Concepedia

COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids

Andreas Klamt, Frank Eckert

Fluid Phase Equilibria · 2000 · 1.3K citations · 19 references

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Concepts

References

19

van der Waals Volumes and Radii

A. Bondì · The Journal of Physical Chemistry · 1964 · 19.2K citations

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An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

, , +15

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

Andreas Klamt, Gerrit Schüürmann · Journal of the Chemical Society Perkin Transactions 2 · 1993 · 9.4K citations

, , +17

Electronic structure calculations on workstation computers: The program system turbomole

Reinhart Ahlrichs, Michael Bär, Marco Häser et al. · Chemical Physics Letters · 1989 · 8.5K citations

, , +9

Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena

Andreas Klamt · The Journal of Physical Chemistry · 1995 · 4.1K citations

, , +14