Macs in Chemistry

Insanely Great Science

COSMOtherm now available on Mac

COSMOtherm is a program for the quantitative calculation of solvation mixture thermodynamics based on quantum chemistry.

COSMOtherm predicts a wide range of properties for mixtures and pure compounds, such as boiling points, vapor pressures, solubilities, ADME properties, viscosities, partition coefficients, phase equilibria, phase diagrams, azeotropes, heat of mixing, reaction thermodynamics, activity coefficients, sigma profiles, pKa and much more.

COSMOtherm: Application Examples
The following examples demonstrate some of COSMOtherm's capacities in chemical and engineering thermodynamics:

As a new feature, COSMOtherm now is able to generate VRML files for the visualization of the screening charge density s on the molecular surface. This gives a very vivid picture of the molecules, showing the local positions of strongly interacting sites. Even details like lone-pairs are well resolved. Note, that s is a much more local and detailed property compared to electrostatic potential (ESP).

Also note

TURBOMOLE is one of the fastest and most stable quantum chemistry codes available. With over 20 years of development on HF, DFT and MP2,  its RI-DFT method is up to 10 times faster than many comparable codes. TURBOMOLE was developed by Prof. Ahlrich's group at the University of Karlsruhe to deal with practical applications and large systems (> 100 atoms), and to create accurate COSMO (input) files for COSMOtherm.
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