Simulate absorption and two-dimensional electronic spectroscopy for tunable molecular systems
Welcome to the Optical REspOnse Simulator (OREOS), the package that allows simulation of the optical response and spectra for tunable molecular systems!
In distribution 1.0, users of OREO can simulate linear absorption and two-dimensional electronic sspectroscopy (2DES) for the following molecular systems: monomer, Frenkel-exciton (FE) dimer
For all systems, both electronic and nuclear degrees of freedom are included and have handles for a wide range of tunability.
OREOS is created in a way that allows users of all coding levels to interact with the models and tailor them to fit their needs. Since all components of this package are open-sourced, please feel free to venture into the backend functions and modify them to your desire!
If you encounter bugs, have ideas for new functionalities, and/or have made edits to the code that you think should be incorporated to the online package, please feel free to contact me at jonathanschultz2022@u.northwestern.edu. I sincerely hope OREOS has a positive impact on your research and/or teaching/learning needs!
Also please check out my other codes at {github.com/jonathanschultzNU}!
Published works utilizing current and/or past versions of OREOS:
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Influence of Vibronic Coupling on Ultrafast Singlet Fission in a Linear Terrylenediimide Dimer Jonathan D. Schultz, Jae Yoon Shin, Michelle Chen, James P. O’Connor, Ryan M. Young, Mark A. Ratner, and Michael R. Wasielewski Journal of the American Chemical Society 2021 143 (4), 2049-2058 DOI: 10.1021/jacs.0c12201
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Balancing Charge Transfer and Frenkel Exciton Coupling Leads to Excimer Formation in Molecular Dimers: Implications for Singlet Fission Youn Jue Bae, Daiki Shimizu, Jonathan D. Schultz, Gyeongwon Kang, Jiawang Zhou, George C. Schatz, Atsuhiro Osuka, and Michael R. Wasielewski The Journal of Physical Chemistry A 2020 124 (41), 8478-8487 DOI: 10.1021/acs.jpca.0c07646
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Steric Interactions Impact Vibronic and Vibrational Coherences in Perylenediimide Cyclophanes Jonathan D. Schultz, Adam F. Coleman, Aritra Mandal, Jae Yoon Shin, Mark A. Ratner, Ryan M. Young, and Michael R. Wasielewski The Journal of Physical Chemistry Letters 2019 10 (23), 7498-7504 DOI: 10.1021/acs.jpclett.9b02923