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
About BIOVIA TURBOMOLE
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.
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BIOVIA COSMO-RS is a comprehensive toolbox for modeling and predicting fluid phase properties, enabling chemical engineers, chemists, formulation engineers, and materials scientists to research and develop new solutions faster and more efficiently than with test and experimentation alone, thus accelerating innovation and reducing costs. COSMO-RS simulations are based on a sound scientific theory, which ensures robust and reliable predictions over the whole range of chemistry in the liquid state. The first-principle approach allows for predictions of new, not yet synthesized compounds, reaching beyond the known chemical space. BIOVIA’s COSMO team consists of the original inventors of COSMO-RS, assuring timely support and prime expertise to help solve even the most challenging problems in solution thermodynamics. Key benefits include a robust scientific foundation combining quantum chemistry and thermodynamics to ensure accuracy and reliability.
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FindMolecule
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BIOVIA COSMOtherm
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.
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Integrations
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Company Information
Dassault Systèmes
Founded: 1981
France
www.3ds.com/products/biovia/turbomole
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Product Details
Platforms Supported
Windows
Mac
Linux
Training
Documentation
Live Online
Webinars
In Person
Videos
Support
Phone Support
24/7 Live Support
Online
BIOVIA TURBOMOLE Frequently Asked Questions
Q: What kinds of users and organization types does BIOVIA TURBOMOLE work with?
BIOVIA TURBOMOLE works with these users and organization types: Mid Size Business, Small Business, Enterprise, Freelance, Nonprofit, Government, and Startup.
Q: What languages does BIOVIA TURBOMOLE support in their product?
BIOVIA TURBOMOLE supports these languages: English.
Q: What kind of support options does BIOVIA TURBOMOLE offer?
BIOVIA TURBOMOLE offers support via phone support, 24/7 live support, and online.
Q: What type of training does BIOVIA TURBOMOLE provide?
BIOVIA TURBOMOLE provides training in the form of documentation, live online, webinars, in person, and videos.
