Datensatz zu "COSMO-RS-basierte Methoden für verbesserte Modellierung von komplexen chemischen Systeme"

This dataset contains the data referred by the PhD thesis "COSMO-RS-Based Methods for Improved Modelling of Complex Chemical Systems". The archive contains the following content:<br>Chapter 1: COSMO (.cosmo) and structure (.xyz) files for all the conformations comprising the cellulose model and the spreadsheet file (.xlsx) containing the full screening results are included along with this document.<br>Chapter 2: The following archive (.zip) files are digitally included along with this document:<br>COSMOconf-conformations.zip containing the conformations obtained using the application of COSMOconf algorithm,<br>MD-conformations.zip containing the extracted representative conformations corresponding to the minima of the free energy surfaces obtained by a princi- pal component analysis of the dihedral angles of the MD trajectories,<br>COSMOfiles-optimised-MD-conformations.zip containing the COSMOfiles of the MD-conformations.zip after the addition of hydrogen atoms and their DFT- COSMO optimisation.