Solvation Chemistry solutions are based on COSMO-RS theory. COSMO-RS is an algorithm that calculates the chemical potential differences of molecules in liquids. This chemical potential difference will be transformed into properties such as solubilities, activities or vapor pressures. The main advantage of COSMO-RS is that it uses quantum chemically (i.e. first principles) generated charge density surfaces to describe each molecule and its interactions with other molecules. Moreover, COSMO-RS is about a factor of 1000 or more times faster than simulation methods based on molecular dynamics.
Perpetual licenses, Free teaching license offered with training
BIOVIA COSMOplex is up to 10,000 times faster than MD simulations. Mechanistic prediction of micellar, microemulsion and membrane properties. No additional fitting of parameters. Interfaces and surfaces, e.g., interfacial and surface tension (IFT)
Critical micelle concentrations (CMC) Microemulsions, e.g., fish points, equivalent alkyl carbon numbers (EACN)
TURBOMOLE a very fast DFT code for molecules and solids, excited states and spectra using DFT/CC.
Simple and fast thermodynamic property prediction. Reliable, robust and predictive into unknown areas due to unique first principles approach. Versatile and powerful toolbox suited equally for non-specialists and simulation experts. The greatest advantages of BIOVIA COSMOtherm are its general applicability and its high predictivity.
BIOVIA COSMOconf is a flexible tool box for conformer generation. It enables you to use pre-defined procedures that are optimized for the generation of the most relevant conformers for COSMO-RS. Obtain optimal conformer sets for COSMOtherm. Straightforward usage for non-experts - no quantum chemistry knowledge required. Flexible modular toolbox for experts
COSMO database is a high quality collections of pre-calculated compound information needed for COSMO-RS calculations. It includes data on the quantum chemical levels supported by BIOVIA COSMOtherm. Each compound is represented by a set of COSMO (σ-surface information) and energy (gas phase energy) files and additional files containing physical compound data.
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