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Prediction Challenge: Cyclobutanone Photochemistry

The simulation of photochemical molecular dynamics has been a major challenge to theoretical chemistry because of the need to simultaneously describe quantum mechanical effects of both nuclei and electrons. Numerous advances have been made over the past decade and many would agree that excited state simulations have demonstrated their value in the interpretation of experiments. However, one can question whether these simulations have been unambiguously predictive. True predictive capabilities would pave the way to rational design of light-driven molecular systems, with revolutionary implications for renewable solar energy (directly to electricity or to fuels), bioimaging, optogenetics, and photochemical synthesis. Thankfully, new ultrafast diffraction experiments1 have come on-line which provide both spatio-temporal resolution on the atomic scale, i.e. molecular movies. This provides a novel opportunity — a double-blind test of the accuracy of excited state simulations.

Based on intensive discussions during a CECAM workshop, we have arranged for such a test and challenge the community to predict the results of the experiment and prepare manuscripts for submission to a special issue in The Journal of Chemical Physics. To be considered, submissions must be received before the experimental results are revealed (no earlier than January 2024) and they must include direct predictions of the key experimental observables (details provided below). In the spirit of the challenge, we will be requiring contributors to upload their manuscript to arXiv prior to JCP submission. Upon submission to JCP, authors must then include the pre-print DOI in their cover letter and in their original manuscript (for reference during revisions). We are excited to see the outcome and rooting for the success of the simulations!

1 M. Centurion, T. J. A. Wolf, and J. Yang, Ultrafast Imaging of Molecules with Electron Diffraction, Ann. Rev. Phys. Chem. 73, 21 (2022).

Guest Editors: Todd Martínez, Thomas Wolf, Petr Slavíček, Graham Worth, Mario Barbatti, Basile Curchod, Sara Bonella, with JCP Editor David Manolopoulos.

Saikat Mukherjee; Rafael S. Mattos; Josene M. Toldo; Hans Lischka; Mario Barbatti
J. Eng; C. D. Rankine; T. J. Penfold
Jiří Janoš; Joao Pedro Figueira Nunes; Daniel Hollas; Petr Slavíček; Basile F. E. Curchod
Jiří Suchan; Fangchun Liang; Andrew S. Durden; Benjamin G. Levine
Xincheng Miao; Kira Diemer; Roland Mitrić
Alberto Martín Santa Daría; Javier Hernández-Rodríguez; Lea M. Ibele; Sandra Gómez
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