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Dataset to "COSMO-RS-Based Methods for Improved Modelling of Complex Chemical Systems" = Datensatz zu "COSMO-RS-basierte Methoden für verbesserte Modellierung von komplexen chemischen Systeme"

Yamin, Peyman (Corresponding author)

2019

Online
DOI: 10.18154/RWTH-2019-04523
URL: http://publications.rwth-aachen.de/record/760943/files/Appendix.zip

Einrichtungen

1. Lehrstuhl für Technische Thermodynamik und Institut für Thermodynamik (412110)
2. Juniorprofessur für Model-Based Fuel Design (412130)

Inhaltliche Beschreibung (Schlagwörter)
COSMO-RS-Based Methods (frei)

Kurzfassung
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:
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.
Chapter 2: The following archive (.zip) files are digitally included along with this document:
COSMOconf-conformations.zip containing the conformations obtained using the application of COSMOconf algorithm,
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,
COSMOfiles-optimised-MD-conformations.zip containing the COSMOfiles of the MD-conformations.zip after the addition of hydrogen atoms and their DFT- COSMO optimisation.

OpenAccess:
ZIP

Dokumenttyp
Dataset

Sprache
English

Interne Identnummern
RWTH-2019-04523
Datensatz-ID: 760943

Beteiligte Länder
Germany