UV–Visible Absorption Prediction
Vertical singlet excitations, absorption curves and transition orbitals.
Overview
Predict vertical singlet absorption transitions with TDA or TDDFT, visualize leading natural-transition-orbital pairs, and inspect an illustrative broadened spectrum. These calculations do not establish photostability, fluorescence yield, emission spectra or absolute absorption coefficients.
Run UV–Visible Absorption Prediction on Neurosnap
The UV–Visible Absorption Prediction online webserver allows anybody with a Neurosnap account to run and access UV–Visible Absorption Prediction, no downloads required. Information submitted through this webserver is kept confidential and never sold to third parties as detailed by our strong Terms of Use and Privacy Policy.
Features
- Vertical singlet excitations, absorption curves and transition orbitals.
- Scientific results with explicit units and documented interpretation limits.
Statistics
Neurosnap periodically calculates runtime statistics based on job execution data. These estimates provide a general guideline for how long your job may take, but actual runtimes can vary significantly depending on factors like input size or settings used.
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API Request
Access UV–Visible Absorption Prediction using the Neurosnap API by sending a request using any programming language with HTTP support. To safely generate an API key, visit the API tab of your overview page.
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Citations
Please cite the original work when using UV–Visible Absorption Prediction in publications or research outputs.
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https://doi.org/10.1063/5.0006074 |
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https://pyscf.org/ |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |