Modern quasi-chemical models (like COSMO-SAC and COSMO-RS) are invaluable tools for a wide range of applications in chemistry, materials science, and drug discovery, enabling researchers to make informed decisions and explore novel chemical spaces.
What’s New in JCOSMO v3.1.4:
- CS25 and CS25-C Models: Version 3.1.4 officially introduces the CS25 parameter set alongside its ‘compact’ counterpart, CS25-C. These models represent a major step forward, built upon high-quality NWChem calculations and featuring the most recent data updates from LVPP. This addition provides users with highly accurate, state-of-the-art property predictions.
- Updated python interface: pyjcosmo is a Python wrapper for the JCOSMO thermodynamics software. It simplifies interaction with the JCOSMO Java gateway by handling data type conversions automatically.
- Expanded Phase Equilibria (Flash VLE & LLE): brand-new flash calculation routines directly in the user interface. Users can now natively execute flash Vapor-Liquid Equilibrium (VLE) and Liquid-Liquid Equilibrium (LLE) calculations.
The LVPP tool JCOSMO is freely available for personal and academic use, just register and download it here.