Exploring direct prediction of surface tension from COSMO-RS theory
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.06.036
Abstract: Abstract In this work, the potential of COSMO-RS for direct prediction of surface tension through a desolvation-based model is explored. It is shown that for most investigated molecules, the model gives reasonable approximation of the… read more here.
Keywords: direct prediction; cosmo; surface; surface tension ... See more keywords
Predicting phase equilibrium for polymer solutions using COSMO-SAC
Sign Up to like & getrecommendations! Published in 2018 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2018.05.003
Abstract: Abstract With the aim of predicting mixture behavior based on information of pure components only, COSMO-based models have emerged as a promising alternative. Several works in the literature are available attesting the good performance of… read more here.
Keywords: methodology; cosmo; equilibrium; polymer ... See more keywords
Prediction of ethenzamide solubility in organic solvents by explicit inclusions of intermolecular interactions within the framework of COSMO-RS-DARE
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2019.111163
Abstract: Abstract The solubility of ethenzamide (Et) in six organic solvents has been found to be very imprecisely predicted by COSMO-RS approach leading to error of computed mole fractions between 360% for methanol (MeOH) up to… read more here.
Keywords: intermolecular interactions; cosmo; solubility; cosmo dare ... See more keywords
Design of Ionic Liquids for Fluorinated Gas Absorption: COSMO-RS Selection and Solubility Experiments
Sign Up to like & getrecommendations! Published in 2022 at "Environmental Science & Technology"
DOI: 10.1021/acs.est.2c00051
Abstract: In recent years, the fight against climate change and the mitigation of the impact of fluorinated gases (F-gases) on the atmosphere is a global concern. Development of technologies that help to efficiently separate and recycle… read more here.
Keywords: gas absorption; cosmo; design ionic; ionic liquids ... See more keywords
Computation of City-descriptive Parameters for High-resolution Numerical Weather Prediction in Moscow Megacity in the Framework of the COSMO Model
Sign Up to like & getrecommendations! Published in 2020 at "Russian Meteorology and Hydrology"
DOI: 10.3103/s1068373920070079
Abstract: A new methodology is proposed for computing the city-descriptive parameters for the TERRA_URB scheme in the COSMO model. It is based on the GIS analysis of OpenStreetMap data, Sentinel-2 satellite images, and global land cover… read more here.
Keywords: moscow megacity; cosmo model; descriptive parameters; high resolution ... See more keywords
COVID-19 in German Competitive Sports: Protocol for a Prospective Multicenter Cohort Study (CoSmo-S)
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Public Health"
DOI: 10.3389/ijph.2022.1604414
Abstract: Objective: It is unclear whether and to what extent COVID-19 infection poses health risks and a chronic impairment of performance in athletes. Identification of individual health risk is an important decision-making basis for managing the… read more here.
Keywords: health; multicenter; cohort; study ... See more keywords
Quantum-Chemical Quasi-Docking for Molecular Dynamics Calculations
Sign Up to like & getrecommendations! Published in 2022 at "Nanomaterials"
DOI: 10.3390/nano12020274
Abstract: The quantum quasi-docking procedure is used to compare the docking accuracies of two quantum-chemical semiempirical methods, namely, PM6-D3H4X and PM7. Quantum quasi-docking is an approximation to quantum docking. In quantum docking, it is necessary to… read more here.
Keywords: cosmo; quantum chemical; quasi docking; pm6 d3h4x ... See more keywords