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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
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Computational spectroscopy of complex systems
1Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
The Journal of Chemical Physics
|November 7, 2021
Summary
Computational spectroscopy aids in interpreting complex experimental data from natural and synthetic systems. This perspective reviews methods for infrared and visible spectroscopies, discussing current challenges and future directions.
Area of Science:
- Spectroscopy
- Computational Chemistry
- Materials Science
Background:
- Linear and non-linear spectroscopic techniques provide structural and functional insights into complex systems.
- Interpreting experimental spectroscopic data can be challenging due to system complexity and overlapping spectral signatures.
Purpose of the Study:
- To review computational spectroscopy methods applied to infrared and visible spectroscopies in the condensed phase.
- To discuss the role of computational modeling in interpreting complex spectral data.
- To highlight advancements, applications, and future challenges in computational condensed-phase spectroscopy.
Main Methods:
- Review of computational spectroscopy methods for condensed-phase systems.
- Application of computational modeling to interpret infrared and visible spectroscopic data.
- Discussion of advancements in computational approaches for complex systems.
Main Results:
- Computational spectroscopy has significantly advanced in scope, accuracy, and applicability over the past decade.
- These methods enable the interpretation of spectral observables for diverse systems, including proteins, light-harvesting systems, solar cells, and LEDs.
- Specific questions regarding system structure and function have been addressed using computational spectroscopy.
Conclusions:
- Computational spectroscopy is essential for understanding complex experimental data.
- Continued development is needed to address current and future challenges in the field.
- Future work will focus on expanding the capabilities and accuracy of computational spectroscopic methods.
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