BIOVIA COSMOtherm

BIOVIA COSMOtherm

Dassault Systèmes
BIOVIA TURBOMOLE

BIOVIA TURBOMOLE

Dassault Systèmes
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About

BIOVIA COSMOtherm is an advanced COSMO-RS implementation that combines quantum chemistry and thermodynamics to predict thermodynamic properties of liquids. It calculates the chemical potential of molecules in pure or mixed liquids across variable temperatures, enabling the prediction of properties such as solubility, partitioning, vapor pressure, and phase diagrams. Unlike other methods, COSMOtherm applies thermodynamically consistent equations to predict properties as functions of concentration and temperature. Key features include the ability to predict solubility of liquids, solids, and gases; activity coefficients; two-phase partitioning (e.g., LogP); phase behavior; vapor pressures; free energy of solvation; pKa; energy of transfer to liquid-liquid interfaces; micelle and membrane partitioning; and interfacial tension. COSMOtherm offers an easy-to-use graphical interface and a command-line version for seamless integration into existing workflows.

About

BIOVIA TURBOMOLE is a high-performance quantum chemistry software package designed for ab initio electronic structure calculations across molecules, clusters, periodic systems, and solutions. Developed initially by the University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, and now maintained by TURBOMOLE GmbH, it offers a comprehensive suite of computational methods, including density functional theory (DFT), Møller–Plesset perturbation theory, coupled-cluster techniques, and GW-Bethe–Salpeter methods. It excels in delivering accurate predictions for chemical reactions, spectroscopy, and optical device simulations, with features like reaction path optimizations, transition state searches, and solvation effects modeled using COSMO-RS. Spectroscopic capabilities encompass IR, Raman, VCD, UV-Vis, and vibronic spectra, while optical property simulations benefit from advanced spin-orbit coupling methods and relativistic all-electron calculations.

Platforms Supported

Windows
Mac
Linux
Cloud
On-Premises
iPhone
iPad
Android
Chromebook

Platforms Supported

Windows
Mac
Linux
Cloud
On-Premises
iPhone
iPad
Android
Chromebook

Audience

Chemical engineers and researchers interested in a tool to predict thermodynamic properties of liquids accurately, facilitating efficient solvent selection and formulation design

Audience

Computational chemists and materials scientists seeking a tool for accurate and efficient quantum chemical simulations, enabling in-depth analysis of molecular structures, reactions, and properties

Support

Phone Support
24/7 Live Support
Online

Support

Phone Support
24/7 Live Support
Online

API

Offers API

API

Offers API

Screenshots and Videos

Screenshots and Videos

Pricing

No information available.
Free Version
Free Trial

Pricing

No information available.
Free Version
Free Trial

Reviews/Ratings

Overall 5.0 / 5
ease 4.0 / 5
features 4.0 / 5
design 4.0 / 5
support 3.0 / 5

Reviews/Ratings

Overall 0.0 / 5
ease 0.0 / 5
features 0.0 / 5
design 0.0 / 5
support 0.0 / 5

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Training

Documentation
Webinars
Live Online
In Person

Training

Documentation
Webinars
Live Online
In Person

Company Information

Dassault Systèmes
Founded: 1981
France
www.3ds.com/products/biovia/cosmo-rs/cosmotherm

Company Information

Dassault Systèmes
Founded: 1981
France
www.3ds.com/products/biovia/turbomole

Alternatives

BIOVIA COSMO-RS

BIOVIA COSMO-RS

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BIOVIA TURBOMOLE

BIOVIA TURBOMOLE

Dassault Systèmes

Categories

Categories

Integrations

No info available.

Integrations

No info available.
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