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- Q17007937 subject Q8221180.
- Q17007937 subject Q8266666.
- Q17007937 subject Q8852110.
- Q17007937 abstract "COSMO-RS (short for COnductor like Screening MOdel for Real Solvents) is a quantum chemistry based equilibrium thermodynamics method with the purpose of predicting chemical potentials µ in liquids.It processes the screening charge density σ on the surface of molecules to calculate the chemical potential µ of each species in solution. As an initial step a quantum chemical COSMO calculation for all molecules is performed and the results (e.g. the screening charge density) are stored in a database. In a separate step COSMO-RS uses the stored COSMO results to calculate the chemical potential of the molecules in a liquid solvent or mixture. The resulting chemical potentials are the basis for other thermodynamic equilibrium properties such as activity coefficients, solubility, partition coefficients, vapor pressure and free energy of solvation. The method was developed to provide a general prediction method with no need for system specific adjustment.Due to the use of σ from COSMO calculations, COSMO-RS does not require functional group parameters. Quantum chemical effects like group-group interactions, mesomeric effects and inductive effects also are incorporated into COSMO-RS by this approach.The COSMO-RS method was first published in 1995 by A. Klamt. A refined version of COSMO-RS was published in 1998 and is the basis for newer developments and reimplementations.".
- Q17007937 thumbnail H2O-sigma-profile.png?width=300.
- Q17007937 wikiPageExternalLink annurev-chembioeng-073009-100903.
- Q17007937 wikiPageWikiLink Q1551016.
- Q17007937 wikiPageWikiLink Q170409.
- Q17007937 wikiPageWikiLink Q170731.
- Q17007937 wikiPageWikiLink Q188403.
- Q17007937 wikiPageWikiLink Q189627.
- Q17007937 wikiPageWikiLink Q1996101.
- Q17007937 wikiPageWikiLink Q2267171.
- Q17007937 wikiPageWikiLink Q2661322.
- Q17007937 wikiPageWikiLink Q737004.
- Q17007937 wikiPageWikiLink Q745224.
- Q17007937 wikiPageWikiLink Q8221180.
- Q17007937 wikiPageWikiLink Q8266666.
- Q17007937 wikiPageWikiLink Q8852110.
- Q17007937 wikiPageWikiLink Q898797.
- Q17007937 wikiPageWikiLink Q904513.
- Q17007937 wikiPageWikiLink Q904871.
- Q17007937 wikiPageWikiLink Q906212.
- Q17007937 comment "COSMO-RS (short for COnductor like Screening MOdel for Real Solvents) is a quantum chemistry based equilibrium thermodynamics method with the purpose of predicting chemical potentials µ in liquids.It processes the screening charge density σ on the surface of molecules to calculate the chemical potential µ of each species in solution. As an initial step a quantum chemical COSMO calculation for all molecules is performed and the results (e.g.".
- Q17007937 label "COSMO-RS".
- Q17007937 depiction H2O-sigma-profile.png.