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|Alternative name||COnductor like Screening MOdel for Realistic Solvents|
|Interface||Command line interface, Graphical user interface|
|Restrictions to use||License purchase required|
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Influences of Crystal Anisotropy in Pharmaceutical Process Development
[…] g dissolution, MD simulations, involving classical force-field approximations, like statistical associating fluid theory (SAFT), have been used in the past couple of decades (,). Recently, tools like COSMO-RS resulting from the efforts of Klamt and co-workers, have gained considerable attention for the prediction of different thermodynamic and physiochemical properties, including wettability and s […]
Donor–acceptor interactions between cyclic trinuclear pyridinate gold(i) complexes and electron poor guests: nature and energetics of guest binding and templating on graphite† †Electronic supplementary information (ESI) available: Synthetic manipulations, details on NMR titration experiments, stability study on 1b, NMR and UV/vis absorption spectra, details on quantum chemical calculations and STM measurements. See DOI: 10.1039/c7sc05355j
[…] h PBE0-D3, as a dispersion-corrected hybrid functional using the large def2-QZVP-f/-g basis set. Thermostatistical contributions to free energies ΔGRRHO were evaluated at the PBEh-3c level of theory. COSMO-RS provided solvation free energies (ΔδGsolv) in a black-box fashion.For the binding free energies between pyridinate gold CTC 1f and pyrazolate CTCs 2a–c, a reasonable agreement of (shifted) th […]
Probing the Surface Charge on the Basal Planes of Kaolinite Particles with High Resolution Atomic Force Microscopy
[…] Periodic DFT calculations were performed using the program DMol3 with the COSMO-RS implicit solvent, the PBE functional, the DNP basis set, and a dispersion correction. We used a 1 × 2 unit cell of kaolinite with lattice parameters (0.86840 × 1.01560 nm2) as determined by X […]
A β Carbon elimination strategy for convenient in situ access to cyclopentadienyl metal complexes† †Electronic supplementary information (ESI) available: Experimental procedures and characterisation of all new compounds. See DOI: 10.1039/c7sc02986a Click here for additional data file.
[…] col (vide infra) solved this issue and provided 4n and 4o (entries 10 and 11).For the Ph/Me substrate 2m, DFT computations (at the PBE0-dDsC/TZ2P//M06/def2-SVP level in implicit toluene solvent using COSMO-RS, see ESI for additional details) provided some more details on the reaction profile of the complexation reaction (). First, the [Rh(cod)OH] fragment forms complex 3m with the substrate carbin […]
Modeling from Theory and Modeling from Data: Complementary or Alternative Approaches? The Case of Ionic Liquids
[…] as described by 242 building blocks. Many theory‐driven QSPR models based on ab initio calculations based on CODESSA (comprehensive descriptors for structural and statistical analysis) or COSMOS‐RS (conductor‐like screening model for realistic solvents) methods have been reported. CODESSA derives descriptors by using quantum mechanical methods to develop QSAR (quantitative structure–activity rela […]
The chemical exposure toxicity space (CETS) model: Displaying exposure time, aqueous and organic concentration, activity, and onset of toxicity
[…] ic action using experimental data or predictive methods such as Abraham‐type polyparameter linear free energy relationship or by fundamental quantum chemical‐based estimation using approaches such as COSMO‐RS. Our primary purpose in the present study has been to present the concept of the CETS plot as a step toward evaluation of chemical‐specific toxicity. The implications for effective and econom […]
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