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What is BIOVIA TURBOMOLE?

BIOVIA TURBOMOLE is a cutting-edge software suite designed for quantum chemistry, focusing on ab initio electronic structure calculations applicable to diverse systems like molecules, clusters, periodic structures, and solutions. Initially created at the University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, it is now overseen by TURBOMOLE GmbH, which has broadened its functionality to encompass a variety of computational techniques, including density functional theory (DFT), Møller–Plesset perturbation theory, coupled-cluster methods, and GW-Bethe–Salpeter approaches. The software is particularly notable for its accuracy in predicting outcomes related to chemical reactions, spectroscopy, and the simulation of optical devices. Among its standout features are the optimization of reaction pathways, identification of transition states, and the modeling of solvation effects using COSMO-RS. Furthermore, its spectroscopic capabilities span a multitude of methods such as IR, Raman, VCD, UV-Vis, and vibronic spectra, while its optical property simulations are bolstered by advanced techniques for spin-orbit coupling and relativistic all-electron calculations. As a result, BIOVIA TURBOMOLE proves to be an invaluable tool for researchers delving into intricate chemical systems and their underlying properties, paving the way for innovative discoveries in the field of quantum chemistry. With its comprehensive range of features, it continues to be a cornerstone for academics and industry professionals alike.

What is BIOVIA COSMOtherm?

BIOVIA COSMOtherm is an advanced software application that employs the COSMO-RS methodology, integrating quantum chemistry with thermodynamic principles to predict the thermodynamic properties of liquid compounds. It analyzes the chemical potential of molecules in both pure and mixed liquid forms across a range of temperatures, which enables the assessment of various characteristics such as solubility, partition coefficients, vapor pressures, and phase diagrams. Unlike alternative methods, COSMOtherm relies on thermodynamically consistent equations to calculate properties based on concentration and temperature, thereby improving its precision. This tool provides predictions for the solubility of liquids, solids, and gases, along with activity coefficients, two-phase partitioning like LogP, phase behavior, vapor pressures, free energy of solvation, pKa values, energy of transfer to liquid-liquid interfaces, micellar and membrane partitioning, and interfacial tension. Furthermore, COSMOtherm features an intuitive graphical interface in addition to a command-line option, enabling seamless incorporation into existing workflows, which enhances its adaptability for researchers. With its extensive functionality, COSMOtherm stands out as an indispensable resource for those aiming to gain deeper insights into the intricate behavior of liquid systems. Researchers can leverage this tool not only for theoretical predictions but also for practical applications in various scientific fields.

Media

Media

Integrations Supported

Additional information not provided

Integrations Supported

Additional information not provided

API Availability

Has API

API Availability

Has API

Pricing Information

Pricing not provided.
Free Trial Offered?
Free Version

Pricing Information

Pricing not provided.
Free Trial Offered?
Free Version

Supported Platforms

SaaS
Android
iPhone
iPad
Windows
Mac
On-Prem
Chromebook
Linux

Supported Platforms

SaaS
Android
iPhone
iPad
Windows
Mac
On-Prem
Chromebook
Linux

Customer Service / Support

Standard Support
24 Hour Support
Web-Based Support

Customer Service / Support

Standard Support
24 Hour Support
Web-Based Support

Training Options

Documentation Hub
Webinars
Online Training
On-Site Training

Training Options

Documentation Hub
Webinars
Online Training
On-Site Training

Company Facts

Organization Name

Dassault Systèmes

Date Founded

1981

Company Location

France

Company Website

www.3ds.com/products/biovia/turbomole

Company Facts

Organization Name

Dassault Systèmes

Date Founded

1981

Company Location

France

Company Website

www.3ds.com/products/biovia/cosmo-rs/cosmotherm

Categories and Features

Chemical

Certificates of Analysis
Chemical Process Simulation
Computer-Assisted Structure Elucidation (CASE)
ISO Management
Inventory Management
Particle Tracking
Reporting & Statistics
Samples Tracking
Traceability
Uncertainty Analysis

Categories and Features

Chemical

Certificates of Analysis
Chemical Process Simulation
Computer-Assisted Structure Elucidation (CASE)
ISO Management
Inventory Management
Particle Tracking
Reporting & Statistics
Samples Tracking
Traceability
Uncertainty Analysis

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