Contents
Table of Contents
Introduction
.. The COSMO-RS GUI module ADFcrs
.. ADF installation
.. .. UNIX (such as Linux) users
.. .. Windows users
.. .. Macintosh users
Tutorials
.. Tutorial 1: COSMO result files
.. .. Step 1: Start ADFinput
.. .. Step 2: Create the molecule
.. .. Step 3: Optimize the gas phase geometry
.. .. Step 4: Set up the COSMO calculation
.. .. Step 5: Perform the COSMO calculation and obtain the COSMO result file
.. .. Step 6: Visualize the COSMO surface: ADFview
.. Tutorial 2: COSMO-RS overview: analysis
.. .. Step 1: Copy COSMO result Files
.. .. Step 2: Start ADFcrs
.. .. Step 3: Add Compounds
.. .. Step 4: Set pure compound parameters
.. .. Step 5: Set the COSMO-RS parameters
.. .. Step 6: Analysis: The sigma profile
.. .. Step 7: Analysis: The sigma potential
.. Tutorial 3: COSMO-RS overview: properties
.. .. Step 1: Start ADFcrs
.. .. Step 2: Calculate a solvent vapor pressure
.. .. Step 3: Calculate the boiling point of a solvent
.. .. Step 4: Calculate partition coefficients (log P)
.. .. Step 5: Calculate activity coefficients
.. .. Step 6: Calculate solubility
.. .. Step 7: Calculate binary mixtures VLE/LLE
.. .. .. Isothermal
.. .. .. Isothermal, input pure compound vapor pressure
.. .. .. Isobaric
COSMO-RS GUI Tutorial
Table of Contents
Introduction
The COSMO-RS GUI module ADFcrs
ADF installation
Tutorials
Tutorial 1: COSMO result files
Tutorial 2: COSMO-RS overview: analysis
Tutorial 3: COSMO-RS overview: properties
Copyright
Terms of Use
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