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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 AQChemSim?

AQChemSim, an advanced cloud-based service developed by SandboxAQ, employs Large Quantitative Models (LQMs) rooted in physical and chemical principles to revolutionize the field of materials discovery and improvement. By integrating methodologies such as Density Functional Theory (DFT), Iterative Full Configuration Interaction (iFCI), Generative AI, Bayesian Optimization, and Chemical Foundation Models, AQChemSim enables accurate simulations of molecular and material behavior in practical applications. Its capabilities include predicting performance across various stress scenarios, accelerating formulations through in silico assessments, and exploring environmentally friendly chemical processes. Notably, AQChemSim has made significant strides in the realm of battery technology, reducing the prediction time for the end-of-life of lithium-ion batteries by an impressive 95%, while achieving 35 times greater precision with only a fraction of the previously necessary data. This groundbreaking progress not only enhances the efficiency of research but also opens up opportunities for more sustainable energy solutions in the future. As such, AQChemSim stands at the forefront of innovation, driving advancements that could reshape entire industries.

Media

Media

Integrations Supported

Amazon Web Services (AWS)

Integrations Supported

Amazon Web Services (AWS)

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

SandboxAQ

Date Founded

2021

Company Location

United States

Company Website

www.sandboxaq.com/solutions/aqchemsim

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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