Organic Molecules: Molecular Structure, Photochemical Properties, and Computational Studies

Dear Colleagues,

Organic photochemistry is a vibrant field at the interface of molecular design, spectroscopy, and computational modeling. Photochemical organic molecules play pivotal roles in light-driven processes, including photoisomerization, photoredox catalysis, singlet fission, and energy/electron transfer. Their structural diversity and tunable photophysical properties make them central to the development of next-generation solar energy conversion, photocatalysis, photodynamic therapy, and advanced functional materials.

Recent advances in both experimental techniques and computational methods have greatly expanded our ability to probe and predict the behavior of photochemical organic molecules. Ultrafast spectroscopy has provided new insights into excited-state dynamics, while quantum-chemical calculations, multiscale simulations, and machine-learning approaches are enabling accurate predictions of molecular properties and photochemical pathways. Importantly, the synergistic combination of molecular structure determination, photophysical characterization, and computational studies provides a deeper understanding of the structure–property–function relationships that underlie photochemical reactivity. 

This Special Issue, entitled “Organic Molecules: Molecular Structure, Photochemical Properties, and Computational Studies”, presents a collection of high-quality contributions highlighting recent progress in this interdisciplinary domain. We welcome both original research articles and comprehensive reviews that address, but are not limited to, the following topics:

• Design and synthesis of novel photochemical organic molecules;
• Excited-state dynamics and photophysical mechanisms;
• Computational and theoretical studies of molecular photochemistry;
• Structure–property relationships in photochemical reactivity;
• Applications in photocatalysis, solar energy, optoelectronics, and biomedicine;
• Integration of spectroscopy and computational modeling for mechanistic insights.

We believe this Special Issue will provide an excellent platform for researchers to share new results, exchange ideas, and stimulate further progress at the crossroads of molecular photochemistry and computational science.

Prof. Dr. Jun Gao
Prof. Dr. Shmuel Zilberg
Guest Editors

Manuscript Submission Information

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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.