Average Ratings 0 Ratings
Average Ratings 0 Ratings
Description
BIOVIA TURBOMOLE is an advanced software package for quantum chemistry that specializes in ab initio electronic structure calculations for a variety of systems, including molecules, clusters, periodic structures, and solutions. Originally developed at the University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, the package is currently managed by TURBOMOLE GmbH, which has expanded its capabilities to include a wide range of computational methods such as density functional theory (DFT), Møller–Plesset perturbation theory, coupled-cluster techniques, and GW-Bethe–Salpeter approaches. It stands out for its ability to provide precise predictions related to chemical reactions, spectroscopy, and simulations of optical devices. Key features include optimization of reaction pathways, searches for transition states, and the modeling of solvation effects through COSMO-RS. Additionally, its spectroscopic tools cover various techniques such as IR, Raman, VCD, UV-Vis, and vibronic spectra, while simulations of optical properties are enhanced by sophisticated methods for spin-orbit coupling and relativistic all-electron calculations. This powerful software thus serves as an essential resource for researchers aiming to explore complex chemical systems and their properties.
Description
SPECTRA is an innovative platform that leverages AI for data analytics and integration, enabling organizations to smartly gather, harmonize, process, and transfer data from various systems, thereby unlocking significant business value from diverse data sources. By centralizing data that is frequently dispersed across different applications and locations, it facilitates more seamless operations, quicker insights, and diminishes operational hurdles. SPECTRA also provides advanced services for data extraction and management, helping to establish scalable data lakes that act as a unified source of truth while modernizing data warehouses to enhance speed, efficiency, and analytical capabilities. It is capable of processing both structured and unstructured data and utilizes AI-enhanced analytics to aid businesses in extracting actionable insights, ultimately refining decision-making processes across various functions. Furthermore, SPECTRA streamlines analytics projects and bolsters research and development along with compliance efforts by integrating and standardizing data through technologies like optical character recognition and intelligent data labeling, which significantly enhances operational agility. In this way, organizations can better adapt to changing market demands and improve overall productivity.
API Access
Has API
No
API Access
Has API
No
Integrations
Databricks
No
Java
No
MySQL
No
Oracle Cloud Infrastructure
No
PHP
No
PostgreSQL
No
Python
No
SQL Server
No
Snowflake
No
Tableau
No
Integrations
Databricks
Yes
Java
Yes
MySQL
Yes
Oracle Cloud Infrastructure
Yes
PHP
Yes
PostgreSQL
Yes
Python
Yes
SQL Server
Yes
Snowflake
Yes
Tableau
Yes
Pricing Details
No price information available.
Free Trial
No
Free Version
No
Pricing Details
No price information available.
Free Trial
No
Free Version
No
Deployment
Web-Based
No
On-Premises
No
iPhone App
No
iPad App
No
Android App
No
Windows
Yes
Mac
Yes
Linux
Yes
Chromebook
No
Deployment
Web-Based
Yes
On-Premises
No
iPhone App
No
iPad App
No
Android App
No
Windows
No
Mac
No
Linux
No
Chromebook
No
Customer Support
Business Hours
Yes
Live Rep (24/7)
Yes
Online Support
Yes
Customer Support
Business Hours
Yes
Live Rep (24/7)
No
Online Support
Yes
Types of Training
Training Docs
Yes
Webinars
Yes
Live Training (Online)
Yes
In Person
Yes
Types of Training
Training Docs
Yes
Webinars
No
Live Training (Online)
Yes
In Person
No
Vendor Details
Company Name
Dassault Systèmes
Founded
1981
Country
France
Website
www.3ds.com/products/biovia/turbomole
Vendor Details
Company Name
Relevance Lab
Founded
2011
Country
United States
Website
www.relevancelab.com/platforms/spectra
Product Features
Chemical
Certificates of Analysis
No
Chemical Process Simulation
No
Computer-Assisted Structure Elucidation (CASE)
No
ISO Management
No
Inventory Management
No
Particle Tracking
No
Reporting & Statistics
No
Samples Tracking
No
Traceability
No
Uncertainty Analysis
No