3K citations

, , +13

Empirical correction to density functional theory for van der Waals interactions

Qin Wu, Weitao Yang · The Journal of Chemical Physics · 2002 · 837 citations

, , +17

The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters

Thomas A. Halgren · Journal of the American Chemical Society · 1992 · 768 citations

, , +17

An equation‐of‐state contribution for polar components: Dipolar molecules

Jadran Vrabec · AIChE Journal · 2005 · 405 citations

, , +17